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{
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"results": [
{
"id": "mp-640391",
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"structure_string": "Tm10 Ni2 Pb6\n1.0\n4.533653 -7.852517 0.000000\n4.533653 7.852517 0.000000\n0.000000 0.000000 6.653750\nTm Ni Pb\n10 2 6\ndirect\n0.762630 0.762630 0.250000 Tm\n0.000000 0.762630 0.750000 Tm\n0.333333 0.666667 0.500000 Tm\n0.237370 0.000000 0.250000 Tm\n0.237370 0.237370 0.750000 Tm\n0.000000 0.237370 0.250000 Tm\n0.666667 0.333333 0.500000 Tm\n0.762630 0.000000 0.750000 Tm\n0.333333 0.666667 0.000000 Tm\n0.666667 0.333333 0.000000 Tm\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.398987 0.000000 0.750000 Pb\n0.601013 0.000000 0.250000 Pb\n0.398987 0.398987 0.250000 Pb\n0.000000 0.601013 0.250000 Pb\n0.000000 0.398987 0.750000 Pb\n0.601013 0.601013 0.750000 Pb\n",
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{
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"structure_string": "Na4 Zn1 P6 H12 O24\n1.0\n7.356004 0.000000 0.000000\n2.889323 8.852034 0.000000\n2.490455 3.336214 8.592959\nNa Zn P H O\n4 1 6 12 24\ndirect\n0.137762 0.671238 0.088290 Na\n0.862238 0.328762 0.911710 Na\n0.365692 0.283258 0.963660 Na\n0.634308 0.716742 0.036340 Na\n0.000000 0.500000 0.500000 Zn\n0.146270 0.630681 0.709795 P\n0.853730 0.369319 0.290205 P\n0.305577 0.744388 0.371755 P\n0.694423 0.255612 0.628245 P\n0.041964 0.069698 0.236180 P\n0.958036 0.930302 0.763820 P\n0.728889 0.033744 0.011440 H\n0.271111 0.966256 0.988560 H\n0.707409 0.088517 0.148254 H\n0.292591 0.911483 0.851746 H\n0.673694 0.708859 0.396351 H\n0.326306 0.291141 0.603649 H\n0.682573 0.749026 0.539373 H\n0.317427 0.250974 0.460627 H\n0.682699 0.637202 0.753354 H\n0.317301 0.362798 0.246646 H\n0.523570 0.396756 0.165124 H\n0.476430 0.603244 0.834876 H\n0.305285 0.685026 0.557900 O\n0.694715 0.314974 0.442100 O\n0.974913 0.792473 0.692040 O\n0.025087 0.207527 0.307960 O\n0.241207 0.580667 0.848999 O\n0.758793 0.419333 0.151001 O\n0.055449 0.509202 0.702480 O\n0.944551 0.490798 0.297520 O\n0.211047 0.935942 0.331607 O\n0.788953 0.064058 0.668393 O\n0.180012 0.664195 0.340422 O\n0.819988 0.335805 0.659578 O\n0.513494 0.724999 0.298146 O\n0.486506 0.275001 0.701854 O\n0.126010 0.134899 0.066139 O\n0.873990 0.865101 0.933861 O\n0.142854 0.983598 0.717231 O\n0.857146 0.016402 0.282769 O\n0.341721 0.876805 0.951704 O\n0.658279 0.123195 0.048296 O\n0.759298 0.691178 0.471406 O\n0.240702 0.308822 0.528594 O\n0.394118 0.403705 0.145844 O\n0.605882 0.596295 0.854156 O\n",
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"formula_full": "Na4 Zn1 P6 H12 O24",
"formula_reduced": "Na4ZnP6(HO2)12",
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"energy": -295.10644625,
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"updated_at": "2021-11-28T01:35:40.891000Z",
"spacegroup": 2
},
{
"id": "mp-1199137",
"created_at": "2022-09-04T14:42:05.059386Z",
"structure_string": "P4 H24 C8 O6\n1.0\n4.866733 4.389005 0.000000\n-4.866733 4.389005 0.000000\n0.000000 3.593929 12.622846\nP H C O\n4 24 8 6\ndirect\n0.114031 0.838203 0.144577 P\n0.161797 0.885969 0.355423 P\n0.885969 0.161797 0.855423 P\n0.838203 0.114031 0.644577 P\n0.259912 0.544162 0.085764 H\n0.455838 0.740088 0.414236 H\n0.740088 0.455838 0.914236 H\n0.544162 0.259912 0.585764 H\n0.208525 0.734920 0.980653 H\n0.265080 0.791475 0.519347 H\n0.791475 0.265080 0.019347 H\n0.734920 0.208525 0.480653 H\n0.434857 0.785927 0.034962 H\n0.214073 0.565143 0.465038 H\n0.565143 0.214073 0.965038 H\n0.785927 0.434857 0.534962 H\n0.790848 0.694995 0.110899 H\n0.305005 0.209152 0.389101 H\n0.209152 0.305005 0.889101 H\n0.694995 0.790848 0.610899 H\n0.871822 0.518065 0.212529 H\n0.481935 0.128178 0.287471 H\n0.128178 0.481935 0.787471 H\n0.518065 0.871822 0.712529 H\n0.759667 0.743887 0.242837 H\n0.256113 0.240333 0.257163 H\n0.240333 0.256113 0.757163 H\n0.743887 0.759667 0.742837 H\n0.270659 0.712668 0.053590 C\n0.287332 0.729341 0.446410 C\n0.729341 0.287332 0.946410 C\n0.712668 0.270659 0.553590 C\n0.858490 0.682612 0.181977 C\n0.317388 0.141510 0.318023 C\n0.141510 0.317388 0.818023 C\n0.682612 0.858490 0.681977 C\n0.217275 0.782725 0.250000 O\n0.782725 0.217275 0.750000 O\n0.116321 0.067457 0.107910 O\n0.932543 0.883679 0.392090 O\n0.883679 0.932543 0.892090 O\n0.067457 0.116321 0.607910 O\n",
"nsites": 42,
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"elements": [
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"C",
"O"
],
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"density_atomic": 0.07788582326249027,
"volume": 539.2508962568436,
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"formula_full": "P4 H24 C8 O6",
"formula_reduced": "P2H12C4O3",
"formula_anonymous": "A2B3C4D12",
"energy": -235.30346698,
"energy_per_atom": -5.602463499523809,
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"updated_at": "2021-11-28T01:35:35.099000Z",
"spacegroup": 15
},
{
"id": "mp-1243",
"created_at": "2022-09-04T14:42:05.884313Z",
"structure_string": "Ga4 O6\n1.0\n4.770677 -2.529761 0.000000\n4.770677 2.529761 0.000000\n3.429212 0.000000 4.171277\nGa O\n4 6\ndirect\n0.855911 0.855911 0.855911 Ga\n0.644089 0.644089 0.644089 Ga\n0.144089 0.144089 0.144089 Ga\n0.355911 0.355911 0.355911 Ga\n0.446871 0.750000 0.053129 O\n0.053129 0.446871 0.750000 O\n0.750000 0.053129 0.446871 O\n0.553129 0.250000 0.946871 O\n0.250000 0.946871 0.553129 O\n0.946871 0.553129 0.250000 O\n",
"nsites": 10,
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],
"chemical_system": "Ga-O",
"density": 6.182904904604433,
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"volume": 100.68355302562986,
"volume_molar": 6.06330528537267,
"formula_full": "Ga4 O6",
"formula_reduced": "Ga2O3",
"formula_anonymous": "A2B3",
"energy": -64.19218121,
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"spacegroup": 167
},
{
"id": "mp-698222",
"created_at": "2022-09-04T14:42:00.781628Z",
"structure_string": "Cr2 P4 H30 N4 O22\n1.0\n6.123163 6.652087 0.000000\n-6.123163 6.652087 0.000000\n0.000000 2.032747 7.254731\nCr P H N O\n2 4 30 4 22\ndirect\n0.220434 0.220434 0.216720 Cr\n0.779566 0.779566 0.783281 Cr\n0.247146 0.492542 0.854064 P\n0.492542 0.247146 0.854064 P\n0.752854 0.507458 0.145936 P\n0.507458 0.752854 0.145936 P\n0.326446 0.673554 0.000000 H\n0.673554 0.326446 0.000000 H\n0.960945 0.357293 0.330834 H\n0.357293 0.960945 0.330834 H\n0.039055 0.642707 0.669166 H\n0.642707 0.039055 0.669166 H\n0.002494 0.249181 0.514717 H\n0.249181 0.002494 0.514717 H\n0.997506 0.750819 0.485283 H\n0.750819 0.997506 0.485283 H\n0.405017 0.405017 0.290853 H\n0.594983 0.594983 0.709147 H\n0.255227 0.389528 0.456665 H\n0.389528 0.255227 0.456665 H\n0.744773 0.610472 0.543335 H\n0.610472 0.744773 0.543335 H\n0.031873 0.031873 0.186941 H\n0.968127 0.968127 0.813059 H\n0.035090 0.168651 0.003372 H\n0.168651 0.035090 0.003372 H\n0.964910 0.831349 0.996628 H\n0.831349 0.964910 0.996628 H\n0.858802 0.279335 0.767718 H\n0.279335 0.858802 0.767718 H\n0.141198 0.720665 0.232282 H\n0.720665 0.141198 0.232282 H\n0.022444 0.346380 0.739627 H\n0.346380 0.022444 0.739627 H\n0.977556 0.653620 0.260373 H\n0.653620 0.977556 0.260373 H\n0.329921 0.329921 0.372575 N\n0.670079 0.670079 0.627425 N\n0.101035 0.101035 0.085559 N\n0.898965 0.898965 0.914441 N\n0.183587 0.411064 0.049455 O\n0.411064 0.183587 0.049455 O\n0.816413 0.588936 0.950545 O\n0.588936 0.816413 0.950545 O\n0.292382 0.653035 0.859560 O\n0.653035 0.292382 0.859560 O\n0.707618 0.346965 0.140440 O\n0.346965 0.707618 0.140440 O\n0.146961 0.493786 0.714453 O\n0.493786 0.146961 0.714453 O\n0.853039 0.506214 0.285547 O\n0.506214 0.853039 0.285547 O\n0.406514 0.406514 0.779214 O\n0.593486 0.593486 0.220786 O\n0.019646 0.261250 0.376005 O\n0.261250 0.019646 0.376005 O\n0.980354 0.738750 0.623995 O\n0.738750 0.980354 0.623995 O\n0.968268 0.256262 0.733545 O\n0.256262 0.968268 0.733545 O\n0.031732 0.743738 0.266455 O\n0.743738 0.031732 0.266455 O\n",
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"formula_full": "Cr2 P4 H30 N4 O22",
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"spacegroup": 12
},
{
"id": "mp-27907",
"created_at": "2022-09-04T14:41:57.222440Z",
"structure_string": "Sb12 Pb8 S26\n1.0\n3.958408 0.000000 0.000000\n-1.951825 16.910447 0.000000\n-1.969162 -0.576692 17.873647\nSb Pb S\n12 8 26\ndirect\n0.622938 0.754876 0.504344 Sb\n0.795609 0.908729 0.702586 Sb\n0.249679 0.432582 0.053032 Sb\n0.336510 0.362149 0.293542 Sb\n0.248990 0.151031 0.349184 Sb\n0.851139 0.824017 0.893948 Sb\n0.674357 0.668133 0.699372 Sb\n0.157587 0.213590 0.108134 Sb\n0.054843 0.798727 0.305428 Sb\n0.410679 0.282886 0.527736 Sb\n0.081987 0.291750 0.875218 Sb\n0.622945 0.022398 0.187599 Sb\n0.438991 0.779184 0.097026 Pb\n0.239982 0.968426 0.505669 Pb\n0.256775 0.608985 0.897338 Pb\n0.421286 0.121671 0.715251 Pb\n0.072748 0.456133 0.684195 Pb\n0.891163 0.559199 0.215057 Pb\n0.514804 0.074439 0.945107 Pb\n0.976734 0.493812 0.453645 Pb\n0.158353 0.014244 0.290267 S\n0.698675 0.170649 0.217068 S\n0.940237 0.256817 0.617310 S\n0.714875 0.456181 0.963357 S\n0.018536 0.870008 0.167961 S\n0.113271 0.602529 0.616076 S\n0.773299 0.112312 0.433412 S\n0.549933 0.314112 0.786432 S\n0.490390 0.711844 0.260057 S\n0.382945 0.975427 0.785255 S\n0.795382 0.394984 0.189796 S\n0.870311 0.335557 0.400010 S\n0.230406 0.843792 0.601617 S\n0.622694 0.233822 0.009023 S\n0.274579 0.734509 0.800105 S\n0.496735 0.426972 0.561006 S\n0.433026 0.887778 0.975285 S\n0.061362 0.694222 0.422917 S\n0.842298 0.707532 0.972902 S\n0.829573 0.029023 0.626234 S\n0.339556 0.569427 0.101148 S\n0.074925 0.068560 0.077110 S\n0.421244 0.502910 0.333753 S\n0.665139 0.548972 0.776160 S\n0.652806 0.872636 0.425914 S\n0.997704 0.145965 0.844917 S\n",
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"formula_full": "Sb12 Pb8 S26",
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{
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"structure_string": "Zr24 As8\n1.0\n11.058035 0.000000 0.000000\n0.000000 11.058035 0.000000\n0.000000 0.000000 5.495889\nZr As\n24 8\ndirect\n0.894526 0.582751 0.035695 Zr\n0.105474 0.417249 0.035695 Zr\n0.917249 0.394526 0.535695 Zr\n0.082751 0.605474 0.535695 Zr\n0.605474 0.917249 0.464305 Zr\n0.394526 0.082751 0.464305 Zr\n0.582751 0.105474 0.964305 Zr\n0.417249 0.894526 0.964305 Zr\n0.860648 0.026288 0.716911 Zr\n0.139352 0.973712 0.716911 Zr\n0.473712 0.360648 0.216911 Zr\n0.526288 0.639352 0.216911 Zr\n0.639352 0.473712 0.783089 Zr\n0.360648 0.526288 0.783089 Zr\n0.026288 0.139352 0.283089 Zr\n0.973712 0.860648 0.283089 Zr\n0.284765 0.180220 0.988842 Zr\n0.715235 0.819780 0.988842 Zr\n0.319780 0.784765 0.488842 Zr\n0.680220 0.215235 0.488842 Zr\n0.215235 0.319780 0.511158 Zr\n0.784765 0.680220 0.511158 Zr\n0.180220 0.715235 0.011158 Zr\n0.819780 0.284765 0.011158 Zr\n0.793763 0.040743 0.212092 As\n0.206237 0.959257 0.212092 As\n0.459257 0.293763 0.712092 As\n0.540743 0.706237 0.712092 As\n0.706237 0.459257 0.287908 As\n0.293763 0.540743 0.287908 As\n0.040743 0.206237 0.787908 As\n0.959257 0.793763 0.787908 As\n",
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{
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