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{
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"results": [
{
"id": "mp-1228163",
"created_at": "2022-09-04T14:47:23.153287Z",
"structure_string": "Ca2 Mn2 Zn2 As4 H6 O20\n1.0\n4.063322 3.196729 -2.039642\n4.057417 -9.695752 -2.224244\n0.041009 -0.106478 -7.498689\nCa Mn Zn As H O\n2 2 2 4 6 20\ndirect\n0.501468 0.499894 0.999154 Ca\n0.001460 0.999892 0.999170 Ca\n0.506158 0.999791 0.500797 Mn\n0.005904 0.499681 0.500932 Mn\n0.255841 0.255618 0.503458 Zn\n0.755813 0.755600 0.503482 Zn\n0.881226 0.295033 0.201791 As\n0.381274 0.795054 0.201788 As\n0.623365 0.205574 0.798080 As\n0.123442 0.705574 0.798012 As\n0.310515 0.100090 0.253607 H\n0.810412 0.600078 0.253578 H\n0.199021 0.405681 0.734145 H\n0.698997 0.905624 0.734266 H\n0.043208 0.013071 0.480042 H\n0.542968 0.513049 0.480060 H\n0.591162 0.342930 0.236056 O\n0.091152 0.842928 0.236097 O\n0.800981 0.121843 0.250842 O\n0.300870 0.621835 0.250812 O\n0.911899 0.156809 0.763305 O\n0.411883 0.656786 0.763311 O\n0.703126 0.378934 0.747100 O\n0.203185 0.878913 0.747092 O\n0.026285 0.341856 0.355680 O\n0.526254 0.841821 0.355748 O\n0.472143 0.157388 0.647809 O\n0.972129 0.657369 0.647816 O\n0.128258 0.371637 0.968653 O\n0.628288 0.871617 0.968681 O\n0.376000 0.129245 0.032142 O\n0.876022 0.629210 0.032115 O\n0.244179 0.073044 0.408960 O\n0.743967 0.573045 0.408956 O\n0.265511 0.431765 0.582196 O\n0.765633 0.931718 0.582270 O\n",
"nsites": 36,
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"elements": [
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"Mn",
"Zn",
"As",
"H",
"O"
],
"chemical_system": "As-Ca-H-Mn-O-Zn",
"density": 4.0148319839536395,
"density_atomic": 0.09195324611607492,
"volume": 391.5033076108731,
"volume_molar": 6.549133406772935,
"formula_full": "Ca2 Mn2 Zn2 As4 H6 O20",
"formula_reduced": "CaMnZnAs2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy": -231.7488478,
"energy_per_atom": -6.437467994444444,
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"band_gap": 2.7486,
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"is_magnetic": true,
"total_magnetization": 6.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.228000Z",
"spacegroup": 1
},
{
"id": "mp-1359489",
"created_at": "2022-09-04T14:47:16.793136Z",
"structure_string": "Bi12 O24\n1.0\n6.987192 0.000000 0.000000\n-3.478782 6.212750 0.000000\n-0.338774 -0.303022 16.581944\nBi O\n12 24\ndirect\n0.346433 0.669203 0.833797 Bi\n0.503556 0.004533 0.501765 Bi\n0.153411 0.805945 0.668396 Bi\n0.360172 0.209550 0.838410 Bi\n0.002040 0.000375 0.501005 Bi\n0.831845 0.667960 0.831031 Bi\n0.838215 0.186078 0.333258 Bi\n0.002217 0.500142 0.500305 Bi\n0.664723 0.330562 0.166194 Bi\n0.664562 0.833679 0.166342 Bi\n0.165227 0.332662 0.161911 Bi\n0.153633 0.825851 0.047708 Bi\n0.688778 0.383998 0.893361 O\n0.667252 0.815295 0.890347 O\n0.502427 0.505475 0.764260 O\n0.209021 0.380852 0.893899 O\n0.290624 0.672472 0.581523 O\n0.434447 0.927063 0.750359 O\n0.158661 0.794626 0.902620 O\n0.025576 0.547920 0.755510 O\n0.288054 0.084917 0.597158 O\n0.149128 0.796297 0.437509 O\n0.881305 0.671626 0.578341 O\n0.996108 0.927219 0.749143 O\n0.975909 0.052207 0.253222 O\n0.115248 0.325444 0.421086 O\n0.858232 0.204528 0.564301 O\n0.696806 0.913611 0.412534 O\n0.802622 0.175402 0.099086 O\n0.958813 0.445652 0.248179 O\n0.560110 0.054070 0.249216 O\n0.704900 0.323213 0.421353 O\n0.833176 0.641555 0.106521 O\n0.348080 0.157824 0.102933 O\n0.511112 0.488456 0.224430 O\n0.324279 0.677037 0.098086 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Bi",
"O"
],
"chemical_system": "Bi-O",
"density": 6.670953329504559,
"density_atomic": 0.050012723049396204,
"volume": 719.8168346971186,
"volume_molar": 12.041217499899165,
"formula_full": "Bi12 O24",
"formula_reduced": "BiO2",
"formula_anonymous": "AB2",
"energy": -211.72753854,
"energy_per_atom": -5.8813205150000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -195.23953854,
"band_gap": 0.3538999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.555000Z",
"spacegroup": 1
},
{
"id": "mp-567910",
"created_at": "2022-09-04T14:39:08.287975Z",
"structure_string": "Cd4 Hg24 As16 Br24\n1.0\n12.702590 0.000000 0.000000\n0.000000 12.702590 0.000000\n0.000000 0.000000 12.702590\nCd Hg As Br\n4 24 16 24\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.714215 0.717806 0.475993 Hg\n0.217806 0.024007 0.285785 Hg\n0.975993 0.714215 0.782194 Hg\n0.785785 0.282194 0.975993 Hg\n0.524007 0.285785 0.282194 Hg\n0.782194 0.975993 0.714215 Hg\n0.024007 0.214215 0.717806 Hg\n0.475993 0.785785 0.217806 Hg\n0.217806 0.475993 0.785785 Hg\n0.475993 0.714215 0.717806 Hg\n0.785785 0.217806 0.475993 Hg\n0.285785 0.282194 0.524007 Hg\n0.024007 0.285785 0.217806 Hg\n0.975993 0.785785 0.282194 Hg\n0.782194 0.524007 0.214215 Hg\n0.282194 0.524007 0.285785 Hg\n0.285785 0.217806 0.024007 Hg\n0.282194 0.975993 0.785785 Hg\n0.524007 0.214215 0.782194 Hg\n0.214215 0.717806 0.024007 Hg\n0.717806 0.475993 0.714215 Hg\n0.714215 0.782194 0.975993 Hg\n0.214215 0.782194 0.524007 Hg\n0.717806 0.024007 0.214215 Hg\n0.829089 0.170911 0.670911 As\n0.782698 0.717302 0.282698 As\n0.829089 0.329089 0.170911 As\n0.170911 0.670911 0.829089 As\n0.329089 0.170911 0.829089 As\n0.329089 0.329089 0.329089 As\n0.217302 0.282698 0.717302 As\n0.717302 0.217302 0.282698 As\n0.170911 0.829089 0.329089 As\n0.670911 0.829089 0.170911 As\n0.782698 0.782698 0.782698 As\n0.217302 0.217302 0.217302 As\n0.282698 0.782698 0.717302 As\n0.717302 0.282698 0.782698 As\n0.670911 0.670911 0.670911 As\n0.282698 0.717302 0.217302 As\n0.031742 0.217815 0.962188 Br\n0.782185 0.462188 0.468258 Br\n0.968258 0.782185 0.037812 Br\n0.531742 0.282185 0.037812 Br\n0.968258 0.717815 0.537812 Br\n0.282185 0.462188 0.031742 Br\n0.037812 0.531742 0.282185 Br\n0.462188 0.031742 0.282185 Br\n0.782185 0.037812 0.968258 Br\n0.537812 0.531742 0.217815 Br\n0.717815 0.962188 0.468258 Br\n0.217815 0.962188 0.031742 Br\n0.462188 0.468258 0.782185 Br\n0.282185 0.037812 0.531742 Br\n0.962188 0.031742 0.217815 Br\n0.031742 0.282185 0.462188 Br\n0.537812 0.968258 0.717815 Br\n0.717815 0.537812 0.968258 Br\n0.217815 0.537812 0.531742 Br\n0.531742 0.217815 0.537812 Br\n0.962188 0.468258 0.717815 Br\n0.037812 0.968258 0.782185 Br\n0.468258 0.782185 0.462188 Br\n0.468258 0.717815 0.962188 Br\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Cd",
"Hg",
"As",
"Br"
],
"chemical_system": "As-Br-Cd-Hg",
"density": 6.7893625771133435,
"density_atomic": 0.03317661482909765,
"volume": 2049.636478895984,
"volume_molar": 18.15176379815057,
"formula_full": "Cd4 Hg24 As16 Br24",
"formula_reduced": "CdHg6(As2Br3)2",
"formula_anonymous": "AB4C6D6",
"energy": -163.00282608,
"energy_per_atom": -2.397100383529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.18682608,
"band_gap": 1.3414,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.511000Z",
"spacegroup": 205
},
{
"id": "mp-776356",
"created_at": "2022-09-04T14:46:25.569763Z",
"structure_string": "Li16 Sb8 S16\n1.0\n7.618087 0.000000 0.000000\n0.000000 8.689499 0.000000\n0.000000 0.000000 12.572771\nLi Sb S\n16 8 16\ndirect\n0.840622 0.806004 0.734009 Li\n0.564965 0.379135 0.606809 Li\n0.889064 0.098977 0.611578 Li\n0.314219 0.032768 0.641156 Li\n0.814219 0.467232 0.358844 Li\n0.389064 0.401023 0.388422 Li\n0.064965 0.120865 0.393191 Li\n0.340622 0.693996 0.265991 Li\n0.659378 0.193996 0.234009 Li\n0.935035 0.620865 0.106809 Li\n0.610936 0.901023 0.111578 Li\n0.185781 0.967232 0.141156 Li\n0.685781 0.532768 0.858844 Li\n0.110936 0.598977 0.888422 Li\n0.435035 0.879135 0.893191 Li\n0.159378 0.306004 0.765991 Li\n0.322535 0.691662 0.631329 Sb\n0.041639 0.506705 0.548344 Sb\n0.541639 0.993295 0.451656 Sb\n0.822535 0.808338 0.368671 Sb\n0.177465 0.308338 0.131329 Sb\n0.458361 0.493295 0.048344 Sb\n0.958361 0.006705 0.951656 Sb\n0.677465 0.191662 0.868671 Sb\n0.607643 0.009869 0.720428 S\n0.903728 0.475531 0.723093 S\n0.224236 0.267778 0.545003 S\n0.523896 0.611318 0.490812 S\n0.023896 0.888682 0.509188 S\n0.724236 0.232222 0.454997 S\n0.403728 0.024469 0.276907 S\n0.107643 0.490131 0.279572 S\n0.892357 0.990131 0.220428 S\n0.596272 0.524469 0.223093 S\n0.275764 0.732222 0.045003 S\n0.976104 0.388682 0.990812 S\n0.476104 0.111318 0.009188 S\n0.775764 0.767778 0.954997 S\n0.096272 0.975531 0.776907 S\n0.392357 0.509869 0.779572 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 3.1886146046020554,
"density_atomic": 0.04806050393684105,
"volume": 832.2842401437613,
"volume_molar": 12.530332116188433,
"formula_full": "Li16 Sb8 S16",
"formula_reduced": "Li2SbS2",
"formula_anonymous": "AB2C2",
"energy": -171.27275491,
"energy_per_atom": -4.28181887275,
"energy_above_hull": null,
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"formation_energy": null,
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"total_magnetization": 6.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.118000Z",
"spacegroup": 19
},
{
"id": "mp-622210",
"created_at": "2022-09-04T14:46:23.017467Z",
"structure_string": "Ba2 La1 Cu3 O7\n1.0\n3.912033 0.000000 0.000000\n0.000000 3.978575 0.000000\n0.000000 0.000000 11.900925\nBa La Cu O\n2 1 3 7\ndirect\n0.000000 0.000000 0.179016 Ba\n0.000000 0.000000 0.820984 Ba\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.344307 Cu\n0.500000 0.500000 0.655693 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.842396 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.366317 O\n0.000000 0.500000 0.630939 O\n0.500000 0.500000 0.157604 O\n0.500000 0.000000 0.633683 O\n0.000000 0.500000 0.369061 O\n",
"nsites": 13,
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"elements": [
"Ba",
"La",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-La-O",
"density": 6.420495647479224,
"density_atomic": 0.07018310450876449,
"volume": 185.22976563934353,
"volume_molar": 8.580613243245677,
"formula_full": "Ba2 La1 Cu3 O7",
"formula_reduced": "Ba2LaCu3O7",
"formula_anonymous": "AB2C3D7",
"energy": -83.90344788,
"energy_per_atom": -6.454111375384615,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.835000Z",
"spacegroup": 47
},
{
"id": "mp-707744",
"created_at": "2022-09-04T14:41:08.566019Z",
"structure_string": "K4 Te2 H20 N4 O28\n1.0\n7.196230 0.000000 0.000000\n0.000000 7.055191 0.000000\n0.000000 2.310407 13.147904\nK Te H N O\n4 2 20 4 28\ndirect\n0.518767 0.489490 0.340186 K\n0.018767 0.510510 0.159814 K\n0.481233 0.510510 0.659814 K\n0.981233 0.489490 0.840186 K\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.196158 0.819093 0.508541 H\n0.696158 0.180907 0.991459 H\n0.803842 0.180907 0.491459 H\n0.303842 0.819093 0.008541 H\n0.237705 0.244602 0.031330 H\n0.737705 0.755398 0.468670 H\n0.762295 0.755398 0.968670 H\n0.262295 0.244602 0.531330 H\n0.433537 0.981189 0.318001 H\n0.933537 0.018811 0.181999 H\n0.566463 0.018811 0.681999 H\n0.066463 0.981189 0.818001 H\n0.118009 0.119149 0.314818 H\n0.618009 0.880851 0.185182 H\n0.881991 0.880851 0.685182 H\n0.381991 0.119149 0.814818 H\n0.402562 0.870265 0.165319 H\n0.902562 0.129735 0.334681 H\n0.597438 0.129735 0.834681 H\n0.097438 0.870265 0.665319 H\n0.512777 0.341979 0.119288 N\n0.012777 0.658021 0.380712 N\n0.487223 0.658021 0.880712 N\n0.987223 0.341979 0.619288 N\n0.219666 0.860028 0.060607 O\n0.719666 0.139972 0.439393 O\n0.780334 0.139972 0.939393 O\n0.280334 0.860028 0.560607 O\n0.098239 0.245421 0.025800 O\n0.598239 0.754579 0.474200 O\n0.901761 0.754579 0.974200 O\n0.401761 0.245421 0.525800 O\n0.380671 0.060825 0.366587 O\n0.880671 0.939175 0.133413 O\n0.619329 0.939175 0.633413 O\n0.119329 0.060825 0.866587 O\n0.376147 0.403086 0.162482 O\n0.876147 0.596914 0.337518 O\n0.623853 0.596914 0.837518 O\n0.123853 0.403086 0.662482 O\n0.175460 0.640752 0.349661 O\n0.675460 0.359248 0.150339 O\n0.824540 0.359248 0.650339 O\n0.324540 0.640752 0.849661 O\n0.984751 0.742087 0.458055 O\n0.484751 0.257913 0.041945 O\n0.015249 0.257913 0.541945 O\n0.515249 0.742087 0.958055 O\n0.497085 0.858417 0.219949 O\n0.997085 0.141583 0.280051 O\n0.502915 0.141583 0.780051 O\n0.002915 0.858417 0.719949 O\n",
"nsites": 58,
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"elements": [
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"Te",
"H",
"N",
"O"
],
"chemical_system": "H-K-N-O-Te",
"density": 2.3277919776769407,
"density_atomic": 0.08688757134356778,
"volume": 667.5293037097151,
"volume_molar": 6.930957635111543,
"formula_full": "K4 Te2 H20 N4 O28",
"formula_reduced": "K2TeH10(NO7)2",
"formula_anonymous": "AB2C2D10E14",
"energy": -327.89475942,
"energy_per_atom": -5.653357921034483,
"energy_above_hull": null,
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"energy_uncorrected": -308.65875942,
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"updated_at": "2021-11-28T01:35:21.786000Z",
"spacegroup": 14
},
{
"id": "mp-996963",
"created_at": "2022-09-04T14:39:22.418719Z",
"structure_string": "Cd2 Ag2 O4\n1.0\n4.656391 3.414956 0.000000\n-4.656391 3.414956 0.000000\n0.000000 0.133660 3.445543\nCd Ag O\n2 2 4\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.228316 0.771684 0.000000 O\n0.252263 0.252263 0.630147 O\n0.771684 0.228316 0.000000 O\n0.747737 0.747737 0.369853 O\n",
"nsites": 8,
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"elements": [
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"Ag",
"O"
],
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"density": 7.646034425444811,
"density_atomic": 0.07300754815203342,
"volume": 109.57771083259125,
"volume_molar": 8.248654984905516,
"formula_full": "Cd2 Ag2 O4",
"formula_reduced": "CdAgO2",
"formula_anonymous": "ABC2",
"energy": -34.34775133,
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"energy_above_hull": null,
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"energy_uncorrected": -31.59975133,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:44.765000Z",
"spacegroup": 12
},
{
"id": "mp-1026618",
"created_at": "2022-09-04T14:39:18.877775Z",
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{
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"formula_full": "Na4 Ga12 P8 H16 O48",
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{
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"structure_string": "Sr4 Ta4 N4 O8\n1.0\n8.179197 0.000000 0.000000\n0.000000 5.730442 0.000000\n0.000000 0.083094 5.739938\nSr Ta N O\n4 4 4 8\ndirect\n0.000000 0.992904 0.994202 Sr\n0.000000 0.492740 0.488957 Sr\n0.500000 0.512280 0.491109 Sr\n0.500000 0.015510 0.995353 Sr\n0.242140 0.494145 0.986676 Ta\n0.757860 0.494145 0.986676 Ta\n0.258882 0.007466 0.502242 Ta\n0.741118 0.007466 0.502242 Ta\n0.500000 0.001854 0.460974 N\n0.263585 0.270578 0.730261 N\n0.736415 0.270578 0.730261 N\n0.000000 0.517062 0.969450 N\n0.500000 0.491573 0.050181 O\n0.774079 0.224147 0.227728 O\n0.225921 0.224147 0.227728 O\n0.234620 0.722033 0.281629 O\n0.765380 0.722033 0.281629 O\n0.000000 0.986492 0.535351 O\n0.274808 0.775249 0.778892 O\n0.725192 0.775249 0.778892 O\n",
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{
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"structure_string": "Li2 V2 Fe2 P4 H4 O20\n1.0\n5.318129 -0.005963 -0.041320\n2.570106 5.120938 4.729643\n-1.447091 -4.042338 9.603055\nLi V Fe P H O\n2 2 2 4 4 20\ndirect\n0.436490 0.143165 0.031794 Li\n0.436551 0.143197 0.531711 Li\n0.497262 0.505429 0.248020 V\n0.497377 0.505395 0.748038 V\n0.995361 0.996267 0.500439 Fe\n0.995420 0.995799 0.000584 Fe\n0.118134 0.230715 0.224284 P\n0.118144 0.230752 0.724293 P\n0.877041 0.773348 0.778308 P\n0.876967 0.773473 0.278316 P\n0.703383 0.344830 0.002148 H\n0.703319 0.344916 0.502015 H\n0.326458 0.667380 0.994152 H\n0.326436 0.667405 0.494113 H\n0.320093 0.719341 0.071269 O\n0.320101 0.719275 0.571262 O\n0.803428 0.373408 0.170832 O\n0.803469 0.373502 0.670700 O\n0.708657 0.638821 0.812743 O\n0.708202 0.639315 0.312615 O\n0.178033 0.081648 0.144001 O\n0.178223 0.081620 0.643976 O\n0.196748 0.124186 0.380056 O\n0.196715 0.124140 0.880046 O\n0.782979 0.894793 0.623878 O\n0.782988 0.894807 0.123875 O\n0.824179 0.920077 0.858479 O\n0.824310 0.920228 0.358446 O\n0.300472 0.352985 0.187729 O\n0.300500 0.353025 0.687746 O\n0.192158 0.630096 0.824682 O\n0.192107 0.630171 0.324645 O\n0.663569 0.280680 0.934604 O\n0.663539 0.280732 0.434513 O\n",
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{
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"structure_string": "Y2 Br2 O2\n1.0\n10.164378 -1.933133 0.000000\n10.164378 1.933133 0.000000\n9.796721 0.000000 3.328038\nY Br O\n2 2 2\ndirect\n0.286095 0.286095 0.286095 Y\n0.713905 0.713905 0.713905 Y\n0.111165 0.111165 0.111165 Br\n0.888835 0.888835 0.888835 Br\n0.361818 0.361818 0.361818 O\n0.638182 0.638182 0.638182 O\n",
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}