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{
"id": "mp-4836",
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{
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{
"id": "mp-1245825",
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{
"id": "mp-27438",
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"structure_string": "Tl1 Bi1 Te2\n1.0\n8.113922 -2.296412 0.000000\n8.113922 2.296412 0.000000\n7.463989 0.000000 3.924042\nTl Bi Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Bi\n0.739917 0.739917 0.739917 Te\n0.260083 0.260083 0.260083 Te\n",
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{
"id": "mp-752524",
"created_at": "2022-09-04T14:47:38.440740Z",
"structure_string": "Li4 Cr2 Si2 O8\n1.0\n-0.000014 0.000355 4.972023\n6.586577 0.000011 -0.000018\n0.000009 5.274697 0.000386\nLi Cr Si O\n4 2 2 8\ndirect\n0.007768 0.248216 0.673964 Li\n0.507740 0.251782 0.326011 Li\n0.507739 0.748217 0.326014 Li\n0.007767 0.751781 0.673964 Li\n0.494884 0.500007 0.798288 Cr\n0.994581 0.000000 0.201663 Cr\n0.520395 0.000002 0.833879 Si\n0.020451 0.499999 0.166124 Si\n0.428737 0.999999 0.137565 O\n0.928836 0.499999 0.862450 O\n0.851242 0.999998 0.815772 O\n0.351288 0.499999 0.184204 O\n0.408653 0.207772 0.692034 O\n0.908636 0.292264 0.308014 O\n0.908628 0.707728 0.308021 O\n0.408650 0.792233 0.692032 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Cr-Li-O-Si",
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"formula_full": "Li4 Cr2 Si2 O8",
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{
"id": "mp-1212555",
"created_at": "2022-09-04T14:47:38.489772Z",
"structure_string": "Ge38 P8 Cl8\n1.0\n10.514681 0.000000 0.000000\n0.000000 10.514681 0.000000\n0.000000 0.000000 10.514681\nGe P Cl\n38 8 8\ndirect\n0.315277 0.315277 0.315277 Ge\n0.684723 0.684723 0.315277 Ge\n0.684723 0.315277 0.684723 Ge\n0.815277 0.815277 0.815277 Ge\n0.315277 0.684723 0.684723 Ge\n0.184723 0.184723 0.815277 Ge\n0.815277 0.184723 0.184723 Ge\n0.184723 0.815277 0.184723 Ge\n0.002024 0.118228 0.307185 Ge\n0.997976 0.881772 0.307185 Ge\n0.997976 0.118228 0.692815 Ge\n0.307185 0.002024 0.118228 Ge\n0.618228 0.502024 0.807185 Ge\n0.002024 0.881772 0.692815 Ge\n0.307185 0.997976 0.881772 Ge\n0.381772 0.497976 0.807185 Ge\n0.692815 0.997976 0.118228 Ge\n0.618228 0.497976 0.192815 Ge\n0.692815 0.002024 0.881772 Ge\n0.381772 0.502024 0.192815 Ge\n0.118228 0.307185 0.002024 Ge\n0.502024 0.807185 0.618228 Ge\n0.118228 0.692815 0.997976 Ge\n0.497976 0.192815 0.618228 Ge\n0.881772 0.692815 0.002024 Ge\n0.502024 0.192815 0.381772 Ge\n0.881772 0.307185 0.997976 Ge\n0.497976 0.807185 0.381772 Ge\n0.807185 0.618228 0.502024 Ge\n0.807185 0.381772 0.497976 Ge\n0.192815 0.381772 0.502024 Ge\n0.192815 0.618228 0.497976 Ge\n0.250000 0.500000 0.000000 Ge\n0.750000 0.500000 0.000000 Ge\n0.000000 0.250000 0.500000 Ge\n0.000000 0.750000 0.500000 Ge\n0.500000 0.000000 0.250000 Ge\n0.500000 0.000000 0.750000 Ge\n0.184444 0.184444 0.184444 P\n0.815556 0.815556 0.184444 P\n0.815556 0.184444 0.815556 P\n0.684444 0.684444 0.684444 P\n0.184444 0.815556 0.815556 P\n0.315556 0.315556 0.684444 P\n0.684444 0.315556 0.315556 P\n0.315556 0.684444 0.315556 P\n0.250000 0.000000 0.500000 Cl\n0.750000 0.000000 0.500000 Cl\n0.500000 0.250000 0.000000 Cl\n0.500000 0.750000 0.000000 Cl\n0.000000 0.500000 0.250000 Cl\n0.000000 0.500000 0.750000 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n",
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"formula_full": "Ge38 P8 Cl8",
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"spacegroup": 218
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{
"id": "mp-1220844",
"created_at": "2022-09-04T14:47:38.510564Z",
"structure_string": "Na9 Sm1 Si4 Se12\n1.0\n6.111046 7.735229 0.000000\n-6.111046 7.735229 0.000000\n0.000000 1.061987 6.990941\nNa Sm Si Se\n9 1 4 12\ndirect\n0.502373 0.001468 0.246802 Na\n0.998532 0.497627 0.753198 Na\n0.173885 0.326798 0.248667 Na\n0.673202 0.826115 0.751333 Na\n0.823592 0.670564 0.251525 Na\n0.329436 0.176408 0.748475 Na\n0.585485 0.414515 0.000000 Na\n0.422329 0.577671 0.500000 Na\n0.909213 0.090787 0.000000 Na\n0.082158 0.917842 0.500000 Sm\n0.824022 0.329484 0.467644 Si\n0.328278 0.823660 0.978356 Si\n0.670516 0.175978 0.532356 Si\n0.176340 0.671722 0.021644 Si\n0.028403 0.207077 0.606896 Se\n0.529968 0.719990 0.110899 Se\n0.722417 0.527762 0.615743 Se\n0.211415 0.022637 0.125872 Se\n0.472238 0.277583 0.384257 Se\n0.977363 0.788585 0.874128 Se\n0.792923 0.971597 0.393104 Se\n0.280010 0.470032 0.889101 Se\n0.876516 0.373942 0.147200 Se\n0.359763 0.876439 0.649552 Se\n0.626058 0.123484 0.852800 Se\n0.123561 0.640237 0.350448 Se\n",
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{
"id": "mp-1185911",
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"structure_string": "Mg2 Os2\n1.0\n2.817335 0.000000 0.000000\n0.000000 4.514587 0.000000\n0.000000 0.000000 5.031058\nMg Os\n2 2\ndirect\n0.000000 0.250000 0.648802 Mg\n0.000000 0.750000 0.351198 Mg\n0.500000 0.750000 0.878520 Os\n0.500000 0.250000 0.121480 Os\n",
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{
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"created_at": "2022-09-04T14:47:38.009613Z",
"structure_string": "Ir2 W2 O12\n1.0\n5.339097 0.000000 0.000000\n0.000000 5.235903 0.000000\n0.000000 5.239012 7.498572\nIr W O\n2 2 12\ndirect\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.489025 0.672666 0.251408 O\n0.206504 0.831193 0.961804 O\n0.209231 0.257323 0.538154 O\n0.709231 0.742677 0.961846 O\n0.706504 0.168807 0.538196 O\n0.989025 0.327334 0.248592 O\n0.010975 0.672666 0.751408 O\n0.293496 0.831193 0.461804 O\n0.290769 0.257323 0.038154 O\n0.793496 0.168807 0.038196 O\n0.790769 0.742677 0.461846 O\n0.510975 0.327334 0.748592 O\n",
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"formula_full": "Ir2 W2 O12",
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{
"id": "mp-1100546",
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"structure_string": "Li9 Mn7 O16\n1.0\n5.047844 0.000000 0.000000\n-0.318835 6.048312 0.000000\n-0.481411 -2.038331 9.719362\nLi Mn O\n9 7 16\ndirect\n0.870972 0.558020 0.247937 Li\n0.129028 0.441980 0.752063 Li\n0.378208 0.315871 0.246697 Li\n0.870175 0.064084 0.246703 Li\n0.129825 0.935916 0.753297 Li\n0.378667 0.804522 0.244500 Li\n0.621792 0.684129 0.753303 Li\n0.621333 0.195478 0.755500 Li\n0.500000 0.500000 0.000000 Li\n0.000662 0.741736 0.000663 Mn\n0.999338 0.258264 0.999337 Mn\n0.249922 0.625199 0.499383 Mn\n0.750078 0.374801 0.500617 Mn\n0.249845 0.124898 0.500075 Mn\n0.500000 0.000000 0.000000 Mn\n0.750155 0.875102 0.499925 Mn\n0.683876 0.802965 0.105330 O\n0.946117 0.638450 0.616563 O\n0.161567 0.528540 0.115473 O\n0.692701 0.263907 0.113256 O\n0.947807 0.137985 0.617215 O\n0.193078 0.021354 0.111307 O\n0.447280 0.887205 0.616337 O\n0.447071 0.388677 0.619005 O\n0.053883 0.361550 0.383437 O\n0.316124 0.197035 0.894670 O\n0.552720 0.112795 0.383663 O\n0.052193 0.862015 0.382785 O\n0.307299 0.736093 0.886744 O\n0.552929 0.611323 0.380995 O\n0.838433 0.471460 0.884527 O\n0.806922 0.978646 0.888693 O\n",
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{
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"created_at": "2022-09-04T14:47:38.121929Z",
"structure_string": "V1 Cr1 P2 H2 O10\n1.0\n5.161439 0.000000 0.000000\n-0.790925 5.183413 0.000000\n-1.897268 -2.795519 6.531273\nV Cr P H O\n1 1 2 2 10\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Cr\n0.872221 0.543434 0.780910 P\n0.127779 0.456566 0.219090 P\n0.305156 0.991129 0.660417 H\n0.694844 0.008871 0.339583 H\n0.684182 0.853335 0.287817 O\n0.196824 0.652607 0.621395 O\n0.312007 0.383820 0.348283 O\n0.828725 0.700409 0.927755 O\n0.789569 0.234471 0.882454 O\n0.210431 0.765529 0.117546 O\n0.171275 0.299591 0.072245 O\n0.687993 0.616180 0.651717 O\n0.803176 0.347393 0.378605 O\n0.315818 0.146665 0.712183 O\n",
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"formula_full": "V1 Cr1 P2 H2 O10",
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"energy_uncorrected": -23.27322973,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.1403916,
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"updated_at": "2021-11-28T01:38:18.107000Z",
"spacegroup": 2
},
{
"id": "mp-759303",
"created_at": "2022-09-04T14:47:38.780442Z",
"structure_string": "Cs4 B40 H52 C4\n1.0\n10.782283 0.000000 0.000000\n0.000000 8.101946 0.000000\n0.000000 0.799322 12.397893\nCs B H C\n4 40 52 4\ndirect\n0.257150 0.156726 0.988796 Cs\n0.757150 0.843274 0.511204 Cs\n0.242850 0.156726 0.488796 Cs\n0.742850 0.843274 0.011204 Cs\n0.068528 0.807083 0.865942 B\n0.635883 0.412546 0.857196 B\n0.569695 0.214615 0.861675 B\n0.984637 0.631067 0.836848 B\n0.225234 0.769638 0.823504 B\n0.726870 0.223137 0.825267 B\n0.484345 0.387671 0.804108 B\n0.094574 0.495896 0.778177 B\n0.973505 0.811728 0.750390 B\n0.124428 0.905843 0.744133 B\n0.624428 0.094157 0.755867 B\n0.473505 0.188272 0.749610 B\n0.594574 0.504104 0.721823 B\n0.984345 0.612329 0.695892 B\n0.226870 0.776863 0.674733 B\n0.725234 0.230362 0.676496 B\n0.484637 0.368933 0.663152 B\n0.069695 0.785385 0.638325 B\n0.135883 0.587454 0.642804 B\n0.568528 0.192917 0.634058 B\n0.431472 0.807083 0.365942 B\n0.864117 0.412546 0.357196 B\n0.930305 0.214615 0.361675 B\n0.515363 0.631067 0.336848 B\n0.274766 0.769638 0.323504 B\n0.773130 0.223137 0.325267 B\n0.015655 0.387671 0.304108 B\n0.405426 0.495896 0.278177 B\n0.526495 0.811728 0.250390 B\n0.375572 0.905843 0.244133 B\n0.875572 0.094157 0.255867 B\n0.026495 0.188272 0.249610 B\n0.905426 0.504104 0.221823 B\n0.515655 0.612329 0.195892 B\n0.273130 0.776863 0.174733 B\n0.774766 0.230362 0.176496 B\n0.015363 0.368933 0.163152 B\n0.430305 0.785385 0.138325 B\n0.364117 0.587454 0.142804 B\n0.931472 0.192917 0.134058 B\n0.153551 0.566493 0.954202 H\n0.049887 0.877244 0.946457 H\n0.645842 0.484857 0.937914 H\n0.547584 0.153802 0.950600 H\n0.905712 0.572580 0.895238 H\n0.308650 0.819691 0.876474 H\n0.805210 0.159375 0.882304 H\n0.396964 0.445962 0.848027 H\n0.081341 0.349930 0.798004 H\n0.699469 0.495510 0.785108 H\n0.634043 0.946130 0.766008 H\n0.787727 0.310930 0.753328 H\n0.880423 0.892680 0.743333 H\n0.380423 0.107320 0.756667 H\n0.287727 0.689070 0.746672 H\n0.134043 0.053870 0.733992 H\n0.199469 0.504490 0.714892 H\n0.581341 0.650070 0.701996 H\n0.896964 0.554038 0.651973 H\n0.305210 0.840625 0.617696 H\n0.808650 0.180309 0.623526 H\n0.405712 0.427420 0.604762 H\n0.047584 0.846198 0.549400 H\n0.145842 0.515143 0.562086 H\n0.549887 0.122756 0.553543 H\n0.653551 0.433507 0.545798 H\n0.346449 0.566493 0.454202 H\n0.450113 0.877244 0.446457 H\n0.854158 0.484857 0.437914 H\n0.952416 0.153802 0.450600 H\n0.594288 0.572580 0.395238 H\n0.191350 0.819691 0.376474 H\n0.694790 0.159375 0.382304 H\n0.103036 0.445962 0.348027 H\n0.418659 0.349930 0.298004 H\n0.800531 0.495510 0.285108 H\n0.865957 0.946130 0.266008 H\n0.712273 0.310930 0.253328 H\n0.619577 0.892680 0.243333 H\n0.119577 0.107320 0.256667 H\n0.212273 0.689070 0.246672 H\n0.365957 0.053870 0.233992 H\n0.300531 0.504490 0.214892 H\n0.918659 0.650070 0.201996 H\n0.603036 0.554038 0.151973 H\n0.194790 0.840625 0.117696 H\n0.691350 0.180309 0.123526 H\n0.094288 0.427420 0.104762 H\n0.452416 0.846198 0.049400 H\n0.354158 0.515143 0.062086 H\n0.950113 0.122756 0.053543 H\n0.846449 0.433507 0.045798 H\n0.134672 0.618926 0.873087 C\n0.634672 0.381074 0.626913 C\n0.365328 0.618926 0.373087 C\n0.865328 0.381074 0.126913 C\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Cs",
"B",
"H",
"C"
],
"chemical_system": "B-C-Cs-H",
"density": 1.6321269770345876,
"density_atomic": 0.0923319580165085,
"volume": 1083.0486231226732,
"volume_molar": 6.522271258368929,
"formula_full": "Cs4 B40 H52 C4",
"formula_reduced": "CsB10H13C",
"formula_anonymous": "ABC10D13",
"energy": -515.34370138,
"energy_per_atom": -5.1534370138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -506.03570138,
"band_gap": 4.842499999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017763,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.488000Z",
"spacegroup": 14
}
]
}