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{
"id": "mp-20668",
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"structure_string": "Dy1 Mn6 Ge6\n1.0\n2.588770 -4.483881 0.000000\n2.588770 4.483881 0.000000\n0.000000 0.000000 8.142519\nDy Mn Ge\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Dy\n0.000000 0.500000 0.749159 Mn\n0.500000 0.000000 0.250841 Mn\n0.500000 0.500000 0.250841 Mn\n0.000000 0.500000 0.250841 Mn\n0.500000 0.000000 0.749159 Mn\n0.500000 0.500000 0.749159 Mn\n0.000000 0.000000 0.655558 Ge\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.500000 Ge\n0.666667 0.333333 0.500000 Ge\n0.000000 0.000000 0.344442 Ge\n",
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{
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"formula_full": "Na3 Ru1 F6",
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"spacegroup": 225
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{
"id": "mp-865907",
"created_at": "2022-09-04T14:46:07.367490Z",
"structure_string": "Li1 Zn3\n1.0\n0.000000 3.068713 3.068713\n3.068713 0.000000 3.068713\n3.068713 3.068713 0.000000\nLi Zn\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n",
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"density": 5.837213628709853,
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"volume": 57.79613742825347,
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"formula_full": "Li1 Zn3",
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"total_magnetization": 3.72e-05,
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"updated_at": "2021-11-28T01:37:25.796000Z",
"spacegroup": 225
},
{
"id": "mp-11295",
"created_at": "2022-09-04T14:46:15.058319Z",
"structure_string": "Dy2 Cd6\n1.0\n3.591807 -5.463124 0.000000\n3.591807 5.463124 0.000000\n0.000000 0.000000 4.892874\nDy Cd\n2 6\ndirect\n0.634395 0.365605 0.250000 Dy\n0.365605 0.634395 0.750000 Dy\n0.176236 0.823764 0.250000 Cd\n0.823764 0.176236 0.750000 Cd\n0.120077 0.310323 0.250000 Cd\n0.879923 0.689677 0.750000 Cd\n0.310323 0.120077 0.750000 Cd\n0.689677 0.879923 0.250000 Cd\n",
"nsites": 8,
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"density": 8.643090171998704,
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"formula_full": "Dy2 Cd6",
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"total_magnetization": 4.3e-06,
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"updated_at": "2021-11-28T01:37:28.091000Z",
"spacegroup": 63
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{
"id": "mp-1197447",
"created_at": "2022-09-04T14:46:07.165976Z",
"structure_string": "Sr4 C16 S16 O16\n1.0\n-8.023944 0.000000 0.000000\n0.000000 0.000000 -11.148495\n0.000000 -11.318724 0.000000\nSr C S O\n4 16 16 16\ndirect\n0.675400 0.262747 0.750000 Sr\n0.175400 0.237253 0.750000 Sr\n0.324600 0.737253 0.250000 Sr\n0.824600 0.762747 0.250000 Sr\n0.956750 0.597848 0.812811 C\n0.456751 0.902152 0.687189 C\n0.043250 0.402152 0.312811 C\n0.543250 0.097848 0.187189 C\n0.043250 0.402152 0.187189 C\n0.543250 0.097848 0.312811 C\n0.956750 0.597848 0.687189 C\n0.456751 0.902152 0.812811 C\n0.938082 0.728880 0.815130 C\n0.438082 0.771120 0.684870 C\n0.061918 0.271120 0.315130 C\n0.561918 0.228880 0.184870 C\n0.061918 0.271120 0.184870 C\n0.561918 0.228880 0.315130 C\n0.938082 0.728880 0.684870 C\n0.438082 0.771120 0.815130 C\n0.958536 0.469577 0.897185 S\n0.458536 0.030423 0.602815 S\n0.041464 0.530423 0.397185 S\n0.541464 0.969577 0.102815 S\n0.041464 0.530423 0.102815 S\n0.541464 0.969577 0.397185 S\n0.958536 0.469577 0.602815 S\n0.458536 0.030423 0.897185 S\n0.907345 0.834790 0.915230 S\n0.407345 0.665210 0.584770 S\n0.092655 0.165210 0.415230 S\n0.592655 0.334790 0.084770 S\n0.092655 0.165210 0.084770 S\n0.592655 0.334790 0.415230 S\n0.907345 0.834790 0.584770 S\n0.407345 0.665210 0.915230 S\n0.414031 0.388851 0.750000 O\n0.914031 0.111149 0.750000 O\n0.585969 0.611149 0.250000 O\n0.085969 0.888851 0.250000 O\n0.940656 0.391234 0.750000 O\n0.440656 0.108766 0.750000 O\n0.059344 0.608766 0.250000 O\n0.559344 0.891234 0.250000 O\n0.104892 0.224693 0.964320 O\n0.604892 0.275307 0.535680 O\n0.895108 0.775307 0.464320 O\n0.395108 0.724693 0.035680 O\n0.895108 0.775307 0.035680 O\n0.395108 0.724693 0.464320 O\n0.104892 0.224693 0.535680 O\n0.604892 0.275307 0.964320 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"C",
"S",
"O"
],
"chemical_system": "C-O-S-Sr",
"density": 2.151175888102157,
"density_atomic": 0.05135724768202857,
"volume": 1012.5153186158057,
"volume_molar": 11.725980327616595,
"formula_full": "Sr4 C16 S16 O16",
"formula_reduced": "SrC4(SO)4",
"formula_anonymous": "AB4C4D4",
"energy": -319.54938018,
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"updated_at": "2021-11-28T01:37:26.605000Z",
"spacegroup": 62
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{
"id": "mp-1094462",
"created_at": "2022-09-04T14:46:07.169195Z",
"structure_string": "Mg1 Zn5\n1.0\n2.395812 -4.149668 0.000000\n2.395812 4.149668 0.000000\n0.000000 0.000000 4.770945\nMg Zn\n1 5\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.345442 0.500000 Zn\n0.654558 0.654558 0.500000 Zn\n0.345442 0.000000 0.500000 Zn\n0.666667 0.333333 0.000000 Zn\n0.333333 0.666667 0.000000 Zn\n",
"nsites": 6,
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"elements": [
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"volume": 94.86379473266653,
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"updated_at": "2021-11-28T01:37:25.074000Z",
"spacegroup": 189
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{
"id": "mp-980198",
"created_at": "2022-09-04T14:46:07.401518Z",
"structure_string": "Tm1 Lu1 Zn2\n1.0\n0.000000 3.497236 3.497236\n3.497236 0.000000 3.497236\n3.497236 3.497236 0.000000\nTm Lu Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.214697592853293,
"density_atomic": 0.04675791905212568,
"volume": 85.54700639138376,
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"formula_full": "Tm1 Lu1 Zn2",
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"energy": -12.95084086,
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{
"id": "mp-1340471",
"created_at": "2022-09-04T14:46:07.451584Z",
"structure_string": "Al2 Mo6 Se4 Cl2 O16\n1.0\n6.564322 0.000000 0.000000\n-0.511020 7.201214 0.000000\n-0.509467 -2.669213 9.531497\nAl Mo Se Cl O\n2 6 4 2 16\ndirect\n0.740251 0.725608 0.741982 Al\n0.257866 0.272231 0.254272 Al\n0.997648 0.499725 0.000217 Mo\n0.002619 0.506203 0.497166 Mo\n0.004221 0.997036 0.998097 Mo\n0.746162 0.269584 0.248355 Mo\n0.254452 0.722213 0.750386 Mo\n0.001404 0.005771 0.503586 Mo\n0.570424 0.160921 0.865654 Se\n0.423743 0.832396 0.146241 Se\n0.558112 0.266146 0.571595 Se\n0.444543 0.742818 0.426727 Se\n0.878539 0.734130 0.252274 Cl\n0.121337 0.264942 0.748617 Cl\n0.973981 0.700477 0.869321 O\n0.520179 0.680124 0.834611 O\n0.506275 0.266064 0.395728 O\n0.705233 0.379413 0.940252 O\n0.250716 0.548287 0.371269 O\n0.300515 0.937689 0.469258 O\n0.023581 0.294372 0.127557 O\n0.771277 0.998730 0.838119 O\n0.701980 0.072072 0.541252 O\n0.224395 0.997519 0.166712 O\n0.962479 0.786533 0.623321 O\n0.039229 0.221779 0.379061 O\n0.291194 0.618455 0.051670 O\n0.756713 0.458124 0.622125 O\n0.477814 0.309418 0.160904 O\n0.493116 0.731217 0.603673 O\n",
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"formula_full": "Al2 Mo6 Se4 Cl2 O16",
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{
"id": "mp-1173214",
"created_at": "2022-09-04T14:46:07.516671Z",
"structure_string": "Sr8 La4 Mg2 Ru4 O24\n1.0\n3.686290 -0.090387 -1.387072\n-0.411125 3.664408 -1.387072\n3.049137 3.327367 41.378163\nSr La Mg Ru O\n8 4 2 4 24\ndirect\n0.353138 0.353138 0.950834 Sr\n0.353839 0.353839 0.451947 Sr\n0.646862 0.646862 0.549166 Sr\n0.351149 0.351149 0.284601 Sr\n0.651945 0.651945 0.382838 Sr\n0.348055 0.348055 0.117162 Sr\n0.648851 0.648851 0.215399 Sr\n0.646161 0.646161 0.048053 Sr\n0.342802 0.342802 0.787285 La\n0.665178 0.665178 0.878100 La\n0.334822 0.334822 0.621900 La\n0.657198 0.657198 0.712715 La\n0.998569 0.998569 0.832835 Mg\n0.001431 0.001431 0.667165 Mg\n0.000767 0.000767 0.333645 Ru\n0.999233 0.999233 0.166355 Ru\n0.996842 0.996842 0.998872 Ru\n0.003158 0.003158 0.501128 Ru\n0.995521 0.496915 0.832632 O\n0.135217 0.135217 0.889699 O\n0.004479 0.503085 0.667368 O\n0.158378 0.158378 0.726506 O\n0.496915 0.995521 0.832632 O\n0.000715 0.501470 0.500579 O\n0.163547 0.163547 0.556201 O\n0.836453 0.836453 0.943799 O\n0.503085 0.004479 0.667368 O\n0.000751 0.500861 0.333718 O\n0.157318 0.157318 0.388234 O\n0.841622 0.841622 0.773494 O\n0.501470 0.000715 0.500579 O\n0.999249 0.499139 0.166282 O\n0.155709 0.155709 0.220821 O\n0.864783 0.864783 0.610301 O\n0.500861 0.000751 0.333718 O\n0.999285 0.498530 0.999421 O\n0.155034 0.155034 0.053533 O\n0.844966 0.844966 0.446467 O\n0.499139 0.999249 0.166282 O\n0.844291 0.844291 0.279179 O\n0.498530 0.999285 0.999421 O\n0.842682 0.842682 0.111766 O\n",
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"formula_full": "Sr8 La4 Mg2 Ru4 O24",
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{
"id": "mp-705497",
"created_at": "2022-09-04T14:46:07.549031Z",
"structure_string": "Ga8 P8 H36 N4 O44\n1.0\n9.878770 0.000000 0.000000\n0.000000 9.945543 0.000000\n0.000000 8.235058 9.910974\nGa P H N O\n8 8 36 4 44\ndirect\n0.762774 0.289884 0.828175 Ga\n0.526569 0.985247 0.131057 Ga\n0.262774 0.710116 0.671825 Ga\n0.026569 0.014753 0.368943 Ga\n0.973431 0.985247 0.631057 Ga\n0.737226 0.289884 0.328175 Ga\n0.473431 0.014753 0.868943 Ga\n0.237226 0.710116 0.171825 Ga\n0.459676 0.346211 0.844767 P\n0.305345 0.837497 0.369300 P\n0.959676 0.653789 0.655233 P\n0.805345 0.162503 0.130700 P\n0.194655 0.837497 0.869300 P\n0.040324 0.346211 0.344767 P\n0.694655 0.162503 0.630700 P\n0.540324 0.653789 0.155233 P\n0.175414 0.239351 0.833718 H\n0.004057 0.169259 0.894497 H\n0.759453 0.422538 0.563291 H\n0.133805 0.448637 0.622278 H\n0.741370 0.690501 0.344593 H\n0.889025 0.688698 0.413454 H\n0.127270 0.341181 0.878517 H\n0.055714 0.887187 0.191534 H\n0.290011 0.031480 0.026112 H\n0.627270 0.658819 0.621483 H\n0.633805 0.551363 0.877722 H\n0.740547 0.422538 0.063291 H\n0.504057 0.830741 0.605503 H\n0.790011 0.968520 0.473888 H\n0.675414 0.760649 0.666282 H\n0.555714 0.112813 0.308466 H\n0.758630 0.690501 0.844593 H\n0.610975 0.688698 0.913454 H\n0.389025 0.311302 0.086546 H\n0.241370 0.309499 0.155407 H\n0.444286 0.887187 0.691534 H\n0.324586 0.239351 0.333718 H\n0.209989 0.031480 0.526112 H\n0.495943 0.169259 0.394497 H\n0.259453 0.577462 0.936709 H\n0.366195 0.448637 0.122278 H\n0.372730 0.341181 0.378517 H\n0.709989 0.968520 0.973888 H\n0.944286 0.112813 0.808466 H\n0.872730 0.658819 0.121483 H\n0.110975 0.311302 0.586546 H\n0.258630 0.309499 0.655407 H\n0.866195 0.551363 0.377722 H\n0.240547 0.577462 0.436709 H\n0.995943 0.830741 0.105503 H\n0.824586 0.760649 0.166282 H\n0.842716 0.667199 0.354175 N\n0.657284 0.667199 0.854175 N\n0.342716 0.332801 0.145825 N\n0.157284 0.332801 0.645825 N\n0.646505 0.066777 0.935515 O\n0.407549 0.238759 0.802948 O\n0.139155 0.219340 0.914767 O\n0.082789 0.859683 0.133683 O\n0.270504 0.690815 0.351688 O\n0.825282 0.271984 0.979301 O\n0.862330 0.507345 0.698792 O\n0.601277 0.425539 0.778336 O\n0.101277 0.574461 0.721664 O\n0.362330 0.492655 0.801208 O\n0.325282 0.728016 0.520699 O\n0.974861 0.773102 0.498687 O\n0.435200 0.926134 0.288545 O\n0.687378 0.033838 0.190328 O\n0.639155 0.780660 0.585233 O\n0.187378 0.966162 0.309672 O\n0.935200 0.073866 0.211455 O\n0.474861 0.226898 0.001313 O\n0.907549 0.761241 0.697052 O\n0.417211 0.859683 0.633683 O\n0.229496 0.690815 0.851688 O\n0.146505 0.933223 0.564485 O\n0.853495 0.066777 0.435515 O\n0.770504 0.309185 0.148312 O\n0.582789 0.140317 0.366317 O\n0.092451 0.238759 0.302948 O\n0.525139 0.773102 0.998687 O\n0.064800 0.926134 0.788545 O\n0.812622 0.033838 0.690328 O\n0.360845 0.219340 0.414767 O\n0.312622 0.966162 0.809672 O\n0.564800 0.073866 0.711455 O\n0.025139 0.226898 0.501313 O\n0.674718 0.271984 0.479301 O\n0.637670 0.507345 0.198792 O\n0.898723 0.425539 0.278336 O\n0.398723 0.574461 0.221664 O\n0.137670 0.492655 0.301208 O\n0.174718 0.728016 0.020699 O\n0.729496 0.309185 0.648312 O\n0.917211 0.140317 0.866317 O\n0.860845 0.780660 0.085233 O\n0.592451 0.761241 0.197052 O\n0.353495 0.933223 0.064485 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
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"P",
"H",
"N",
"O"
],
"chemical_system": "Ga-H-N-O-P",
"density": 2.7316561731839073,
"density_atomic": 0.10269570710265305,
"volume": 973.7505375959049,
"volume_molar": 5.8640628025282115,
"formula_full": "Ga8 P8 H36 N4 O44",
"formula_reduced": "Ga2P2H9NO11",
"formula_anonymous": "AB2C2D9E11",
"energy": -612.79887689,
"energy_per_atom": -6.1279887689,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -581.12687689,
"band_gap": 3.4052,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035319,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.358000Z",
"spacegroup": 14
},
{
"id": "mp-1224042",
"created_at": "2022-09-04T14:46:07.558889Z",
"structure_string": "In3 Pt5\n1.0\n2.058134 -3.564792 0.000000\n2.058134 3.564792 0.000000\n0.000000 0.000000 11.095719\nIn Pt\n3 5\ndirect\n0.000000 0.000000 0.500000 In\n0.666667 0.333333 0.234792 In\n0.666667 0.333333 0.765208 In\n0.333333 0.666667 0.120836 Pt\n0.333333 0.666667 0.626777 Pt\n0.333333 0.666667 0.373223 Pt\n0.333333 0.666667 0.879164 Pt\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "In-Pt",
"density": 13.461339711197114,
"density_atomic": 0.04913564936472511,
"volume": 162.8145776728712,
"volume_molar": 12.256153806574794,
"formula_full": "In3 Pt5",
"formula_reduced": "In3Pt5",
"formula_anonymous": "A3B5",
"energy": -40.87091161,
"energy_per_atom": -5.10886395125,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -40.87091161,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:23.227000Z",
"spacegroup": 187
},
{
"id": "mp-1104146",
"created_at": "2022-09-04T14:46:07.599809Z",
"structure_string": "Er1 Al8 Cr4\n1.0\n0.000000 0.000000 5.062873\n-4.443619 4.443619 2.531437\n-4.443619 -4.443619 2.531437\nEr Al Cr\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.000000 0.335294 0.664706 Al\n0.000000 0.664706 0.335294 Al\n0.664706 0.335294 0.335294 Al\n0.335294 0.664706 0.664706 Al\n0.500000 0.778137 0.221863 Al\n0.500000 0.221863 0.778137 Al\n0.721863 0.778137 0.778137 Al\n0.278137 0.221863 0.221863 Al\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n",
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],
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"density": 4.909149350066964,
"density_atomic": 0.0650193604156935,
"volume": 199.94044722811873,
"volume_molar": 9.262073206346791,
"formula_full": "Er1 Al8 Cr4",
"formula_reduced": "Er(Al2Cr)4",
"formula_anonymous": "AB4C8",
"energy": -75.90427391,
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"updated_at": "2021-11-28T01:37:22.428000Z",
"spacegroup": 139
}
]
}