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{
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{
"id": "mp-675701",
"created_at": "2022-09-04T14:39:14.982643Z",
"structure_string": "Ca1 Ho2 Se4\n1.0\n4.137525 0.000000 0.000000\n0.000000 7.023115 0.000000\n0.000000 2.232685 6.892413\nCa Ho Se\n1 2 4\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.500000 0.241404 0.769501 Se\n0.000000 0.258382 0.239864 Se\n0.000000 0.741618 0.760136 Se\n0.500000 0.758596 0.230499 Se\n",
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{
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"structure_string": "V6 O2 F22\n1.0\n5.273710 0.000000 0.000000\n-0.007333 5.457184 0.000000\n-0.005942 -2.642861 14.514662\nV O F\n6 2 22\ndirect\n0.999583 0.000256 0.000396 V\n0.491441 0.845076 0.666127 V\n0.994475 0.664812 0.332228 V\n0.499862 0.500048 0.000242 V\n0.975189 0.374196 0.670039 V\n0.489231 0.166609 0.339508 V\n0.795004 0.625380 0.689265 O\n0.421724 0.212183 0.448081 O\n0.792348 0.969687 0.357692 F\n0.698198 0.809861 0.024518 F\n0.296066 0.864274 0.307518 F\n0.914438 0.957998 0.882725 F\n0.587936 0.784018 0.549255 F\n0.918364 0.622596 0.214594 F\n0.423735 0.871317 0.784499 F\n0.088591 0.706267 0.448848 F\n0.412924 0.542150 0.117579 F\n0.701824 0.469819 0.357760 F\n0.802006 0.310646 0.024833 F\n0.198317 0.689643 0.975065 F\n0.286143 0.530798 0.642622 F\n0.207588 0.360089 0.306969 F\n0.586072 0.457518 0.882692 F\n0.927885 0.272987 0.550089 F\n0.592103 0.125041 0.217990 F\n0.093218 0.365143 0.781741 F\n0.087062 0.040573 0.117601 F\n0.709869 0.143069 0.691304 F\n0.301401 0.189852 0.975332 F\n0.207406 0.028089 0.642889 F\n",
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"formula_full": "V6 O2 F22",
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"updated_at": "2021-11-28T01:34:35.567000Z",
"spacegroup": 1
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{
"id": "mp-570146",
"created_at": "2022-09-04T14:39:06.485575Z",
"structure_string": "Zn2 Si8 As4 H72 C24\n1.0\n9.997024 0.000000 0.000000\n-3.015175 10.643460 0.000000\n-3.289754 -1.561406 12.217226\nZn Si As H C\n2 8 4 72 24\ndirect\n0.982554 0.113566 0.404561 Zn\n0.017446 0.886434 0.595439 Zn\n0.139264 0.829265 0.348792 Si\n0.860736 0.170735 0.651208 Si\n0.736828 0.176837 0.162204 Si\n0.730802 0.695495 0.300483 Si\n0.855608 0.693756 0.786258 Si\n0.263172 0.823163 0.837796 Si\n0.269198 0.304505 0.699517 Si\n0.144392 0.306244 0.213742 Si\n0.955150 0.285641 0.299094 As\n0.044850 0.714359 0.700906 As\n0.935671 0.873308 0.389723 As\n0.064329 0.126692 0.610277 As\n0.332866 0.445704 0.376806 H\n0.849258 0.527037 0.355803 H\n0.571578 0.756841 0.404311 H\n0.676772 0.374189 0.106058 H\n0.151811 0.526964 0.172343 H\n0.038702 0.710710 0.158489 H\n0.095064 0.598561 0.372581 H\n0.672246 0.715416 0.616370 H\n0.447048 0.180239 0.722871 H\n0.233595 0.455079 0.088323 H\n0.587476 0.628562 0.707097 H\n0.182673 0.695256 0.499935 H\n0.428422 0.243159 0.595689 H\n0.202511 0.369003 0.866014 H\n0.220433 0.033428 0.860545 H\n0.606691 0.590140 0.110635 H\n0.292791 0.250888 0.891618 H\n0.080568 0.876641 0.153585 H\n0.717136 0.318646 0.594903 H\n0.041791 0.414609 0.057346 H\n0.532541 0.343052 0.719889 H\n0.797489 0.630997 0.133986 H\n0.198843 0.952437 0.974843 H\n0.767605 0.565367 0.455637 H\n0.552952 0.819761 0.277129 H\n0.396587 0.960523 0.395975 H\n0.801157 0.047563 0.025157 H\n0.467459 0.656948 0.280111 H\n0.150742 0.472963 0.644197 H\n0.487803 0.081111 0.181337 H\n0.719089 0.941187 0.628622 H\n0.948693 0.866810 0.945270 H\n0.423098 0.757285 0.995984 H\n0.316315 0.996169 0.498239 H\n0.904936 0.401439 0.627419 H\n0.584975 0.212662 0.284007 H\n0.232395 0.434633 0.544363 H\n0.683685 0.003831 0.501761 H\n0.779567 0.966572 0.139455 H\n0.378129 0.934742 0.702172 H\n0.624320 0.974511 0.036286 H\n0.237825 0.680738 0.984294 H\n0.323228 0.625811 0.893942 H\n0.848189 0.473036 0.827657 H\n0.659007 0.468948 0.330686 H\n0.621871 0.065258 0.297828 H\n0.576902 0.242715 0.004016 H\n0.860316 0.919045 0.824315 H\n0.512197 0.918889 0.818663 H\n0.817327 0.304744 0.500065 H\n0.222018 0.803976 0.184558 H\n0.958209 0.585391 0.942654 H\n0.766405 0.544921 0.911677 H\n0.777982 0.196024 0.815442 H\n0.282864 0.681354 0.405097 H\n0.051307 0.133190 0.054730 H\n0.139684 0.080955 0.175685 H\n0.340993 0.531052 0.669314 H\n0.667134 0.554296 0.623194 H\n0.919432 0.123359 0.846415 H\n0.280911 0.058813 0.371378 H\n0.393309 0.409860 0.889365 H\n0.375680 0.025489 0.963714 H\n0.412524 0.371438 0.292903 H\n0.762175 0.319262 0.015706 H\n0.756323 0.818451 0.897606 H\n0.603413 0.039477 0.604025 H\n0.961298 0.289290 0.841511 H\n0.415025 0.787338 0.715993 H\n0.327754 0.284584 0.383630 H\n0.707209 0.749112 0.108382 H\n0.243677 0.181549 0.102394 H\n0.856083 0.838221 0.871433 C\n0.116542 0.802680 0.196979 C\n0.320187 0.356743 0.327768 C\n0.594833 0.130089 0.238518 C\n0.297434 0.975027 0.409598 C\n0.405167 0.869911 0.761482 C\n0.142477 0.438101 0.124751 C\n0.702566 0.024973 0.590402 C\n0.143917 0.161779 0.128567 C\n0.754110 0.551596 0.367203 C\n0.177644 0.687950 0.412631 C\n0.290370 0.335649 0.850599 C\n0.264012 0.972252 0.916844 C\n0.679813 0.643257 0.672232 C\n0.434334 0.263586 0.682257 C\n0.709630 0.664351 0.149401 C\n0.316361 0.711275 0.937226 C\n0.857523 0.561899 0.875249 C\n0.565666 0.736414 0.317743 C\n0.245890 0.448404 0.632797 C\n0.822356 0.312050 0.587369 C\n0.683639 0.288725 0.062774 C\n0.735988 0.027748 0.083156 C\n0.883458 0.197320 0.803021 C\n",
"nsites": 110,
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"elements": [
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"Si",
"As",
"H",
"C"
],
"chemical_system": "As-C-H-Si-Zn",
"density": 1.2978480412259492,
"density_atomic": 0.08461873144528193,
"volume": 1299.9485825562238,
"volume_molar": 7.116793949923691,
"formula_full": "Zn2 Si8 As4 H72 C24",
"formula_reduced": "ZnSi4As2(H3C)12",
"formula_anonymous": "AB2C4D12E36",
"energy": -552.38930546,
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"updated_at": "2021-11-28T01:34:26.725000Z",
"spacegroup": 2
},
{
"id": "mp-1204617",
"created_at": "2022-09-04T14:39:15.277369Z",
"structure_string": "Ba20 Ga8 Se32\n1.0\n6.346250 -11.927871 0.000000\n6.346250 11.927871 0.000000\n0.000000 0.000000 12.429412\nBa Ga Se\n20 8 32\ndirect\n0.096971 0.896801 0.343409 Ba\n0.103199 0.903029 0.656591 Ba\n0.603199 0.403029 0.843409 Ba\n0.596971 0.396801 0.156591 Ba\n0.903029 0.103199 0.656591 Ba\n0.896801 0.096971 0.343409 Ba\n0.396801 0.596971 0.156591 Ba\n0.403029 0.603199 0.843409 Ba\n0.938540 0.744855 0.004848 Ba\n0.255145 0.061460 0.995152 Ba\n0.755145 0.561460 0.504848 Ba\n0.438540 0.244855 0.495152 Ba\n0.061460 0.255145 0.995152 Ba\n0.744855 0.938540 0.004848 Ba\n0.244855 0.438540 0.495152 Ba\n0.561460 0.755145 0.504848 Ba\n0.995247 0.495247 0.250000 Ba\n0.504753 0.004753 0.750000 Ba\n0.004753 0.504753 0.750000 Ba\n0.495247 0.995247 0.250000 Ba\n0.686273 0.686273 0.230102 Ga\n0.313727 0.313727 0.769898 Ga\n0.813727 0.813727 0.730102 Ga\n0.186273 0.186273 0.269898 Ga\n0.250143 0.749857 0.000000 Ga\n0.750143 0.249857 0.500000 Ga\n0.749857 0.250143 0.000000 Ga\n0.249857 0.750143 0.500000 Ga\n0.523922 0.523922 0.348143 Se\n0.476078 0.476078 0.651857 Se\n0.976078 0.976078 0.848143 Se\n0.023922 0.023922 0.151857 Se\n0.185813 0.812834 0.151495 Se\n0.187166 0.814187 0.848505 Se\n0.687166 0.314187 0.651495 Se\n0.685813 0.312834 0.348505 Se\n0.814187 0.187166 0.848505 Se\n0.812834 0.185813 0.151495 Se\n0.312834 0.685813 0.348505 Se\n0.314187 0.687166 0.651495 Se\n0.838040 0.463794 0.001763 Se\n0.536206 0.161960 0.998237 Se\n0.036206 0.661960 0.501763 Se\n0.338040 0.963794 0.498237 Se\n0.161960 0.536206 0.998237 Se\n0.463794 0.838040 0.001763 Se\n0.963794 0.338040 0.498237 Se\n0.661960 0.036206 0.501763 Se\n0.847836 0.662321 0.257545 Se\n0.337679 0.152164 0.742455 Se\n0.837679 0.652164 0.757545 Se\n0.347836 0.162321 0.242455 Se\n0.152164 0.337679 0.742455 Se\n0.662321 0.847836 0.257545 Se\n0.162321 0.347836 0.242455 Se\n0.652164 0.837679 0.757545 Se\n0.646097 0.646097 0.032180 Se\n0.353903 0.353903 0.967820 Se\n0.853903 0.853903 0.532180 Se\n0.146097 0.146097 0.467820 Se\n",
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"spacegroup": 64
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{
"id": "mp-14091",
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"structure_string": "Al2 Ag2 Se4\n1.0\n-3.021358 3.021358 5.557863\n3.021358 -3.021358 5.557863\n3.021358 3.021358 -5.557863\nAl Ag Se\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Ag\n0.588875 0.625000 0.463875 Se\n0.375000 0.838875 0.963875 Se\n0.161125 0.125000 0.536125 Se\n0.875000 0.411125 0.036125 Se\n",
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{
"id": "mp-1041401",
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"structure_string": "Mg4 Cu8 W8 O32\n1.0\n8.658390 0.000000 0.000000\n0.000000 6.676839 0.000000\n0.000000 0.446076 12.678522\nMg Cu W O\n4 8 8 32\ndirect\n0.838101 0.889949 0.052594 Mg\n0.161899 0.110051 0.947406 Mg\n0.338101 0.110051 0.447406 Mg\n0.661899 0.889949 0.552594 Mg\n0.814975 0.230122 0.866518 Cu\n0.948039 0.624395 0.617554 Cu\n0.051961 0.375605 0.382446 Cu\n0.185025 0.769878 0.133482 Cu\n0.685025 0.230122 0.366518 Cu\n0.551961 0.624395 0.117554 Cu\n0.314975 0.769878 0.633482 Cu\n0.448039 0.375605 0.882446 Cu\n0.543874 0.902585 0.844417 W\n0.956126 0.902585 0.344417 W\n0.921782 0.387773 0.129696 W\n0.043874 0.097415 0.655583 W\n0.078218 0.612227 0.870304 W\n0.421782 0.612227 0.370304 W\n0.578218 0.387773 0.629696 W\n0.456126 0.097415 0.155583 W\n0.765392 0.955859 0.403570 O\n0.987304 0.340301 0.602431 O\n0.431955 0.821266 0.464111 O\n0.931955 0.178734 0.035889 O\n0.734608 0.955859 0.903570 O\n0.234608 0.044141 0.596430 O\n0.891391 0.920971 0.613821 O\n0.111203 0.494756 0.135974 O\n0.388797 0.494756 0.635974 O\n0.128730 0.701713 0.736638 O\n0.628730 0.298287 0.763362 O\n0.888797 0.505244 0.864026 O\n0.108609 0.079029 0.386179 O\n0.449004 0.118689 0.298605 O\n0.707458 0.589293 0.582910 O\n0.792542 0.589293 0.082910 O\n0.949004 0.881311 0.201395 O\n0.611203 0.505244 0.364026 O\n0.550996 0.881311 0.701395 O\n0.568045 0.178734 0.535889 O\n0.512696 0.340301 0.102431 O\n0.871270 0.298287 0.263362 O\n0.265392 0.044141 0.096430 O\n0.608609 0.920971 0.113821 O\n0.068045 0.821266 0.964111 O\n0.207458 0.410707 0.917090 O\n0.012696 0.659699 0.397569 O\n0.487304 0.659699 0.897569 O\n0.391391 0.079029 0.886179 O\n0.292542 0.410707 0.417090 O\n0.371270 0.701713 0.236638 O\n0.050996 0.118689 0.798605 O\n",
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{
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"Ag",
"S"
],
"chemical_system": "Ag-Cd-Ga-S",
"density": 4.546701253147711,
"density_atomic": 0.04127719274248055,
"volume": 387.6232596489914,
"volume_molar": 14.589511446601588,
"formula_full": "Cd4 Ga2 Ag2 S8",
"formula_reduced": "Cd2GaAgS4",
"formula_anonymous": "ABC2D4",
"energy": -61.66589994,
"energy_per_atom": -3.85411874625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.64189994,
"band_gap": 1.0437,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004766,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.632000Z",
"spacegroup": 31
}
]
}