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{
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{
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"structure_string": "Nd2 Al1 Ni2\n1.0\n-2.115015 2.755947 4.341124\n2.115015 -2.755947 4.341124\n2.115015 2.755947 -4.341124\nNd Al Ni\n2 1 2\ndirect\n0.704813 0.204813 0.500000 Nd\n0.295187 0.795187 0.500000 Nd\n0.000000 0.000000 0.000000 Al\n0.732673 0.500000 0.232673 Ni\n0.267327 0.500000 0.767327 Ni\n",
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{
"id": "mp-1206786",
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{
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"structure_string": "Hf4 Si4 W4\n1.0\n3.527045 0.000000 0.000000\n0.000000 6.944842 0.000000\n0.000000 0.000000 8.195643\nHf Si W\n4 4 4\ndirect\n0.250000 0.541793 0.167454 Hf\n0.250000 0.041793 0.332546 Hf\n0.750000 0.458207 0.832546 Hf\n0.750000 0.958207 0.667454 Hf\n0.250000 0.756132 0.861668 Si\n0.250000 0.256132 0.638332 Si\n0.750000 0.243868 0.138332 Si\n0.750000 0.743868 0.361668 Si\n0.250000 0.633928 0.562048 W\n0.250000 0.133928 0.937952 W\n0.750000 0.366072 0.437952 W\n0.750000 0.866072 0.062048 W\n",
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{
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{
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"structure_string": "Fe2 P4 W2\n1.0\n3.259530 0.000000 0.000000\n0.000000 5.410558 0.000000\n0.000000 0.000000 5.991416\nFe P W\n2 4 2\ndirect\n0.500000 0.496256 0.056776 Fe\n0.500000 0.996256 0.943224 Fe\n0.500000 0.319516 0.707872 P\n0.500000 0.819516 0.292128 P\n0.000000 0.686339 0.847581 P\n0.000000 0.186339 0.152419 P\n0.000000 0.497890 0.451053 W\n0.000000 0.997890 0.548947 W\n",
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{
"id": "mp-849998",
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"structure_string": "Li6 V6 P16 O58\n1.0\n4.903233 8.464578 0.000000\n-4.903233 8.464578 0.000000\n0.000000 0.184641 14.305505\nLi V P O\n6 6 16 58\ndirect\n0.308370 0.919115 0.438920 Li\n0.919115 0.308370 0.938920 Li\n0.084327 0.694882 0.057943 Li\n0.226252 0.681761 0.557724 Li\n0.694882 0.084327 0.557944 Li\n0.681761 0.226252 0.057724 Li\n0.569129 0.434867 0.254098 V\n0.429632 0.005722 0.241580 V\n0.005722 0.429632 0.741580 V\n0.997002 0.566052 0.255217 V\n0.566052 0.997002 0.755217 V\n0.434867 0.569129 0.754098 V\n0.316991 0.769445 0.160094 P\n0.319964 0.912556 0.658015 P\n0.769445 0.316991 0.660094 P\n0.659619 0.673074 0.369204 P\n0.673074 0.659619 0.869204 P\n0.912556 0.319964 0.158015 P\n0.084768 0.225771 0.339637 P\n0.773676 0.912613 0.162641 P\n0.225771 0.084768 0.839637 P\n0.912613 0.773676 0.662641 P\n0.085358 0.677794 0.842082 P\n0.333300 0.341533 0.130546 P\n0.341533 0.333300 0.630546 P\n0.230440 0.680846 0.341022 P\n0.677794 0.085358 0.342082 P\n0.680846 0.230440 0.841022 P\n0.240533 0.752757 0.430588 O\n0.339981 0.744207 0.666188 O\n0.206118 0.007785 0.743753 O\n0.232515 0.998546 0.925173 O\n0.476533 0.616560 0.177400 O\n0.345775 0.912038 0.164977 O\n0.523041 0.660323 0.824072 O\n0.616560 0.476533 0.677400 O\n0.752757 0.240533 0.930588 O\n0.744207 0.339981 0.166188 O\n0.511441 0.821147 0.328615 O\n0.660323 0.523041 0.324072 O\n0.479392 0.904113 0.681318 O\n0.659326 0.665716 0.472454 O\n0.665716 0.659326 0.972454 O\n0.618631 0.904463 0.176282 O\n0.821147 0.511441 0.828615 O\n0.667992 0.812082 0.825186 O\n0.912038 0.345775 0.664977 O\n0.007785 0.206118 0.243753 O\n0.984395 0.255589 0.066029 O\n0.998546 0.232515 0.425173 O\n0.904113 0.479392 0.181318 O\n0.812082 0.667992 0.325186 O\n0.743027 0.916565 0.662155 O\n0.082120 0.255948 0.833275 O\n0.904463 0.618631 0.676282 O\n0.255589 0.984395 0.566029 O\n0.742158 0.015081 0.434092 O\n0.093794 0.381414 0.321052 O\n0.916565 0.743027 0.162155 O\n0.796443 0.984212 0.258950 O\n0.255948 0.082120 0.333275 O\n0.189256 0.333608 0.674487 O\n0.093082 0.519565 0.818562 O\n0.015081 0.742158 0.934092 O\n0.009222 0.766559 0.580607 O\n0.984212 0.796443 0.758950 O\n0.086313 0.656929 0.333026 O\n0.333608 0.189256 0.174487 O\n0.381414 0.093794 0.821052 O\n0.182429 0.487814 0.171815 O\n0.336059 0.337096 0.526693 O\n0.337096 0.336059 0.026693 O\n0.519565 0.093082 0.318562 O\n0.337219 0.484032 0.670424 O\n0.487814 0.182429 0.671815 O\n0.254152 0.653805 0.827370 O\n0.214419 0.794558 0.255746 O\n0.229499 0.764686 0.078317 O\n0.381988 0.519801 0.323091 O\n0.484032 0.337219 0.170424 O\n0.656929 0.086313 0.833026 O\n0.519801 0.381988 0.823091 O\n0.766559 0.009222 0.080607 O\n0.653805 0.254152 0.327370 O\n0.764686 0.229499 0.578317 O\n0.794558 0.214419 0.755746 O\n",
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{
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"structure_string": "Dy10 Si6 C2\n1.0\n8.464290 0.000000 0.000000\n-4.232145 7.330290 0.000000\n0.000000 0.000000 6.382430\nDy Si C\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Dy\n0.333333 0.666667 0.000000 Dy\n0.333333 0.666667 0.500000 Dy\n0.666667 0.333333 0.500000 Dy\n0.776003 0.776003 0.750000 Dy\n0.223997 0.000000 0.750000 Dy\n0.000000 0.223997 0.750000 Dy\n0.223997 0.223997 0.250000 Dy\n0.776003 0.000000 0.250000 Dy\n0.000000 0.776003 0.250000 Dy\n0.407167 0.407167 0.750000 Si\n0.592833 0.000000 0.750000 Si\n0.000000 0.592833 0.750000 Si\n0.592833 0.592833 0.250000 Si\n0.407167 0.000000 0.250000 Si\n0.000000 0.407167 0.250000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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{
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"created_at": "2022-09-04T14:42:47.301753Z",
"structure_string": "Ca2 Ge4 W2 O12\n1.0\n4.339853 7.130919 0.000000\n-4.339853 7.130919 0.000000\n0.000000 0.888330 5.300990\nCa Ge W O\n2 4 2 12\ndirect\n0.652785 0.347215 0.250000 Ca\n0.347215 0.652785 0.750000 Ca\n0.578617 0.788288 0.214578 Ge\n0.211712 0.421383 0.285422 Ge\n0.421383 0.211712 0.785422 Ge\n0.788288 0.578617 0.714578 Ge\n0.091466 0.908534 0.250000 W\n0.908534 0.091466 0.750000 W\n0.637417 0.585268 0.473661 O\n0.414732 0.362583 0.026339 O\n0.362583 0.414732 0.526339 O\n0.585268 0.637417 0.973661 O\n0.853426 0.321698 0.833774 O\n0.678302 0.146574 0.666226 O\n0.146574 0.678302 0.166226 O\n0.321698 0.853426 0.333774 O\n0.847808 0.019438 0.101981 O\n0.980562 0.152192 0.398019 O\n0.152192 0.980562 0.898019 O\n0.019438 0.847808 0.601981 O\n",
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"elements": [
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"W",
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],
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"density": 4.7087547135474495,
"density_atomic": 0.06095684664109396,
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"formula_full": "Ca2 Ge4 W2 O12",
"formula_reduced": "CaGe2WO6",
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"updated_at": "2021-11-28T01:35:55.301000Z",
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},
{
"id": "mp-1047958",
"created_at": "2022-09-04T14:42:47.306115Z",
"structure_string": "Ba4 Ca4 W4 F28\n1.0\n10.661161 0.000000 0.000000\n0.000000 5.977312 0.000000\n0.000000 0.240043 10.267787\nBa Ca W F\n4 4 4 28\ndirect\n0.336560 0.730190 0.500532 Ba\n0.836560 0.269810 0.999468 Ba\n0.663440 0.269810 0.499468 Ba\n0.163440 0.730190 0.000532 Ba\n0.406414 0.303860 0.818917 Ca\n0.906414 0.696140 0.681083 Ca\n0.093586 0.303860 0.318917 Ca\n0.593586 0.696140 0.181083 Ca\n0.620575 0.810500 0.809977 W\n0.379425 0.189500 0.190023 W\n0.879425 0.810500 0.309977 W\n0.120575 0.189500 0.690023 W\n0.424510 0.880063 0.107278 F\n0.044172 0.649380 0.375939 F\n0.707938 0.518138 0.734891 F\n0.292062 0.481862 0.265109 F\n0.463554 0.070728 0.365319 F\n0.794332 0.710031 0.489156 F\n0.782440 0.988857 0.744745 F\n0.963554 0.929272 0.134681 F\n0.455828 0.649380 0.875939 F\n0.207938 0.481862 0.765109 F\n0.075490 0.880063 0.607278 F\n0.575490 0.119937 0.892722 F\n0.282440 0.011143 0.755255 F\n0.960017 0.587177 0.878965 F\n0.536446 0.929272 0.634681 F\n0.036446 0.070728 0.865319 F\n0.217560 0.011143 0.255255 F\n0.924510 0.119937 0.392722 F\n0.460017 0.412823 0.621035 F\n0.955828 0.350620 0.624061 F\n0.039983 0.412823 0.121035 F\n0.717560 0.988857 0.244745 F\n0.539983 0.587177 0.378965 F\n0.294332 0.289969 0.010844 F\n0.205668 0.289969 0.510844 F\n0.705668 0.710031 0.989156 F\n0.544172 0.350620 0.124061 F\n0.792062 0.518138 0.234891 F\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ba-Ca-F-W",
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"density_atomic": 0.06113257834133183,
"volume": 654.3156052843258,
"volume_molar": 9.850951691217025,
"formula_full": "Ba4 Ca4 W4 F28",
"formula_reduced": "BaCaWF7",
"formula_anonymous": "ABCD7",
"energy": -261.81927259,
"energy_per_atom": -6.5454818147500005,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -231.13127259000004,
"band_gap": 3.9033,
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"updated_at": "2021-11-28T01:35:54.649000Z",
"spacegroup": 14
},
{
"id": "mp-1175727",
"created_at": "2022-09-04T14:42:47.311863Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.904194 0.000000 0.000000\n1.458210 6.285226 0.000000\n1.903408 0.117574 7.605686\nLi Mn Co O\n9 2 5 16\ndirect\n0.063382 0.120183 0.627843 Li\n0.802074 0.628554 0.118896 Li\n0.562024 0.120197 0.628100 Li\n0.934328 0.881014 0.373200 Li\n0.684099 0.369808 0.881355 Li\n0.440542 0.878646 0.371419 Li\n0.321296 0.629105 0.118682 Li\n0.192360 0.371213 0.880391 Li\n0.499693 0.000343 0.999721 Li\n0.999821 0.000757 0.000082 Mn\n0.250202 0.499175 0.499987 Mn\n0.750711 0.500718 0.500340 Co\n0.617329 0.249096 0.242852 Co\n0.381882 0.752830 0.757398 Co\n0.128800 0.248628 0.247275 Co\n0.874067 0.749415 0.753639 Co\n0.271292 0.046285 0.814508 O\n0.042662 0.543671 0.334547 O\n0.804166 0.040593 0.824149 O\n0.148474 0.792265 0.568715 O\n0.891441 0.296905 0.064410 O\n0.646552 0.791277 0.566969 O\n0.521670 0.548381 0.317393 O\n0.387755 0.308857 0.077275 O\n0.851998 0.212720 0.429861 O\n0.609360 0.688007 0.919713 O\n0.355551 0.202736 0.434771 O\n0.728456 0.954390 0.185966 O\n0.458322 0.455880 0.667542 O\n0.193141 0.959855 0.175171 O\n0.107362 0.705542 0.937384 O\n0.979193 0.452954 0.680446 O\n",
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.25371477420515,
"density_atomic": 0.11337833350368677,
"volume": 282.2408745226392,
"volume_molar": 5.311544608127598,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.14440885,
"energy_per_atom": -6.5357627765625,
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"energy_uncorrected": -186.62640885,
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"updated_at": "2021-11-28T01:35:54.962000Z",
"spacegroup": 1
}
]
}