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{
"id": "mp-1100856",
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"structure_string": "Yb16 Ti8 O40\n1.0\n3.656122 6.439722 0.000000\n-3.656122 6.439722 0.000000\n0.000000 1.276872 18.032486\nYb Ti O\n16 8 40\ndirect\n0.983338 0.983338 0.001798 Yb\n0.141614 0.141614 0.169664 Yb\n0.994389 0.483162 0.989207 Yb\n0.357699 0.357699 0.340246 Yb\n0.658929 0.144626 0.166469 Yb\n0.144626 0.658929 0.166469 Yb\n0.524766 0.524766 0.504392 Yb\n0.317787 0.878088 0.340398 Yb\n0.037771 0.515713 0.504411 Yb\n0.483162 0.994389 0.989207 Yb\n0.515713 0.037771 0.504411 Yb\n0.157828 0.686285 0.673810 Yb\n0.686285 0.157828 0.673810 Yb\n0.306692 0.821964 0.838924 Yb\n0.878088 0.317787 0.340398 Yb\n0.821964 0.306692 0.838924 Yb\n0.490078 0.490078 0.977641 Ti\n0.698862 0.698862 0.655764 Ti\n0.666845 0.666845 0.168314 Ti\n0.847010 0.847010 0.820771 Ti\n0.775710 0.775710 0.326587 Ti\n0.048194 0.048194 0.539166 Ti\n0.202391 0.202391 0.667951 Ti\n0.324105 0.324105 0.816014 Ti\n0.298640 0.298640 0.230052 O\n0.600528 0.209014 0.030502 O\n0.781994 0.386669 0.196684 O\n0.209014 0.600528 0.030502 O\n0.045111 0.449279 0.112018 O\n0.628594 0.628594 0.326113 O\n0.985086 0.542676 0.376374 O\n0.684978 0.684978 0.555086 O\n0.386669 0.781994 0.196684 O\n0.697755 0.697755 0.065721 O\n0.449279 0.045111 0.112018 O\n0.162205 0.716272 0.294852 O\n0.149918 0.741993 0.548450 O\n0.792754 0.792754 0.219162 O\n0.542676 0.985086 0.376374 O\n0.962443 0.962443 0.876349 O\n0.045611 0.045611 0.652448 O\n0.278467 0.878143 0.464631 O\n0.472988 0.678044 0.713639 O\n0.716272 0.162205 0.294852 O\n0.990150 0.990150 0.121924 O\n0.741993 0.149918 0.548450 O\n0.954538 0.954538 0.322196 O\n0.622497 0.825871 0.875118 O\n0.492455 0.000834 0.640161 O\n0.878143 0.278467 0.464631 O\n0.170355 0.170355 0.774101 O\n0.191358 0.191358 0.552987 O\n0.678044 0.472988 0.713639 O\n0.246052 0.246052 0.906657 O\n0.624462 0.146852 0.800747 O\n0.000834 0.492455 0.640161 O\n0.825871 0.622497 0.875118 O\n0.374366 0.374366 0.455966 O\n0.345492 0.345492 0.701198 O\n0.794448 0.345303 0.968936 O\n0.146852 0.624462 0.800747 O\n0.468886 0.468886 0.880355 O\n0.345303 0.794448 0.968936 O\n0.819738 0.819738 0.717376 O\n",
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"formula_full": "Yb16 Ti8 O40",
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"updated_at": "2021-11-28T01:38:17.342000Z",
"spacegroup": 8
},
{
"id": "mp-675479",
"created_at": "2022-09-04T14:47:46.576387Z",
"structure_string": "Pu2 Pa2 O8\n1.0\n-2.725374 2.725374 5.427958\n2.725374 -2.725374 5.427958\n2.725374 2.725374 -5.427958\nPu Pa O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Pu\n0.750000 0.250000 0.500000 Pu\n0.500000 0.500000 0.000000 Pa\n0.250000 0.750000 0.500000 Pa\n0.612764 0.125000 0.987764 O\n0.875000 0.387236 0.012236 O\n0.375000 0.387236 0.512236 O\n0.137236 0.625000 0.012236 O\n0.375000 0.862764 0.987764 O\n0.875000 0.862764 0.487764 O\n0.137236 0.125000 0.512236 O\n0.612764 0.625000 0.487764 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "O-Pa-Pu",
"density": 11.100592163090754,
"density_atomic": 0.07441021498173407,
"volume": 161.26818075912982,
"volume_molar": 8.093164038671697,
"formula_full": "Pu2 Pa2 O8",
"formula_reduced": "PuPaO4",
"formula_anonymous": "ABC4",
"energy": -134.83015637,
"energy_per_atom": -11.235846364166667,
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"spacegroup": 141
},
{
"id": "mp-1187413",
"created_at": "2022-09-04T14:47:59.645348Z",
"structure_string": "Th2 Ag6\n1.0\n3.281415 -5.683578 0.000000\n3.281415 5.683578 0.000000\n0.000000 0.000000 4.876809\nTh Ag\n2 6\ndirect\n0.333333 0.666667 0.750000 Th\n0.666667 0.333333 0.250000 Th\n0.151162 0.302324 0.250000 Ag\n0.697676 0.848838 0.250000 Ag\n0.151162 0.848838 0.250000 Ag\n0.848838 0.697676 0.750000 Ag\n0.302324 0.151162 0.750000 Ag\n0.848838 0.151162 0.750000 Ag\n",
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"elements": [
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],
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"volume": 181.90671284735868,
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"formula_full": "Th2 Ag6",
"formula_reduced": "ThAg3",
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"energy": -32.26467004,
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{
"id": "mp-556903",
"created_at": "2022-09-04T14:47:46.568868Z",
"structure_string": "Hg2 Sb8 C4 O4 F44\n1.0\n14.317702 0.000000 0.000000\n0.000000 7.775144 0.000000\n0.000000 4.177168 9.328469\nHg Sb C O F\n2 8 4 4 44\ndirect\n0.000000 0.500000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.582695 0.782187 0.748631 Sb\n0.273447 0.693560 0.132927 Sb\n0.917305 0.782187 0.248631 Sb\n0.226553 0.693560 0.632927 Sb\n0.726553 0.306440 0.867073 Sb\n0.082695 0.217813 0.751369 Sb\n0.417305 0.217813 0.251369 Sb\n0.773447 0.306440 0.367073 Sb\n0.060760 0.304653 0.191276 C\n0.439240 0.304653 0.691276 C\n0.939240 0.695347 0.808724 C\n0.560760 0.695347 0.308724 C\n0.097907 0.205784 0.291107 O\n0.597907 0.794216 0.208893 O\n0.902093 0.794216 0.708893 O\n0.402093 0.205784 0.791107 O\n0.565826 0.806410 0.923851 F\n0.335063 0.820416 0.956311 F\n0.397605 0.280974 0.414258 F\n0.934174 0.806410 0.423851 F\n0.602395 0.719026 0.585742 F\n0.154937 0.461358 0.630425 F\n0.897605 0.719026 0.085742 F\n0.475457 0.624432 0.782780 F\n0.223963 0.520035 0.309450 F\n0.845063 0.538642 0.369575 F\n0.792356 0.094098 0.871963 F\n0.298537 0.102560 0.283485 F\n0.292356 0.905902 0.628037 F\n0.164937 0.820416 0.456311 F\n0.881128 0.274367 0.266741 F\n0.975457 0.375568 0.717220 F\n0.618872 0.274367 0.766741 F\n0.524543 0.375568 0.217220 F\n0.434174 0.193590 0.076149 F\n0.835063 0.179584 0.543689 F\n0.723963 0.479965 0.190550 F\n0.345063 0.461358 0.130425 F\n0.325796 0.618227 0.539083 F\n0.201463 0.102560 0.783485 F\n0.381128 0.725633 0.233259 F\n0.102395 0.280974 0.914258 F\n0.981258 0.010885 0.139563 F\n0.776037 0.479965 0.690550 F\n0.481258 0.989115 0.360437 F\n0.118872 0.725633 0.733259 F\n0.674204 0.381773 0.460917 F\n0.701463 0.897440 0.716515 F\n0.664937 0.179584 0.043689 F\n0.207644 0.905902 0.128037 F\n0.825796 0.381773 0.960917 F\n0.798537 0.897440 0.216515 F\n0.065826 0.193590 0.576149 F\n0.654937 0.538642 0.869575 F\n0.024543 0.624432 0.282780 F\n0.018742 0.989115 0.860437 F\n0.707644 0.094098 0.371963 F\n0.276037 0.520035 0.809450 F\n0.518742 0.010885 0.639563 F\n0.174204 0.618227 0.039083 F\n",
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"elements": [
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],
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"density_atomic": 0.05970346771341638,
"volume": 1038.4656431952537,
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"formula_full": "Hg2 Sb8 C4 O4 F44",
"formula_reduced": "HgSb4C2(OF11)2",
"formula_anonymous": "AB2C2D4E22",
"energy": -318.56330753000003,
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"spacegroup": 14
},
{
"id": "mp-759046",
"created_at": "2022-09-04T14:47:46.570588Z",
"structure_string": "Li4 Fe4 P16 O48\n1.0\n8.120309 0.000000 0.000000\n0.000000 9.519738 0.000000\n0.000000 0.000000 13.040887\nLi Fe P O\n4 4 16 48\ndirect\n0.578977 0.250000 0.000000 Li\n0.421023 0.750000 0.000000 Li\n0.078977 0.250000 0.500000 Li\n0.921023 0.750000 0.500000 Li\n0.019216 0.750000 0.000000 Fe\n0.980784 0.250000 0.000000 Fe\n0.480784 0.250000 0.500000 Fe\n0.519216 0.750000 0.500000 Fe\n0.170401 0.496016 0.137033 P\n0.829599 0.996016 0.137033 P\n0.452900 0.000402 0.146541 P\n0.547100 0.500402 0.146541 P\n0.047100 0.500402 0.353459 P\n0.952900 0.000402 0.353459 P\n0.329599 0.996016 0.362967 P\n0.670401 0.496016 0.362967 P\n0.329599 0.503984 0.637033 P\n0.670401 0.003984 0.637033 P\n0.047100 0.999598 0.646541 P\n0.952900 0.499598 0.646541 P\n0.452900 0.499598 0.853459 P\n0.547100 0.999598 0.853459 P\n0.170401 0.003984 0.862967 P\n0.829599 0.503984 0.862967 P\n0.161854 0.615890 0.059367 O\n0.838146 0.115890 0.059367 O\n0.560004 0.623623 0.077946 O\n0.439996 0.123623 0.077946 O\n0.910205 0.860559 0.099225 O\n0.089795 0.360559 0.099225 O\n0.639526 0.367916 0.130107 O\n0.360474 0.867916 0.130107 O\n0.350619 0.459901 0.166299 O\n0.649381 0.959901 0.166299 O\n0.082030 0.556077 0.234733 O\n0.917970 0.056077 0.234733 O\n0.417970 0.056077 0.265267 O\n0.582030 0.556077 0.265267 O\n0.149381 0.959901 0.333701 O\n0.850619 0.459901 0.333701 O\n0.139526 0.367916 0.369893 O\n0.860474 0.867916 0.369893 O\n0.589795 0.360559 0.400775 O\n0.410205 0.860559 0.400775 O\n0.060004 0.623623 0.422054 O\n0.939996 0.123623 0.422054 O\n0.661854 0.615890 0.440633 O\n0.338146 0.115890 0.440633 O\n0.338146 0.384110 0.559367 O\n0.661854 0.884110 0.559367 O\n0.060004 0.876377 0.577946 O\n0.939996 0.376377 0.577946 O\n0.410205 0.639441 0.599225 O\n0.589795 0.139441 0.599225 O\n0.139526 0.132084 0.630107 O\n0.860474 0.632084 0.630107 O\n0.149381 0.540099 0.666299 O\n0.850619 0.040099 0.666299 O\n0.417970 0.443923 0.734733 O\n0.582030 0.943923 0.734733 O\n0.082030 0.943923 0.765267 O\n0.917970 0.443923 0.765267 O\n0.350619 0.040099 0.833701 O\n0.649381 0.540099 0.833701 O\n0.360474 0.632084 0.869893 O\n0.639526 0.132084 0.869893 O\n0.089795 0.139441 0.900775 O\n0.910205 0.639441 0.900775 O\n0.439996 0.376377 0.922054 O\n0.560004 0.876377 0.922054 O\n0.161854 0.884110 0.940633 O\n0.838146 0.384110 0.940633 O\n",
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"volume": 1008.102480584867,
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"formula_full": "Li4 Fe4 P16 O48",
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"spacegroup": 60
},
{
"id": "mp-758188",
"created_at": "2022-09-04T14:47:46.573881Z",
"structure_string": "Li8 Cr4 Si4 O16\n1.0\n5.013185 0.000000 0.000000\n0.000000 6.577247 0.000000\n0.000000 0.000000 10.544882\nLi Cr Si O\n8 4 4 16\ndirect\n0.182085 0.501968 0.589629 Li\n0.317915 0.501968 0.089629 Li\n0.317915 0.998032 0.089629 Li\n0.182085 0.998032 0.589629 Li\n0.682085 0.001968 0.910371 Li\n0.817915 0.001968 0.410371 Li\n0.817915 0.498032 0.410371 Li\n0.682085 0.498032 0.910371 Li\n0.192734 0.750000 0.851384 Cr\n0.307266 0.750000 0.351384 Cr\n0.692734 0.250000 0.648616 Cr\n0.807266 0.250000 0.148616 Cr\n0.669168 0.750000 0.667627 Si\n0.830832 0.750000 0.167627 Si\n0.330832 0.250000 0.332373 Si\n0.169168 0.250000 0.832373 Si\n0.781037 0.542502 0.596822 O\n0.718963 0.542502 0.096822 O\n0.341023 0.750000 0.659862 O\n0.737919 0.750000 0.318698 O\n0.762081 0.750000 0.818698 O\n0.158977 0.750000 0.159862 O\n0.718963 0.957498 0.096822 O\n0.781037 0.957498 0.596822 O\n0.218963 0.042502 0.403178 O\n0.281037 0.042502 0.903178 O\n0.658977 0.250000 0.340138 O\n0.841023 0.250000 0.840138 O\n0.262081 0.250000 0.681302 O\n0.237919 0.250000 0.181302 O\n0.218963 0.457498 0.403178 O\n0.281037 0.457498 0.903178 O\n",
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"formula_full": "Li8 Cr4 Si4 O16",
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{
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"created_at": "2022-09-04T14:47:46.582749Z",
"structure_string": "Ce8 Mg4\n1.0\n3.239146 0.000000 0.000000\n0.000000 17.740525 0.000000\n0.000000 0.000000 5.664767\nCe Mg\n8 4\ndirect\n0.000000 0.565455 0.250000 Ce\n0.500000 0.722615 0.250000 Ce\n0.000000 0.777385 0.750000 Ce\n0.500000 0.934545 0.750000 Ce\n0.500000 0.065455 0.250000 Ce\n0.000000 0.222615 0.250000 Ce\n0.500000 0.277385 0.750000 Ce\n0.000000 0.434545 0.750000 Ce\n0.000000 0.887437 0.250000 Mg\n0.500000 0.612563 0.750000 Mg\n0.500000 0.387437 0.250000 Mg\n0.000000 0.112563 0.750000 Mg\n",
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{
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