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{
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"results": [
{
"id": "mp-585354",
"created_at": "2022-09-04T14:48:08.263088Z",
"structure_string": "Li2 Cr4 P6 O20\n1.0\n8.657838 0.000000 0.000000\n0.000000 4.744090 0.000000\n0.000000 2.011973 9.277278\nLi Cr P O\n2 4 6 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.935820 0.958314 0.330518 Cr\n0.564180 0.958314 0.330518 Cr\n0.435820 0.041686 0.669482 Cr\n0.064180 0.041686 0.669482 Cr\n0.750000 0.674916 0.824620 P\n0.250000 0.469122 0.865598 P\n0.250000 0.580205 0.450105 P\n0.750000 0.419795 0.549895 P\n0.750000 0.530878 0.134402 P\n0.250000 0.325084 0.175380 P\n0.898284 0.847027 0.815788 O\n0.601716 0.847027 0.815788 O\n0.250000 0.772652 0.764096 O\n0.397216 0.745623 0.465707 O\n0.102784 0.745623 0.465707 O\n0.750000 0.722129 0.448503 O\n0.750000 0.440292 0.973849 O\n0.897626 0.697963 0.143796 O\n0.602374 0.697963 0.143796 O\n0.750000 0.467516 0.714773 O\n0.250000 0.532484 0.285227 O\n0.397626 0.302037 0.856204 O\n0.102374 0.302037 0.856204 O\n0.250000 0.559708 0.026151 O\n0.250000 0.277871 0.551497 O\n0.897216 0.254377 0.534293 O\n0.602784 0.254377 0.534293 O\n0.750000 0.227348 0.235904 O\n0.398284 0.152973 0.184212 O\n0.101716 0.152973 0.184212 O\n",
"nsites": 32,
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"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.1711495219487293,
"density_atomic": 0.08397829111222525,
"volume": 381.0508594088497,
"volume_molar": 7.171068475247074,
"formula_full": "Li2 Cr4 P6 O20",
"formula_reduced": "LiCr2P3O10",
"formula_anonymous": "AB2C3D10",
"energy": -255.9257374,
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"energy_above_hull": null,
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"band_gap": 2.5486,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.588000Z",
"spacegroup": 11
},
{
"id": "mp-973455",
"created_at": "2022-09-04T14:48:08.269273Z",
"structure_string": "Li2 Mg4\n1.0\n1.709939 5.470209 0.000000\n-1.709939 5.470209 0.000000\n0.000000 2.337415 6.741216\nLi Mg\n2 4\ndirect\n0.169228 0.169228 0.435524 Li\n0.830772 0.830772 0.564476 Li\n0.487465 0.487465 0.737241 Mg\n0.170319 0.170319 0.894632 Mg\n0.829681 0.829681 0.105368 Mg\n0.512535 0.512535 0.262759 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.4629119866582043,
"density_atomic": 0.047577155620194676,
"volume": 126.1109438297995,
"volume_molar": 12.657630918658436,
"formula_full": "Li2 Mg4",
"formula_reduced": "LiMg2",
"formula_anonymous": "AB2",
"energy": -10.45740269,
"energy_per_atom": -1.7429004483333335,
"energy_above_hull": null,
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"energy_uncorrected": -10.45740269,
"band_gap": 0.0,
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"total_magnetization": 0.0007328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.277000Z",
"spacegroup": 12
},
{
"id": "mp-768836",
"created_at": "2022-09-04T14:48:08.280869Z",
"structure_string": "Li6 Mn4 P4 C4 O28\n1.0\n8.198722 0.000000 0.000000\n-1.991039 8.014063 0.000000\n-0.360774 -0.475270 8.324211\nLi Mn P C O\n6 4 4 4 28\ndirect\n0.902269 0.858450 0.265902 Li\n0.387041 0.375152 0.248509 Li\n0.617760 0.124147 0.250622 Li\n0.380159 0.872564 0.752913 Li\n0.888987 0.341093 0.733959 Li\n0.612187 0.628451 0.745041 Li\n0.980813 0.230742 0.339427 Mn\n0.471415 0.728507 0.329118 Mn\n0.514544 0.269611 0.669831 Mn\n0.023020 0.775082 0.662359 Mn\n0.760607 0.509946 0.423127 P\n0.263532 0.015055 0.421036 P\n0.738905 0.982941 0.578646 P\n0.238208 0.495407 0.578516 P\n0.518466 0.764266 0.046249 C\n0.017430 0.270189 0.054905 C\n0.976437 0.734703 0.945181 C\n0.487405 0.227769 0.953240 C\n0.403870 0.643711 0.098397 O\n0.895447 0.155920 0.112888 O\n0.941401 0.718951 0.086659 O\n0.609832 0.861748 0.165427 O\n0.469109 0.212589 0.100818 O\n0.124093 0.349171 0.173868 O\n0.619665 0.551775 0.319449 O\n0.322058 0.891699 0.311311 O\n0.811273 0.365983 0.326614 O\n0.112936 0.058650 0.327736 O\n0.908981 0.669837 0.456017 O\n0.303356 0.546906 0.412466 O\n0.797371 0.040948 0.409308 O\n0.410444 0.175958 0.456107 O\n0.579267 0.834204 0.546555 O\n0.701412 0.451810 0.590630 O\n0.210750 0.945153 0.585663 O\n0.078302 0.347026 0.545352 O\n0.876717 0.925797 0.676299 O\n0.189269 0.640379 0.675782 O\n0.375401 0.450797 0.684688 O\n0.700453 0.128026 0.677008 O\n0.886526 0.638860 0.822645 O\n0.542146 0.789378 0.900924 O\n0.400829 0.122515 0.840285 O\n0.030396 0.302671 0.913193 O\n0.595004 0.352654 0.894222 O\n0.100687 0.846627 0.891107 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.6757180593103866,
"density_atomic": 0.08410384261685994,
"volume": 546.9429049699398,
"volume_molar": 7.160363394374524,
"formula_full": "Li6 Mn4 P4 C4 O28",
"formula_reduced": "Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -349.23340802,
"energy_per_atom": -7.592030609130435,
"energy_above_hull": null,
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"energy_uncorrected": -323.32540802,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 14.0032651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.032000Z",
"spacegroup": 1
},
{
"id": "mp-759149",
"created_at": "2022-09-04T14:48:08.425589Z",
"structure_string": "Li6 Cr2 Co6 O16\n1.0\n2.915801 -5.050364 0.000023\n8.780253 5.069331 -0.035060\n-2.935928 1.671811 4.862498\nLi Cr Co O\n6 2 6 16\ndirect\n0.249663 0.750010 0.500085 Li\n0.749572 0.249991 0.499917 Li\n0.999453 0.500320 0.499408 Li\n0.500325 0.000101 0.500490 Li\n0.500042 0.499682 0.500592 Li\n0.999837 0.999894 0.499507 Li\n0.002699 0.999997 0.000007 Cr\n0.498293 0.500001 0.999992 Cr\n0.501151 0.999998 0.000002 Co\n0.249272 0.750219 0.999858 Co\n0.249411 0.249782 0.000152 Co\n0.999423 0.500003 0.999999 Co\n0.749330 0.249983 0.999760 Co\n0.749575 0.750015 0.000228 Co\n0.107955 0.382001 0.214607 O\n0.607703 0.882281 0.214662 O\n0.393042 0.117714 0.785337 O\n0.893365 0.617999 0.785386 O\n0.390800 0.631964 0.776822 O\n0.885644 0.131938 0.776534 O\n0.109128 0.868064 0.223489 O\n0.613965 0.368036 0.223156 O\n0.869782 0.613918 0.214124 O\n0.371999 0.114813 0.215411 O\n0.156596 0.885195 0.784596 O\n0.655658 0.386090 0.785867 O\n0.343558 0.615012 0.215133 O\n0.843999 0.113812 0.213685 O\n0.630325 0.886183 0.786320 O\n0.128436 0.384984 0.784874 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.367426103186563,
"density_atomic": 0.10447677828919183,
"volume": 287.14514834061947,
"volume_molar": 5.764095006194303,
"formula_full": "Li6 Cr2 Co6 O16",
"formula_reduced": "Li3CrCo3O8",
"formula_anonymous": "AB3C3D8",
"energy": -205.88240849,
"energy_per_atom": -6.862746949666667,
"energy_above_hull": null,
"is_stable": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.218000Z",
"spacegroup": 12
},
{
"id": "mp-1112422",
"created_at": "2022-09-04T14:48:08.426855Z",
"structure_string": "K2 Nd1 Au1 Cl6\n1.0\n0.000000 5.463286 5.463286\n5.463286 0.000000 5.463286\n5.463286 5.463286 0.000000\nK Nd Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Au\n0.750774 0.249226 0.249226 Cl\n0.249226 0.249226 0.750774 Cl\n0.249226 0.750774 0.750774 Cl\n0.249226 0.750774 0.249226 Cl\n0.750774 0.249226 0.750774 Cl\n0.750774 0.750774 0.249226 Cl\n",
"nsites": 10,
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"elements": [
"K",
"Nd",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-K-Nd",
"density": 3.2185406744441685,
"density_atomic": 0.030662544802223978,
"volume": 326.1307913123601,
"volume_molar": 19.640055314532173,
"formula_full": "K2 Nd1 Au1 Cl6",
"formula_reduced": "K2NdAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -41.11402366,
"energy_per_atom": -4.111402366,
"energy_above_hull": null,
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"energy_uncorrected": -37.43002366,
"band_gap": 2.2347,
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"updated_at": "2021-11-28T01:38:28.452000Z",
"spacegroup": 225
},
{
"id": "mp-1186237",
"created_at": "2022-09-04T14:48:08.502028Z",
"structure_string": "Nb2 Sn6\n1.0\n3.132578 -5.425784 0.000000\n3.132578 5.425784 0.000000\n0.000000 0.000000 5.486160\nNb Sn\n2 6\ndirect\n0.666667 0.333333 0.250000 Nb\n0.333333 0.666667 0.750000 Nb\n0.826874 0.173126 0.750000 Sn\n0.346252 0.173126 0.750000 Sn\n0.826874 0.653748 0.750000 Sn\n0.173126 0.826874 0.250000 Sn\n0.653748 0.826874 0.250000 Sn\n0.173126 0.346252 0.250000 Sn\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
"chemical_system": "Nb-Sn",
"density": 7.996459869733521,
"density_atomic": 0.042897020445308374,
"volume": 186.49313907942891,
"volume_molar": 14.038599178882222,
"formula_full": "Nb2 Sn6",
"formula_reduced": "NbSn3",
"formula_anonymous": "AB3",
"energy": -41.77997629,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:26.454000Z",
"spacegroup": 194
},
{
"id": "mp-18850",
"created_at": "2022-09-04T14:48:08.559047Z",
"structure_string": "Ba1 Y1 Mn2 O5\n1.0\n-2.812242 -2.811539 0.000000\n-2.812242 2.811539 0.000000\n-0.000001 0.000000 -7.786648\nBa Y Mn O\n1 1 2 5\ndirect\n0.000000 0.500000 0.999966 Ba\n0.000000 0.500000 0.500003 Y\n0.500000 0.000000 0.267113 Mn\n0.500000 0.000000 0.732952 Mn\n0.500000 0.000000 0.999995 O\n0.000000 0.000000 0.318379 O\n0.500000 0.500000 0.318379 O\n0.000000 0.000000 0.681607 O\n0.500000 0.500000 0.681607 O\n",
"nsites": 9,
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"Y",
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],
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"volume": 123.13381647670684,
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"formula_full": "Ba1 Y1 Mn2 O5",
"formula_reduced": "BaYMn2O5",
"formula_anonymous": "ABC2D5",
"energy": -76.57439452,
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"spacegroup": 123
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{
"id": "mp-972205",
"created_at": "2022-09-04T14:48:08.565222Z",
"structure_string": "V2 Mo1 Os1\n1.0\n0.000000 3.044222 3.044222\n3.044222 0.000000 3.044222\n3.044222 3.044222 0.000000\nV Mo Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
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"elements": [
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],
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"density": 11.420396611244255,
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"volume": 56.42336149489686,
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"formula_full": "V2 Mo1 Os1",
"formula_reduced": "V2MoOs",
"formula_anonymous": "ABC2",
"energy": -41.4768842,
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"band_gap": 0.0,
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"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:38:32.435000Z",
"spacegroup": 225
},
{
"id": "mp-556176",
"created_at": "2022-09-04T14:48:08.702269Z",
"structure_string": "Li4 Zr2 F12\n1.0\n3.975619 5.147661 0.000000\n-3.975619 5.147661 0.000000\n0.000000 2.108350 4.741235\nLi Zr F\n4 2 12\ndirect\n0.703569 0.865178 0.909837 Li\n0.134822 0.296431 0.590163 Li\n0.296431 0.134822 0.090163 Li\n0.865178 0.703569 0.409837 Li\n0.682749 0.317251 0.250000 Zr\n0.317251 0.682749 0.750000 Zr\n0.000396 0.250077 0.996526 F\n0.886598 0.370089 0.442706 F\n0.370089 0.886598 0.942706 F\n0.113402 0.629911 0.557294 F\n0.250077 0.000396 0.496526 F\n0.571357 0.670070 0.352225 F\n0.629911 0.113402 0.057294 F\n0.329930 0.428643 0.147775 F\n0.999604 0.749923 0.003474 F\n0.749923 0.999604 0.503474 F\n0.428643 0.329930 0.647775 F\n0.670070 0.571357 0.852225 F\n",
"nsites": 18,
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"elements": [
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"Zr",
"F"
],
"chemical_system": "F-Li-Zr",
"density": 3.7495417987512987,
"density_atomic": 0.09275478681510306,
"volume": 194.0600654484939,
"volume_molar": 6.492539055698016,
"formula_full": "Li4 Zr2 F12",
"formula_reduced": "Li2ZrF6",
"formula_anonymous": "AB2C6",
"energy": -113.02678637,
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"spacegroup": 15
},
{
"id": "mp-759608",
"created_at": "2022-09-04T14:48:08.265042Z",
"structure_string": "Li4 Fe8 P12 O48\n1.0\n8.779168 0.000000 0.000000\n0.008101 8.819961 0.000000\n0.026072 0.046504 12.274215\nLi Fe P O\n4 8 12 48\ndirect\n0.709150 0.727595 0.685894 Li\n0.215744 0.778116 0.180721 Li\n0.066101 0.090395 0.708587 Li\n0.061163 0.408810 0.288174 Li\n0.741423 0.044827 0.615653 Fe\n0.738789 0.466659 0.380853 Fe\n0.752310 0.533511 0.886584 Fe\n0.753615 0.960208 0.117903 Fe\n0.255687 0.034774 0.886911 Fe\n0.257686 0.456100 0.109940 Fe\n0.249153 0.537970 0.618283 Fe\n0.249610 0.966266 0.386809 Fe\n0.958968 0.751606 0.502290 P\n0.892560 0.895616 0.852262 P\n0.896889 0.608434 0.146630 P\n0.605075 0.396718 0.645983 P\n0.607544 0.107003 0.354212 P\n0.540204 0.248464 0.998509 P\n0.466547 0.747288 0.000964 P\n0.389760 0.893642 0.647561 P\n0.381792 0.603103 0.351756 P\n0.106055 0.107641 0.146751 P\n0.109477 0.390523 0.853683 P\n0.037023 0.250531 0.499498 P\n0.939361 0.346991 0.420834 O\n0.944049 0.145219 0.575234 O\n0.936435 0.412860 0.843140 O\n0.930876 0.094326 0.147171 O\n0.839477 0.562359 0.033993 O\n0.830426 0.940544 0.964037 O\n0.869366 0.644280 0.427617 O\n0.843679 0.838022 0.574765 O\n0.835223 0.734964 0.823015 O\n0.852812 0.772837 0.171419 O\n0.844326 0.010553 0.763012 O\n0.838845 0.494076 0.233914 O\n0.671560 0.512383 0.728379 O\n0.682466 0.999204 0.271424 O\n0.646732 0.273364 0.328834 O\n0.652021 0.233119 0.670394 O\n0.650821 0.340910 0.928138 O\n0.632376 0.141141 0.071344 O\n0.661669 0.445483 0.532544 O\n0.661597 0.063065 0.468342 O\n0.556301 0.589855 0.343681 O\n0.564119 0.910175 0.663488 O\n0.562598 0.641609 0.930970 O\n0.566087 0.842509 0.078408 O\n0.444775 0.349846 0.073356 O\n0.439439 0.155879 0.920831 O\n0.429702 0.406583 0.649189 O\n0.434003 0.087168 0.341170 O\n0.343771 0.931320 0.529799 O\n0.328919 0.566845 0.468187 O\n0.378593 0.855650 0.926020 O\n0.351898 0.661434 0.074685 O\n0.332356 0.767227 0.322064 O\n0.352373 0.725265 0.671576 O\n0.296593 0.998808 0.724021 O\n0.301991 0.491906 0.272817 O\n0.180380 0.501364 0.771058 O\n0.170124 0.990832 0.229796 O\n0.144402 0.222491 0.825997 O\n0.146681 0.273504 0.174581 O\n0.131377 0.352738 0.574651 O\n0.146968 0.160239 0.426745 O\n0.167803 0.431057 0.966781 O\n0.169616 0.060892 0.035545 O\n0.073655 0.597290 0.153162 O\n0.068549 0.902401 0.855784 O\n0.060050 0.657631 0.580023 O\n0.057669 0.855981 0.431624 O\n",
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"formula_full": "Li4 Fe8 P12 O48",
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"updated_at": "2021-11-28T01:38:32.756000Z",
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},
{
"id": "mp-695259",
"created_at": "2022-09-04T14:48:08.267282Z",
"structure_string": "Ba6 Li2 Ti10 Sb6 O42\n1.0\n9.189259 0.000000 0.000000\n4.589421 7.972149 0.000000\n0.025714 0.014896 11.775443\nBa Li Ti Sb O\n6 2 10 6 42\ndirect\n0.601437 0.399856 0.752205 Ba\n0.993430 0.402656 0.245390 Ba\n0.998643 0.595328 0.755294 Ba\n0.402394 0.999199 0.747001 Ba\n0.597319 0.997703 0.252478 Ba\n0.400677 0.599526 0.248227 Ba\n0.993290 0.001919 0.258748 Li\n0.006634 0.998152 0.755418 Li\n0.260836 0.747545 0.593754 Ti\n0.664357 0.670582 0.998343 Ti\n0.996019 0.261584 0.586820 Ti\n0.993773 0.260433 0.903101 Ti\n0.251782 0.008486 0.412575 Ti\n0.998955 0.738524 0.092948 Ti\n0.265137 0.738325 0.906120 Ti\n0.741348 0.010533 0.592714 Ti\n0.744994 0.262679 0.096394 Ti\n0.742085 0.263962 0.411289 Ti\n0.663367 0.672311 0.498708 Sb\n0.246408 0.997130 0.084813 Sb\n0.999264 0.751463 0.417218 Sb\n0.332502 0.336434 0.501495 Sb\n0.334632 0.330554 0.000831 Sb\n0.754598 0.996729 0.916785 Sb\n0.209140 0.791879 0.749067 O\n0.208242 0.995757 0.917455 O\n0.486459 0.680732 0.900024 O\n0.489930 0.681166 0.606034 O\n0.477351 0.830265 0.396997 O\n0.491654 0.829382 0.099400 O\n0.794180 0.196607 0.929473 O\n0.785266 0.213867 0.568801 O\n0.690271 0.481861 0.100807 O\n0.679709 0.490500 0.396336 O\n0.825873 0.477730 0.897082 O\n0.833353 0.491474 0.599050 O\n0.007085 0.198952 0.070410 O\n0.001802 0.210422 0.429016 O\n0.684894 0.825886 0.893954 O\n0.674113 0.845741 0.593201 O\n0.996475 0.207651 0.746118 O\n0.839140 0.676026 0.092431 O\n0.825583 0.685110 0.388572 O\n0.212799 0.993037 0.569293 O\n0.201994 0.998128 0.250767 O\n0.167386 0.317040 0.602819 O\n0.165882 0.316707 0.901108 O\n0.005521 0.788926 0.250285 O\n0.322906 0.165728 0.400241 O\n0.320857 0.166761 0.108354 O\n0.995225 0.798542 0.927483 O\n0.993943 0.792766 0.583408 O\n0.164458 0.507734 0.393807 O\n0.175359 0.513212 0.104006 O\n0.315169 0.519732 0.599783 O\n0.314754 0.512815 0.896970 O\n0.212786 0.793600 0.069931 O\n0.198777 0.788658 0.429104 O\n0.510729 0.165452 0.894006 O\n0.512392 0.175019 0.605453 O\n0.518828 0.313108 0.100641 O\n0.516308 0.315490 0.397943 O\n0.793418 0.007655 0.749553 O\n0.796194 0.992044 0.083418 O\n0.804506 0.994214 0.426697 O\n0.795405 0.211014 0.252031 O\n",
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{
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"structure_string": "K1 Mg6 Zn1\n1.0\n3.051361 -6.754008 0.000000\n3.051361 6.754008 0.000000\n0.000000 0.000000 5.163672\nK Mg Zn\n1 6 1\ndirect\n0.297936 0.702064 0.500000 K\n0.317438 0.191218 0.500000 Mg\n0.808782 0.682562 0.500000 Mg\n0.176714 0.311005 0.000000 Mg\n0.688995 0.823286 0.000000 Mg\n0.701147 0.298853 0.000000 Mg\n0.132858 0.867142 0.000000 Mg\n0.876133 0.123867 0.500000 Zn\n",
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]
}