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{
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"results": [
{
"id": "mp-13363",
"created_at": "2022-09-04T14:39:44.411149Z",
"structure_string": "Si2 Pt6\n1.0\n3.954708 3.882805 0.000000\n-3.954708 3.882805 0.000000\n0.000000 3.731071 3.967256\nSi Pt\n2 6\ndirect\n0.714614 0.714614 0.073590 Si\n0.285386 0.285386 0.926410 Si\n0.725884 0.274116 0.500000 Pt\n0.274116 0.725884 0.500000 Pt\n0.815530 0.184470 0.000000 Pt\n0.184470 0.815530 0.000000 Pt\n0.716633 0.716633 0.637021 Pt\n0.283367 0.283367 0.362979 Pt\n",
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},
{
"id": "mp-568801",
"created_at": "2022-09-04T14:39:44.426214Z",
"structure_string": "Pr6 Cu2 Si2 Se14\n1.0\n5.357530 -9.279514 0.000000\n5.357530 9.279514 0.000000\n0.000000 0.000000 6.108789\nPr Cu Si Se\n6 2 2 14\ndirect\n0.873635 0.644737 0.253355 Pr\n0.228898 0.873635 0.753355 Pr\n0.771102 0.126365 0.253355 Pr\n0.644737 0.771102 0.753355 Pr\n0.126365 0.355263 0.753355 Pr\n0.355263 0.228898 0.253355 Pr\n0.000000 0.000000 0.226645 Cu\n0.000000 0.000000 0.726645 Cu\n0.666667 0.333333 0.839589 Si\n0.333333 0.666667 0.339589 Si\n0.254219 0.164234 0.739793 Se\n0.414892 0.522402 0.487850 Se\n0.835766 0.089985 0.739793 Se\n0.477598 0.892490 0.487850 Se\n0.164234 0.910015 0.239793 Se\n0.107510 0.585108 0.487850 Se\n0.745781 0.835766 0.239793 Se\n0.585108 0.477598 0.987850 Se\n0.333333 0.666667 0.968019 Se\n0.910015 0.745781 0.739793 Se\n0.666667 0.333333 0.468019 Se\n0.089985 0.254219 0.239793 Se\n0.522402 0.107510 0.987850 Se\n0.892490 0.414892 0.987850 Se\n",
"nsites": 24,
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"elements": [
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"Si",
"Se"
],
"chemical_system": "Cu-Pr-Se-Si",
"density": 5.834435608837418,
"density_atomic": 0.03951266099985891,
"volume": 607.4002457107533,
"volume_molar": 15.241040738869762,
"formula_full": "Pr6 Cu2 Si2 Se14",
"formula_reduced": "Pr3CuSiSe7",
"formula_anonymous": "ABC3D7",
"energy": -136.01490247,
"energy_per_atom": -5.667287602916667,
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"updated_at": "2021-11-28T01:34:30.677000Z",
"spacegroup": 173
},
{
"id": "mp-1180407",
"created_at": "2022-09-04T14:39:44.429123Z",
"structure_string": "Mg1 Br2 O6\n1.0\n3.135003 5.501843 0.000000\n-3.135003 5.501843 0.000000\n0.000000 0.604107 4.497367\nMg Br O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.299669 0.299669 0.175526 Br\n0.700331 0.700331 0.824474 Br\n0.182924 0.182924 0.944412 O\n0.817076 0.817076 0.055588 O\n0.790712 0.242654 0.630466 O\n0.242654 0.790712 0.630466 O\n0.209288 0.757346 0.369534 O\n0.757346 0.209288 0.369534 O\n",
"nsites": 9,
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"elements": [
"Mg",
"Br",
"O"
],
"chemical_system": "Br-Mg-O",
"density": 2.998073682791411,
"density_atomic": 0.058010689964616495,
"volume": 155.14381927692176,
"volume_molar": 10.381087974773601,
"formula_full": "Mg1 Br2 O6",
"formula_reduced": "Mg(BrO3)2",
"formula_anonymous": "AB2C6",
"energy": -38.46827704,
"energy_per_atom": -4.274253004444444,
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"updated_at": "2021-11-28T01:34:34.316000Z",
"spacegroup": 12
},
{
"id": "mp-2956",
"created_at": "2022-09-04T14:39:44.436063Z",
"structure_string": "Co8 Ge12 S12\n1.0\n5.702171 -5.694711 0.000000\n5.702171 5.694711 0.000000\n0.014911 0.000000 8.058801\nCo Ge S\n8 12 12\ndirect\n0.258964 0.253485 0.755930 Co\n0.741036 0.746515 0.244070 Co\n0.755930 0.258964 0.253485 Co\n0.244070 0.741036 0.746515 Co\n0.253485 0.755930 0.258964 Co\n0.756209 0.756209 0.756209 Co\n0.746515 0.244070 0.741036 Co\n0.243791 0.243791 0.243791 Co\n0.998387 0.334217 0.848157 Ge\n0.001613 0.665783 0.151843 Ge\n0.500464 0.165361 0.348600 Ge\n0.348600 0.500464 0.165361 Ge\n0.165361 0.348600 0.500464 Ge\n0.848157 0.998387 0.334217 Ge\n0.499536 0.834639 0.651400 Ge\n0.651400 0.499536 0.834639 Ge\n0.665783 0.151843 0.001613 Ge\n0.334217 0.848157 0.998387 Ge\n0.151843 0.001613 0.665783 Ge\n0.834639 0.651400 0.499536 Ge\n0.996621 0.654226 0.851742 S\n0.351168 0.500063 0.844651 S\n0.345774 0.148258 0.003379 S\n0.851742 0.996621 0.654226 S\n0.654226 0.851742 0.996621 S\n0.648832 0.499937 0.155349 S\n0.155349 0.648832 0.499937 S\n0.500063 0.844651 0.351168 S\n0.499937 0.155349 0.648832 S\n0.148258 0.003379 0.345774 S\n0.844651 0.351168 0.500063 S\n0.003379 0.345774 0.148258 S\n",
"nsites": 32,
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"elements": [
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"Ge",
"S"
],
"chemical_system": "Co-Ge-S",
"density": 5.482287071629849,
"density_atomic": 0.06114171620864032,
"volume": 523.3742522176353,
"volume_molar": 9.849479428169818,
"formula_full": "Co8 Ge12 S12",
"formula_reduced": "Co2(GeS)3",
"formula_anonymous": "A2B3C3",
"energy": -181.48224903,
"energy_per_atom": -5.6713202821875,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 8.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.568000Z",
"spacegroup": 148
},
{
"id": "mp-779221",
"created_at": "2022-09-04T14:39:44.418831Z",
"structure_string": "P8 H36 C12 Br12\n1.0\n17.161433 0.000000 0.000000\n0.000000 7.302145 0.000000\n0.000000 4.949977 8.051136\nP H C Br\n8 36 12 12\ndirect\n0.915009 0.837699 0.211885 P\n0.373127 0.838142 0.331030 P\n0.873127 0.161858 0.168970 P\n0.584991 0.837699 0.711885 P\n0.415009 0.162301 0.288115 P\n0.126873 0.838142 0.831030 P\n0.626873 0.161858 0.668970 P\n0.084991 0.162301 0.788115 P\n0.601972 0.087685 0.944219 H\n0.743568 0.331190 0.676615 H\n0.522673 0.233297 0.809053 H\n0.384866 0.471903 0.559629 H\n0.613034 0.368860 0.795576 H\n0.868185 0.344361 0.870712 H\n0.962658 0.359830 0.941928 H\n0.462658 0.640170 0.558072 H\n0.368185 0.655639 0.629288 H\n0.248505 0.956905 0.191045 H\n0.238216 0.832622 0.410166 H\n0.113034 0.631140 0.704424 H\n0.884866 0.528097 0.940371 H\n0.022673 0.766703 0.690947 H\n0.738216 0.167378 0.089834 H\n0.243568 0.668810 0.823385 H\n0.748505 0.043095 0.308955 H\n0.101972 0.912315 0.555781 H\n0.898028 0.087685 0.444219 H\n0.251495 0.956905 0.691045 H\n0.756432 0.331190 0.176615 H\n0.261784 0.832622 0.910166 H\n0.977327 0.233297 0.309053 H\n0.115134 0.471903 0.059629 H\n0.886966 0.368860 0.295576 H\n0.761784 0.167378 0.589834 H\n0.751495 0.043095 0.808955 H\n0.631815 0.344361 0.370712 H\n0.537342 0.359830 0.441928 H\n0.037342 0.640170 0.058072 H\n0.131815 0.655639 0.129288 H\n0.386966 0.631140 0.204424 H\n0.615134 0.528097 0.440371 H\n0.477327 0.766703 0.190947 H\n0.256432 0.668810 0.323385 H\n0.398028 0.912315 0.055781 H\n0.586215 0.219041 0.818393 C\n0.400016 0.630107 0.540236 C\n0.900016 0.369893 0.959764 C\n0.268730 0.824289 0.311881 C\n0.086215 0.780959 0.681607 C\n0.768730 0.175711 0.188119 C\n0.231270 0.824289 0.811881 C\n0.913785 0.219041 0.318393 C\n0.731270 0.175711 0.688119 C\n0.099984 0.630107 0.040236 C\n0.599984 0.369893 0.459764 C\n0.413785 0.780959 0.181607 C\n0.216773 0.265519 0.830891 Br\n0.904417 0.658028 0.494439 Br\n0.057758 0.992742 0.196654 Br\n0.716773 0.734481 0.669109 Br\n0.557758 0.007258 0.303346 Br\n0.595583 0.658028 0.994439 Br\n0.404417 0.341972 0.005561 Br\n0.442242 0.992742 0.696654 Br\n0.283227 0.265519 0.330891 Br\n0.942242 0.007258 0.803346 Br\n0.095583 0.341972 0.505561 Br\n0.783227 0.734481 0.169109 Br\n",
"nsites": 68,
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"elements": [
"P",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-H-P",
"density": 2.2828678981010193,
"density_atomic": 0.06739811467393983,
"volume": 1008.9302991481585,
"volume_molar": 8.935176880145763,
"formula_full": "P8 H36 C12 Br12",
"formula_reduced": "P2H9(CBr)3",
"formula_anonymous": "A2B3C3D9",
"energy": -320.02875497,
"energy_per_atom": -4.706305220147059,
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"band_gap": 2.3988,
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"updated_at": "2021-11-28T01:34:39.033000Z",
"spacegroup": 14
},
{
"id": "mp-1046653",
"created_at": "2022-09-04T14:39:44.420610Z",
"structure_string": "Ca8 Cr10 Te6 O36\n1.0\n5.027930 7.537180 0.000000\n-5.027930 7.537180 0.000000\n0.000000 1.780180 10.775143\nCa Cr Te O\n8 10 6 36\ndirect\n0.575697 0.862045 0.388181 Ca\n0.552555 0.518891 0.239491 Ca\n0.137955 0.424303 0.611819 Ca\n0.481109 0.447445 0.760509 Ca\n0.891013 0.180319 0.744142 Ca\n0.249672 0.159977 0.895362 Ca\n0.840023 0.750328 0.104638 Ca\n0.819681 0.108987 0.255858 Ca\n0.480719 0.792335 0.954719 Cr\n0.173856 0.108779 0.465626 Cr\n0.336160 0.329795 0.307963 Cr\n0.736600 0.934619 0.811247 Cr\n0.670205 0.663840 0.692037 Cr\n0.049067 0.950933 0.000000 Cr\n0.343558 0.656442 0.500000 Cr\n0.065381 0.263400 0.188753 Cr\n0.891221 0.826144 0.534374 Cr\n0.207665 0.519281 0.045281 Cr\n0.855950 0.467000 0.920578 Te\n0.187951 0.823633 0.259639 Te\n0.176367 0.812049 0.740361 Te\n0.857952 0.459791 0.419911 Te\n0.540209 0.142048 0.580089 Te\n0.533000 0.144050 0.079422 Te\n0.046082 0.383654 0.816879 O\n0.469802 0.713440 0.811057 O\n0.563438 0.608285 0.565388 O\n0.110673 0.750963 0.427322 O\n0.286560 0.530198 0.188943 O\n0.249037 0.889327 0.572678 O\n0.834504 0.349652 0.276463 O\n0.115940 0.019717 0.824196 O\n0.252021 0.588033 0.660357 O\n0.385923 0.119977 0.427658 O\n0.606742 0.653334 0.061930 O\n0.024056 0.473522 0.086414 O\n0.949736 0.890523 0.693370 O\n0.789963 0.691048 0.839060 O\n0.346666 0.393258 0.938070 O\n0.560257 0.265144 0.210665 O\n0.764859 0.973977 0.423685 O\n0.308952 0.210037 0.160940 O\n0.391715 0.436562 0.434612 O\n0.026023 0.235141 0.576315 O\n0.799492 0.651188 0.314020 O\n0.651242 0.899994 0.645635 O\n0.980283 0.884060 0.175804 O\n0.734856 0.439743 0.789335 O\n0.821406 0.994571 0.947500 O\n0.096908 0.718377 0.972625 O\n0.526478 0.975944 0.913586 O\n0.650348 0.165496 0.723537 O\n0.109477 0.050264 0.306630 O\n0.100006 0.348758 0.354365 O\n0.348812 0.200508 0.685980 O\n0.281623 0.903092 0.027375 O\n0.411967 0.747979 0.339643 O\n0.880023 0.614077 0.572342 O\n0.005429 0.178594 0.052500 O\n0.616346 0.953918 0.183121 O\n",
"nsites": 60,
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"elements": [
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"Te",
"O"
],
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"density": 4.436956969788784,
"density_atomic": 0.07346831890049567,
"volume": 816.6785479502131,
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"formula_full": "Ca8 Cr10 Te6 O36",
"formula_reduced": "Ca4Cr5(TeO6)3",
"formula_anonymous": "A3B4C5D18",
"energy": -445.76195841,
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"updated_at": "2021-11-28T01:34:28.518000Z",
"spacegroup": 5
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{
"id": "mp-567308",
"created_at": "2022-09-04T14:39:44.420730Z",
"structure_string": "Sc4\n1.0\n-3.077471 3.077471 2.702332\n3.077471 -3.077471 2.702332\n3.077471 3.077471 -2.702332\nSc\n4\ndirect\n0.664576 0.164576 0.829152 Sc\n0.335424 0.835424 0.170848 Sc\n0.835424 0.664576 0.500000 Sc\n0.164576 0.335424 0.500000 Sc\n",
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"formula_full": "Sc4",
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"energy": -24.50694226,
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{
"id": "mp-1179773",
"created_at": "2022-09-04T14:39:44.449232Z",
"structure_string": "Sr4 P6 Pd6\n1.0\n-2.112643 2.130275 17.309749\n2.112643 -2.130275 17.309749\n2.112643 2.130275 -17.309749\nSr P Pd\n4 6 6\ndirect\n0.572770 0.572770 0.000000 Sr\n0.427230 0.427230 0.000000 Sr\n0.677660 0.177660 0.500000 Sr\n0.322340 0.822340 0.500000 Sr\n0.145999 0.645999 0.500000 P\n0.854001 0.354001 0.500000 P\n0.788690 0.288690 0.500000 P\n0.211310 0.711310 0.500000 P\n0.040319 0.040319 0.000000 P\n0.959681 0.959681 0.000000 P\n0.000000 0.500000 0.500000 Pd\n0.750611 0.750611 0.000000 Pd\n0.249389 0.249389 0.000000 Pd\n0.110160 0.110160 0.000000 Pd\n0.889840 0.889840 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n",
"nsites": 16,
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"elements": [
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],
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{
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{
"id": "mp-552265",
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"structure_string": "Bi2 Se1 O2\n1.0\n-2.082903 2.082903 5.311899\n2.082903 -2.082903 5.311899\n2.082903 2.082903 -5.311899\nBi Se O\n2 1 2\ndirect\n0.689466 0.689466 0.000000 Bi\n0.310534 0.310534 0.000000 Bi\n0.000000 0.000000 0.000000 Se\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"structure_string": "Ge4 W8 C40 Br8 O40\n1.0\n13.319129 0.000000 0.000000\n0.000000 9.666631 0.000000\n0.000000 9.034390 15.418079\nGe W C Br O\n4 8 40 8 40\ndirect\n0.228410 0.232956 0.768805 Ge\n0.728410 0.767044 0.731195 Ge\n0.271590 0.232956 0.268805 Ge\n0.771590 0.767044 0.231195 Ge\n0.312932 0.146606 0.151628 W\n0.187068 0.146606 0.651628 W\n0.702842 0.509805 0.373215 W\n0.297158 0.490195 0.626785 W\n0.797158 0.509805 0.873215 W\n0.812932 0.853394 0.348372 W\n0.202842 0.490195 0.126785 W\n0.687068 0.853394 0.848372 W\n0.142796 0.715624 0.059260 C\n0.857204 0.284376 0.940740 C\n0.177082 0.948023 0.775354 C\n0.139544 0.981433 0.620491 C\n0.729817 0.436924 0.283543 C\n0.173028 0.307087 0.517049 C\n0.852663 0.528955 0.977344 C\n0.434929 0.392770 0.684559 C\n0.647337 0.528955 0.477344 C\n0.270183 0.563076 0.716457 C\n0.229817 0.563076 0.216457 C\n0.642796 0.284376 0.440740 C\n0.039907 0.209632 0.661090 C\n0.860456 0.018567 0.379509 C\n0.826972 0.692913 0.482951 C\n0.343225 0.578278 0.070203 C\n0.322918 0.948023 0.275354 C\n0.539907 0.790368 0.838910 C\n0.565071 0.607230 0.315441 C\n0.843225 0.421722 0.429797 C\n0.460093 0.209632 0.161090 C\n0.960093 0.790368 0.338910 C\n0.677082 0.051977 0.724646 C\n0.163270 0.093757 0.142850 C\n0.673028 0.692913 0.982951 C\n0.326972 0.307087 0.017049 C\n0.336730 0.093757 0.642850 C\n0.934929 0.607230 0.815441 C\n0.822918 0.051977 0.224646 C\n0.156775 0.578278 0.570203 C\n0.065071 0.392770 0.184559 C\n0.360456 0.981433 0.120491 C\n0.357204 0.715624 0.559260 C\n0.352663 0.471045 0.522656 C\n0.836730 0.906243 0.857150 C\n0.770183 0.436924 0.783543 C\n0.656775 0.421722 0.929797 C\n0.663270 0.906243 0.357150 C\n0.639544 0.018567 0.879509 C\n0.147337 0.471045 0.022656 C\n0.157043 0.078061 0.380445 Br\n0.342957 0.078061 0.880445 Br\n0.594163 0.748068 0.653007 Br\n0.094163 0.251932 0.846993 Br\n0.405837 0.251932 0.346993 Br\n0.657043 0.921939 0.119555 Br\n0.905837 0.748068 0.153007 Br\n0.842957 0.921939 0.619555 Br\n0.668569 0.169800 0.658374 O\n0.342177 0.388741 0.943589 O\n0.080129 0.062893 0.138373 O\n0.512214 0.339539 0.715488 O\n0.890655 0.156139 0.977689 O\n0.831431 0.169800 0.158374 O\n0.042285 0.755885 0.334423 O\n0.457715 0.755885 0.834423 O\n0.331431 0.830200 0.341626 O\n0.390655 0.843861 0.522311 O\n0.919871 0.937107 0.861627 O\n0.893375 0.532948 0.033577 O\n0.419871 0.062893 0.638373 O\n0.487786 0.660461 0.284512 O\n0.113773 0.885710 0.603638 O\n0.012214 0.660461 0.784512 O\n0.157823 0.388741 0.443589 O\n0.609345 0.156139 0.477689 O\n0.079158 0.628843 0.538716 O\n0.106625 0.467052 0.966423 O\n0.579158 0.371157 0.961284 O\n0.393375 0.467052 0.466423 O\n0.258196 0.616783 0.761016 O\n0.606625 0.532948 0.533577 O\n0.580129 0.937107 0.361627 O\n0.987786 0.339539 0.215488 O\n0.957715 0.244115 0.665577 O\n0.613773 0.114290 0.896362 O\n0.386227 0.885710 0.103638 O\n0.657823 0.611259 0.056411 O\n0.741804 0.383217 0.238984 O\n0.420842 0.628843 0.038716 O\n0.542285 0.244115 0.165577 O\n0.920842 0.371157 0.461284 O\n0.241804 0.616783 0.261016 O\n0.842177 0.611259 0.556411 O\n0.168569 0.830200 0.841626 O\n0.886227 0.114290 0.396362 O\n0.109345 0.843861 0.022311 O\n0.758196 0.383217 0.738984 O\n",
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{
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"structure_string": "Ca6 Cu2 Ir2 O12\n1.0\n4.671299 4.575288 0.000000\n-4.671299 4.575288 0.000000\n0.000000 0.004480 6.510876\nCa Cu Ir O\n6 2 2 12\ndirect\n0.596579 0.403421 0.250000 Ca\n0.403421 0.596579 0.750000 Ca\n0.740072 0.889737 0.382308 Ca\n0.110263 0.259928 0.117692 Ca\n0.259928 0.110263 0.617692 Ca\n0.889737 0.740072 0.882308 Ca\n0.808261 0.191739 0.750000 Cu\n0.191739 0.808261 0.250000 Cu\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.903841 0.206547 0.455998 O\n0.793453 0.096159 0.044002 O\n0.096159 0.793453 0.544002 O\n0.206547 0.903841 0.955998 O\n0.033441 0.401288 0.792971 O\n0.598712 0.966559 0.707029 O\n0.966559 0.598712 0.207029 O\n0.401288 0.033441 0.292971 O\n0.709161 0.574330 0.565823 O\n0.425670 0.290839 0.934177 O\n0.290839 0.425670 0.434177 O\n0.574330 0.709161 0.065823 O\n",
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]
}