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{
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{
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{
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"created_at": "2022-09-04T14:46:05.744593Z",
"structure_string": "Sm1 In5 Rh1\n1.0\n4.698187 0.000000 0.000000\n0.000000 4.698187 0.000000\n0.000000 0.000000 7.574270\nSm In Rh\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.302786 In\n0.000000 0.500000 0.697214 In\n0.500000 0.000000 0.302786 In\n0.500000 0.000000 0.697214 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 Rh\n",
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{
"id": "mp-1048627",
"created_at": "2022-09-04T14:46:05.746462Z",
"structure_string": "Sr3 Ca1 Cr2 S2 O5\n1.0\n-1.991848 1.991848 14.129361\n1.991848 -1.991848 14.129361\n1.991848 1.991848 -14.129361\nSr Ca Cr S O\n3 1 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.630566 0.630566 0.000000 Sr\n0.369434 0.369434 0.000000 Sr\n0.750000 0.250000 0.500000 Ca\n0.067600 0.067600 0.000000 Cr\n0.932400 0.932400 0.000000 Cr\n0.184056 0.184056 0.000000 S\n0.815944 0.815944 0.000000 S\n0.075554 0.575554 0.500000 O\n0.575761 0.075761 0.500000 O\n0.924239 0.424239 0.500000 O\n0.424446 0.924446 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "mp-1226142",
"created_at": "2022-09-04T14:46:05.748818Z",
"structure_string": "K7 Mo12 H29 Pt2 O59\n1.0\n-10.397059 0.000000 0.000000\n-1.119034 -12.251684 0.000000\n4.270197 4.308900 11.071482\nK Mo H Pt O\n7 12 29 2 59\ndirect\n0.245678 0.093250 0.873075 K\n0.755018 0.905316 0.125268 K\n0.577091 0.365805 0.173106 K\n0.422491 0.637245 0.826667 K\n0.000888 0.999012 0.498358 K\n0.078842 0.430995 0.150168 K\n0.923256 0.572480 0.852034 K\n0.471471 0.318650 0.807035 Mo\n0.528763 0.682797 0.193709 Mo\n0.029322 0.220153 0.337639 Mo\n0.970694 0.779751 0.661874 Mo\n0.701166 0.227898 0.673599 Mo\n0.301921 0.775425 0.330244 Mo\n0.134763 0.313323 0.646170 Mo\n0.865255 0.686900 0.354198 Mo\n0.606710 0.140063 0.368032 Mo\n0.391431 0.859964 0.627152 Mo\n0.269086 0.135184 0.198589 Mo\n0.730383 0.863867 0.801160 Mo\n0.154007 0.379444 0.902000 H\n0.846500 0.621493 0.099177 H\n0.246844 0.485855 0.004600 H\n0.753580 0.515486 0.996312 H\n0.748675 0.256638 0.976279 H\n0.252241 0.742845 0.024486 H\n0.242970 0.409539 0.509111 H\n0.760169 0.590285 0.490550 H\n0.405785 0.414733 0.362337 H\n0.594755 0.587063 0.638756 H\n0.964597 0.123689 0.941788 H\n0.035875 0.875377 0.058188 H\n0.311337 0.103832 0.625766 H\n0.686623 0.895693 0.374483 H\n0.816219 0.415438 0.425506 H\n0.184092 0.583180 0.574305 H\n0.422925 0.534960 0.347208 H\n0.576017 0.465623 0.650828 H\n0.215436 0.021863 0.351227 H\n0.782680 0.977579 0.648523 H\n0.958200 0.189817 0.857538 H\n0.043955 0.808825 0.142508 H\n0.422927 0.947152 0.229917 H\n0.579100 0.051902 0.770579 H\n0.762915 0.156923 0.022706 H\n0.235756 0.842893 0.978211 H\n0.731306 0.420600 0.509002 H\n0.268909 0.581118 0.491888 H\n0.501290 0.016112 0.500092 H\n0.371958 0.210935 0.500601 Pt\n0.626538 0.787725 0.499679 Pt\n0.152106 0.453443 0.966956 O\n0.848280 0.547862 0.033702 O\n0.036531 0.199047 0.486164 O\n0.963976 0.801610 0.514078 O\n0.926910 0.340759 0.346785 O\n0.074523 0.660057 0.654006 O\n0.738780 0.454555 0.452382 O\n0.261320 0.544659 0.546688 O\n0.437294 0.029295 0.237361 O\n0.563091 0.970368 0.763341 O\n0.749817 0.241350 0.046886 O\n0.250055 0.758622 0.953887 O\n0.174809 0.007646 0.090750 O\n0.825117 0.991122 0.909293 O\n0.106217 0.242860 0.734715 O\n0.893402 0.758285 0.266055 O\n0.515619 0.319782 0.644336 O\n0.484130 0.678689 0.356159 O\n0.131201 0.242054 0.238714 O\n0.868339 0.757433 0.760342 O\n0.708218 0.014118 0.362876 O\n0.289610 0.986457 0.635155 O\n0.223439 0.105518 0.353148 O\n0.775053 0.894526 0.646565 O\n0.025284 0.428464 0.654271 O\n0.974796 0.571773 0.345262 O\n0.319107 0.188678 0.632460 O\n0.680240 0.811449 0.368450 O\n0.368237 0.460684 0.311077 O\n0.632920 0.538483 0.687280 O\n0.422884 0.261483 0.896388 O\n0.577507 0.739177 0.103851 O\n0.329578 0.196880 0.119853 O\n0.671187 0.801025 0.879813 O\n0.701868 0.248935 0.522874 O\n0.292004 0.748295 0.475766 O\n0.641329 0.194122 0.271921 O\n0.363327 0.805419 0.726472 O\n0.425029 0.234417 0.370301 O\n0.574651 0.764204 0.629467 O\n0.582010 0.439326 0.906087 O\n0.417397 0.562502 0.094624 O\n0.810609 0.344046 0.779504 O\n0.194068 0.658105 0.222573 O\n0.925030 0.098064 0.235378 O\n0.073850 0.902528 0.764542 O\n0.217254 0.326541 0.498790 O\n0.785574 0.673059 0.500912 O\n0.804704 0.103106 0.661206 O\n0.196320 0.899315 0.340362 O\n0.503064 0.999683 0.991858 O\n0.009863 0.187607 0.937313 O\n0.990953 0.811626 0.063230 O\n0.609244 0.196310 0.773245 O\n0.394734 0.806878 0.229830 O\n0.525403 0.098457 0.503218 O\n0.472112 0.896948 0.498425 O\n0.306821 0.401875 0.753724 O\n0.693294 0.598623 0.246099 O\n",
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{
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"created_at": "2022-09-04T14:46:05.756948Z",
"structure_string": "Rb4 Zn2 S4 O28\n1.0\n-5.832906 0.000000 1.383513\n-0.343727 0.000000 -8.807036\n0.000000 -13.572201 0.000000\nRb Zn S O\n4 2 4 28\ndirect\n0.834932 0.626218 0.152470 Rb\n0.165068 0.373782 0.847530 Rb\n0.165068 0.873782 0.652470 Rb\n0.834932 0.126218 0.347530 Rb\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.752050 0.606340 0.860781 S\n0.247950 0.393660 0.139219 S\n0.247950 0.893660 0.360781 S\n0.752050 0.106340 0.639219 S\n0.534584 0.646095 0.829679 O\n0.465416 0.353905 0.170321 O\n0.465416 0.853905 0.329679 O\n0.534584 0.146095 0.670321 O\n0.713346 0.948035 0.594048 O\n0.286654 0.051965 0.405952 O\n0.286654 0.551965 0.094048 O\n0.713346 0.448035 0.905952 O\n0.344617 0.917217 0.866530 O\n0.655383 0.082783 0.133470 O\n0.655383 0.582783 0.366530 O\n0.344617 0.417217 0.633470 O\n0.853254 0.711637 0.942792 O\n0.146746 0.288363 0.057208 O\n0.146746 0.788363 0.442792 O\n0.853254 0.211637 0.557208 O\n0.413167 0.572123 0.623872 O\n0.586833 0.427877 0.376128 O\n0.586833 0.927877 0.123872 O\n0.413167 0.072123 0.876128 O\n0.934889 0.006977 0.965794 O\n0.065111 0.993023 0.034206 O\n0.065111 0.493023 0.465794 O\n0.934889 0.506977 0.534206 O\n0.913791 0.613805 0.777801 O\n0.086209 0.386195 0.222199 O\n0.086209 0.886195 0.277801 O\n0.913791 0.113805 0.722199 O\n",
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"nelements": 4,
"elements": [
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"Zn",
"S",
"O"
],
"chemical_system": "O-Rb-S-Zn",
"density": 2.47531051433181,
"density_atomic": 0.05400285063101226,
"volume": 703.6665575238673,
"volume_molar": 11.15152383556149,
"formula_full": "Rb4 Zn2 S4 O28",
"formula_reduced": "Rb2Zn(SO7)2",
"formula_anonymous": "AB2C2D14",
"energy": -198.13240795,
"energy_per_atom": -5.214010735526315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.62440795,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0003524,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.883000Z",
"spacegroup": 14
},
{
"id": "mp-569404",
"created_at": "2022-09-04T14:46:05.757302Z",
"structure_string": "Ni8 B6\n1.0\n2.440917 3.188830 0.000000\n-2.440917 3.188830 0.000000\n0.000000 1.670307 7.621433\nNi B\n8 6\ndirect\n0.369549 0.221359 0.287886 Ni\n0.778641 0.630451 0.212114 Ni\n0.707862 0.202458 0.986974 Ni\n0.221359 0.369549 0.787886 Ni\n0.202458 0.707862 0.486974 Ni\n0.292138 0.797542 0.013026 Ni\n0.797542 0.292138 0.513026 Ni\n0.630451 0.778641 0.712114 Ni\n0.687639 0.844818 0.441616 B\n0.844818 0.687639 0.941616 B\n0.155182 0.312361 0.058384 B\n0.072648 0.927352 0.750000 B\n0.312361 0.155182 0.558384 B\n0.927352 0.072648 0.250000 B\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ni",
"B"
],
"chemical_system": "B-Ni",
"density": 7.479546441828696,
"density_atomic": 0.11799864620279137,
"volume": 118.64542899873386,
"volume_molar": 5.103567671149723,
"formula_full": "Ni8 B6",
"formula_reduced": "Ni4B3",
"formula_anonymous": "A3B4",
"energy": -90.21509418,
"energy_per_atom": -6.443935298571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.21509418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.018525,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.144000Z",
"spacegroup": 15
},
{
"id": "mp-1193010",
"created_at": "2022-09-04T14:46:04.984924Z",
"structure_string": "Gd2 Mn17 C3\n1.0\n4.849230 -4.301492 0.000000\n4.849230 4.301492 0.000000\n1.033607 0.000000 6.399181\nGd Mn C\n2 17 3\ndirect\n0.650163 0.650163 0.650163 Gd\n0.349837 0.349837 0.349837 Gd\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.721045 0.278955 0.000000 Mn\n0.000000 0.721045 0.278955 Mn\n0.278955 0.000000 0.721045 Mn\n0.000000 0.278955 0.721045 Mn\n0.721045 0.000000 0.278955 Mn\n0.278955 0.721045 0.000000 Mn\n0.338437 0.338437 0.867223 Mn\n0.867223 0.338437 0.338437 Mn\n0.338437 0.867223 0.338437 Mn\n0.661563 0.661563 0.132777 Mn\n0.132777 0.661563 0.661563 Mn\n0.661563 0.132777 0.661563 Mn\n0.906384 0.906384 0.906384 Mn\n0.093616 0.093616 0.093616 Mn\n0.500000 0.500000 0.000000 C\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Mn",
"C"
],
"chemical_system": "C-Gd-Mn",
"density": 7.9896870268390545,
"density_atomic": 0.08240933090426214,
"volume": 266.9600609372522,
"volume_molar": 7.307595746646865,
"formula_full": "Gd2 Mn17 C3",
"formula_reduced": "Gd2Mn17C3",
"formula_anonymous": "A2B3C17",
"energy": -203.43547948,
"energy_per_atom": -9.24706724909091,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -203.43547948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.6866867,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.201000Z",
"spacegroup": 166
}
]
}