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{
"id": "mp-2724",
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"structure_string": "Tb1 Sb1\n1.0\n0.000000 3.114590 3.114590\n3.114590 0.000000 3.114590\n3.114590 3.114590 0.000000\nTb Sb\n1 1\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Sb\n",
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{
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"elements": [
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"volume": 1372.0807348594776,
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"formula_full": "Yb3 Bi14 Te24",
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"spacegroup": 1
},
{
"id": "mp-760975",
"created_at": "2022-09-04T14:44:11.454570Z",
"structure_string": "Li4 Ti1 V3 O8\n1.0\n2.916571 5.063665 0.000000\n-2.916571 5.063665 0.000000\n0.000000 6.737386 4.963749\nLi Ti V O\n4 1 3 8\ndirect\n0.493954 0.506046 0.500000 Li\n0.491112 0.015823 0.495327 Li\n0.984177 0.508888 0.504673 Li\n0.992596 0.007404 0.500000 Li\n0.997892 0.002108 0.000000 Ti\n0.492323 0.507677 0.000000 V\n0.495410 0.002329 0.000757 V\n0.997671 0.504590 0.999243 V\n0.004220 0.013594 0.233525 O\n0.000844 0.518197 0.236670 O\n0.511251 0.015198 0.232214 O\n0.483474 0.490073 0.769397 O\n0.509927 0.516526 0.230603 O\n0.481803 0.999156 0.763330 O\n0.984802 0.488749 0.767786 O\n0.986406 0.995780 0.766475 O\n",
"nsites": 16,
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"elements": [
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"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 4.03711612568165,
"density_atomic": 0.10912962306079345,
"volume": 146.61463634935117,
"volume_molar": 5.518337359825034,
"formula_full": "Li4 Ti1 V3 O8",
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"formula_anonymous": "AB3C4D8",
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"updated_at": "2021-11-28T01:36:34.123000Z",
"spacegroup": 5
},
{
"id": "mp-1235046",
"created_at": "2022-09-04T14:44:11.459587Z",
"structure_string": "Li1 Fe8 O14 F2\n1.0\n-4.748685 4.712201 -2.961216\n4.757944 4.709179 -2.971289\n0.001489 -4.716738 -2.970903\nLi Fe O F\n1 8 14 2\ndirect\n0.091380 0.079938 0.690731 Li\n0.741494 0.243005 0.507168 Fe\n0.517971 0.988056 0.986891 Fe\n0.257548 0.261674 0.512552 Fe\n0.757759 0.756822 0.488684 Fe\n0.506069 0.489069 0.011855 Fe\n0.987308 0.983079 0.029787 Fe\n0.266132 0.737231 0.505805 Fe\n0.009182 0.490787 0.022799 Fe\n0.993621 0.167644 0.379282 O\n0.916763 0.229334 0.860372 O\n0.580448 0.254861 0.153992 O\n0.337480 0.008146 0.649960 O\n0.525459 0.327890 0.666380 O\n0.773515 0.570915 0.158614 O\n0.729652 0.905147 0.826591 O\n0.238854 0.411368 0.868107 O\n0.496810 0.661858 0.350873 O\n0.672558 0.971727 0.328124 O\n0.185309 0.478837 0.368104 O\n0.425162 0.729948 0.850666 O\n0.087490 0.762767 0.174787 O\n0.021940 0.831009 0.662999 O\n0.836643 0.517907 0.659330 F\n0.265673 0.076167 0.142690 F\n",
"nsites": 25,
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"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.466899020837911,
"density_atomic": 0.09396637156053425,
"volume": 266.05262696447426,
"volume_molar": 6.408825476591342,
"formula_full": "Li1 Fe8 O14 F2",
"formula_reduced": "LiFe8(O7F)2",
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"energy": -181.09158187,
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"updated_at": "2021-11-28T01:36:33.310000Z",
"spacegroup": 1
},
{
"id": "mp-4632",
"created_at": "2022-09-04T14:44:11.461922Z",
"structure_string": "Sr3 P2 O8\n1.0\n6.863555 -2.730276 0.000000\n6.863555 2.730276 0.000000\n5.777470 0.000000 4.602568\nSr P O\n3 2 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.207822 0.207822 0.207822 Sr\n0.792178 0.792178 0.792178 Sr\n0.406323 0.406323 0.406323 P\n0.593677 0.593677 0.593677 P\n0.329199 0.329199 0.329199 O\n0.670801 0.670801 0.670801 O\n0.277033 0.744027 0.277033 O\n0.277033 0.277033 0.744027 O\n0.744027 0.277033 0.277033 O\n0.722967 0.255973 0.722967 O\n0.722967 0.722967 0.255973 O\n0.255973 0.722967 0.722967 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "O-P-Sr",
"density": 4.358853264838477,
"density_atomic": 0.075362877672857,
"volume": 172.4987208746427,
"volume_molar": 7.9908582925157585,
"formula_full": "Sr3 P2 O8",
"formula_reduced": "Sr3(PO4)2",
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"energy": -98.64179395,
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},
{
"id": "mp-30594",
"created_at": "2022-09-04T14:44:11.468981Z",
"structure_string": "Cu16 Pd4\n1.0\n5.907522 0.000000 0.000000\n0.000000 5.907522 0.000000\n0.000000 0.000000 7.233708\nCu Pd\n16 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.250000 Cu\n0.500000 0.500000 0.750000 Cu\n0.192255 0.603935 0.000000 Cu\n0.396065 0.192255 0.500000 Cu\n0.603935 0.807745 0.500000 Cu\n0.807745 0.396065 0.000000 Cu\n0.096756 0.297178 0.249247 Cu\n0.702822 0.096756 0.749247 Cu\n0.297178 0.903244 0.749247 Cu\n0.903244 0.702822 0.249247 Cu\n0.903244 0.702822 0.750753 Cu\n0.297178 0.903244 0.250753 Cu\n0.702822 0.096756 0.250753 Cu\n0.096756 0.297178 0.750753 Cu\n0.397712 0.207585 0.000000 Pd\n0.792415 0.397712 0.500000 Pd\n0.207585 0.602288 0.500000 Pd\n0.602288 0.792415 0.000000 Pd\n",
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"elements": [
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],
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"density": 9.48785326625881,
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"formula_full": "Cu16 Pd4",
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"updated_at": "2021-11-28T01:36:28.152000Z",
"spacegroup": 84
},
{
"id": "mp-863386",
"created_at": "2022-09-04T14:44:11.574220Z",
"structure_string": "Li18 Co18 P18 O72\n1.0\n7.482897 -12.960758 0.000000\n7.482897 12.960758 0.000000\n0.000000 0.000000 7.897742\nLi Co P O\n18 18 18 72\ndirect\n0.009836 0.690323 0.497364 Li\n0.339119 0.989052 0.572067 Li\n0.010948 0.350067 0.572067 Li\n0.333333 0.666667 0.663362 Li\n0.000000 0.000000 0.909389 Li\n0.000000 0.000000 0.409389 Li\n0.333333 0.666667 0.162418 Li\n0.309677 0.319513 0.497364 Li\n0.350067 0.339119 0.072067 Li\n0.680487 0.990164 0.497364 Li\n0.319513 0.009836 0.997364 Li\n0.649933 0.660881 0.572067 Li\n0.690323 0.680487 0.997364 Li\n0.666667 0.333333 0.163362 Li\n0.666667 0.333333 0.662418 Li\n0.989052 0.649933 0.072067 Li\n0.660881 0.010948 0.072067 Li\n0.990164 0.309677 0.997364 Li\n0.091132 0.870578 0.812354 Co\n0.113891 0.577478 0.750239 Co\n0.246802 0.798632 0.262254 Co\n0.201368 0.448170 0.262254 Co\n0.463587 0.886109 0.750239 Co\n0.129422 0.220554 0.812354 Co\n0.422522 0.536413 0.750239 Co\n0.220554 0.091132 0.312354 Co\n0.551830 0.753198 0.262254 Co\n0.448170 0.246802 0.762254 Co\n0.779446 0.908868 0.812354 Co\n0.577478 0.463587 0.250239 Co\n0.870578 0.779446 0.312354 Co\n0.536413 0.113891 0.250239 Co\n0.798632 0.551830 0.762254 Co\n0.753198 0.201368 0.762254 Co\n0.886109 0.422522 0.250239 Co\n0.908868 0.129422 0.312354 Co\n0.095110 0.870582 0.209277 P\n0.107495 0.575927 0.359766 P\n0.240365 0.796718 0.861851 P\n0.203282 0.443646 0.861851 P\n0.468432 0.892505 0.359766 P\n0.129418 0.224528 0.209277 P\n0.424073 0.531568 0.359766 P\n0.556354 0.759635 0.861851 P\n0.224528 0.095110 0.709277 P\n0.775472 0.904890 0.209277 P\n0.443646 0.240365 0.361851 P\n0.575927 0.468432 0.859766 P\n0.870582 0.775472 0.709277 P\n0.531568 0.107495 0.859766 P\n0.796718 0.556354 0.361851 P\n0.759635 0.203282 0.361851 P\n0.892505 0.424073 0.859766 P\n0.904890 0.129418 0.709277 P\n0.019148 0.894675 0.307499 O\n0.043275 0.813168 0.042486 O\n0.196280 0.973382 0.168087 O\n0.117801 0.798713 0.321798 O\n0.014189 0.557783 0.249746 O\n0.221012 0.873622 0.756117 O\n0.138703 0.694276 0.897485 O\n0.105051 0.630293 0.526198 O\n0.292423 0.852430 0.030488 O\n0.209512 0.649282 0.263733 O\n0.104732 0.472494 0.401136 O\n0.367761 0.895268 0.401136 O\n0.026618 0.222898 0.168087 O\n0.316056 0.773265 0.761092 O\n0.226735 0.542791 0.761092 O\n0.147570 0.439992 0.030488 O\n0.126378 0.347390 0.756117 O\n0.201287 0.319088 0.321798 O\n0.543594 0.985811 0.249746 O\n0.525243 0.894949 0.526198 O\n0.186832 0.230107 0.042486 O\n0.105325 0.124472 0.307499 O\n0.439771 0.790488 0.263733 O\n0.350718 0.560229 0.263733 O\n0.305724 0.444427 0.897485 O\n0.222898 0.196280 0.668087 O\n0.555573 0.861297 0.897485 O\n0.124472 0.019148 0.807499 O\n0.457209 0.683944 0.761092 O\n0.369707 0.474757 0.526198 O\n0.230107 0.043275 0.542486 O\n0.560008 0.707577 0.030488 O\n0.527506 0.632239 0.401136 O\n0.442217 0.456406 0.249746 O\n0.347390 0.221012 0.256117 O\n0.680912 0.882199 0.321798 O\n0.319088 0.117801 0.821798 O\n0.652610 0.778988 0.756117 O\n0.557783 0.543594 0.749746 O\n0.472494 0.367761 0.901136 O\n0.439992 0.292423 0.530488 O\n0.769893 0.956725 0.042486 O\n0.630293 0.525243 0.026198 O\n0.542791 0.316056 0.261092 O\n0.875528 0.980852 0.307499 O\n0.444427 0.138703 0.397485 O\n0.777102 0.803720 0.168087 O\n0.694276 0.555573 0.397485 O\n0.649282 0.439771 0.763733 O\n0.560229 0.209512 0.763733 O\n0.894675 0.875528 0.807499 O\n0.813168 0.769893 0.542486 O\n0.474757 0.105051 0.026198 O\n0.456406 0.014189 0.749746 O\n0.798713 0.680912 0.821798 O\n0.873622 0.652610 0.256117 O\n0.852430 0.560008 0.530488 O\n0.773265 0.457209 0.261092 O\n0.683944 0.226735 0.261092 O\n0.973382 0.777102 0.668087 O\n0.632239 0.104732 0.901136 O\n0.895268 0.527506 0.901136 O\n0.790488 0.350718 0.763733 O\n0.707577 0.147570 0.530488 O\n0.894949 0.369707 0.026198 O\n0.861297 0.305724 0.397485 O\n0.778988 0.126378 0.256117 O\n0.985811 0.442217 0.749746 O\n0.882199 0.201287 0.821798 O\n0.803720 0.026618 0.668087 O\n0.956725 0.186832 0.542486 O\n0.980852 0.105325 0.807499 O\n",
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"volume": 1531.909491242155,
"volume_molar": 7.321725863365273,
"formula_full": "Li18 Co18 P18 O72",
"formula_reduced": "LiCoPO4",
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"spacegroup": 173
},
{
"id": "mp-1247328",
"created_at": "2022-09-04T14:44:14.490187Z",
"structure_string": "Ni8 Ru2 N8\n1.0\n4.721709 -0.453591 -0.527584\n1.326055 4.528449 0.273338\n0.353465 2.576798 8.595797\nNi Ru N\n8 2 8\ndirect\n0.798982 0.618301 0.201060 Ni\n0.201018 0.381699 0.798940 Ni\n0.706374 0.189620 0.986094 Ni\n0.293626 0.810380 0.013906 Ni\n0.672861 0.540726 0.596721 Ni\n0.327139 0.459274 0.403279 Ni\n0.123796 0.086941 0.590552 Ni\n0.876204 0.913059 0.409448 Ni\n0.656546 0.895578 0.781119 Ru\n0.343454 0.104422 0.218881 Ru\n0.927223 0.763247 0.653778 N\n0.072777 0.236753 0.346222 N\n0.893720 0.803332 0.992267 N\n0.106280 0.196668 0.007733 N\n0.439409 0.599123 0.878041 N\n0.560591 0.400877 0.121959 N\n0.601798 0.708412 0.361037 N\n0.398202 0.291588 0.638963 N\n",
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