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{
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{
"id": "mp-42805",
"created_at": "2022-09-04T14:42:23.759377Z",
"structure_string": "K1 Cu2 H20 N3 Cl8 O4\n1.0\n7.680435 0.000000 0.000000\n0.000000 7.680435 0.000000\n0.000000 0.000000 8.007301\nK Cu H N Cl O\n1 2 20 3 8 4\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.250989 Cu\n0.500000 0.000000 0.749011 Cu\n0.571675 0.415721 0.074564 H\n0.571961 0.416121 0.425462 H\n0.583879 0.571961 0.574538 H\n0.584279 0.571675 0.925436 H\n0.573844 0.074658 0.066468 H\n0.573555 0.075008 0.431300 H\n0.925342 0.573844 0.933532 H\n0.924992 0.573555 0.568700 H\n0.916288 0.072261 0.074366 H\n0.927739 0.916288 0.925634 H\n0.072261 0.083712 0.925634 H\n0.083712 0.927739 0.074366 H\n0.074658 0.426156 0.933532 H\n0.075008 0.426445 0.568700 H\n0.426156 0.925342 0.066468 H\n0.426445 0.924992 0.431300 H\n0.415721 0.428325 0.925436 H\n0.416121 0.428039 0.574538 H\n0.428325 0.584279 0.074564 H\n0.428039 0.583879 0.425462 H\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n0.713484 0.217751 0.247840 Cl\n0.714370 0.203790 0.746049 Cl\n0.796210 0.714370 0.253951 Cl\n0.782249 0.713484 0.752160 Cl\n0.217751 0.286516 0.752160 Cl\n0.203790 0.285630 0.253951 Cl\n0.285630 0.796210 0.746049 Cl\n0.286516 0.782249 0.247840 Cl\n0.500000 0.000000 0.503334 O\n0.000000 0.500000 0.005552 O\n0.000000 0.500000 0.496666 O\n0.500000 0.000000 0.994448 O\n",
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],
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"volume": 472.34333359994315,
"volume_molar": 7.485573794701303,
"formula_full": "K1 Cu2 H20 N3 Cl8 O4",
"formula_reduced": "KCu2H20N3(Cl2O)4",
"formula_anonymous": "AB2C3D4E8F20",
"energy": -175.33443429,
"energy_per_atom": -4.614064060263158,
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"updated_at": "2021-11-28T01:35:44.916000Z",
"spacegroup": 81
},
{
"id": "mp-1204585",
"created_at": "2022-09-04T14:42:23.649498Z",
"structure_string": "Ba8 Na2 Al4 B16 Cl6 O36\n1.0\n12.226555 0.000000 0.000000\n0.000000 12.226555 0.000000\n0.000000 0.000000 6.921825\nBa Na Al B Cl O\n8 2 4 16 6 36\ndirect\n0.482940 0.777909 0.721313 Ba\n0.517060 0.222091 0.721313 Ba\n0.017060 0.277909 0.221313 Ba\n0.982940 0.722091 0.221313 Ba\n0.222091 0.517060 0.721313 Ba\n0.777909 0.482940 0.721313 Ba\n0.277909 0.017060 0.221313 Ba\n0.722091 0.982940 0.221313 Ba\n0.500000 0.500000 0.393895 Na\n0.000000 0.000000 0.893895 Na\n0.797455 0.797455 0.713643 Al\n0.202545 0.202545 0.713643 Al\n0.702545 0.297455 0.213643 Al\n0.297455 0.702545 0.213643 Al\n0.732930 0.732930 0.086659 B\n0.267070 0.267070 0.086659 B\n0.767070 0.232930 0.586659 B\n0.232930 0.767070 0.586659 B\n0.684437 0.684437 0.417852 B\n0.315563 0.315563 0.417852 B\n0.815563 0.184437 0.917852 B\n0.184437 0.815563 0.917852 B\n0.034300 0.766461 0.682311 B\n0.965700 0.233539 0.682311 B\n0.465700 0.266461 0.182311 B\n0.534300 0.733539 0.182311 B\n0.233539 0.965700 0.682311 B\n0.766461 0.034300 0.682311 B\n0.266461 0.465700 0.182311 B\n0.733539 0.534300 0.182311 B\n0.500000 0.500000 0.781185 Cl\n0.000000 0.000000 0.281185 Cl\n0.500000 0.000000 0.948928 Cl\n0.000000 0.500000 0.448928 Cl\n0.000000 0.500000 0.948928 Cl\n0.500000 0.000000 0.448928 Cl\n0.614287 0.756467 0.046594 O\n0.385713 0.243533 0.046594 O\n0.885713 0.256467 0.546594 O\n0.114287 0.743533 0.546594 O\n0.243533 0.385713 0.046594 O\n0.756467 0.614287 0.046594 O\n0.256467 0.885713 0.546594 O\n0.743533 0.114287 0.546594 O\n0.563525 0.701972 0.368671 O\n0.436475 0.298028 0.368671 O\n0.936475 0.201972 0.868671 O\n0.063525 0.798028 0.868671 O\n0.298028 0.436475 0.368671 O\n0.701972 0.563525 0.368671 O\n0.201972 0.936475 0.868671 O\n0.798028 0.063525 0.868671 O\n0.801841 0.801841 0.969987 O\n0.198159 0.198159 0.969987 O\n0.698159 0.301841 0.469987 O\n0.301841 0.698159 0.469987 O\n0.701623 0.701623 0.621500 O\n0.298377 0.298377 0.621500 O\n0.798377 0.201623 0.121500 O\n0.201623 0.798377 0.121500 O\n0.753679 0.753679 0.294581 O\n0.246321 0.246321 0.294581 O\n0.746321 0.253679 0.794581 O\n0.253679 0.746321 0.794581 O\n0.928213 0.760998 0.624425 O\n0.071787 0.239002 0.624425 O\n0.571787 0.260998 0.124425 O\n0.428213 0.739002 0.124425 O\n0.239002 0.071787 0.624425 O\n0.760998 0.928213 0.624425 O\n0.260998 0.571787 0.124425 O\n0.739002 0.428213 0.124425 O\n",
"nsites": 72,
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"elements": [
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],
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"density": 3.5533334032146042,
"density_atomic": 0.06958308342387835,
"volume": 1034.7342551838146,
"volume_molar": 8.654604630431516,
"formula_full": "Ba8 Na2 Al4 B16 Cl6 O36",
"formula_reduced": "Ba4NaAl2B8(ClO6)3",
"formula_anonymous": "AB2C3D4E8F18",
"energy": -550.9866991700001,
"energy_per_atom": -7.652593044027778,
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"total_magnetization": 2.9e-06,
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"updated_at": "2021-11-28T01:35:45.247000Z",
"spacegroup": 102
},
{
"id": "mp-1235002",
"created_at": "2022-09-04T14:42:41.859608Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.385826 0.489501 -0.425735\n-1.152985 7.121857 -2.381535\n1.328416 0.578979 9.933762\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.168911 0.749901 0.025860 Sr\n0.787526 0.211141 0.972886 Sr\n0.216869 0.822547 0.397182 Mg\n0.164490 0.383266 0.654882 Zn\n0.789226 0.556154 0.319007 Zn\n0.735827 0.896593 0.614003 Sn\n0.518986 0.361400 0.458154 Sn\n0.300247 0.406244 0.200739 P\n0.683658 0.586085 0.791462 P\n0.721369 0.956483 0.265056 P\n0.263549 0.029616 0.746709 P\n0.818213 0.558526 0.913326 O\n0.563098 0.468895 0.155405 O\n0.713618 0.793377 0.789532 O\n0.059686 0.161371 0.730852 O\n0.400479 0.544082 0.803200 O\n0.284106 0.872798 0.602545 O\n0.735271 0.118954 0.400510 O\n0.195704 0.965406 0.874388 O\n0.324986 0.232494 0.249455 O\n0.807477 0.999257 0.129914 O\n0.130190 0.393984 0.082149 O\n0.186160 0.554696 0.332461 O\n0.808032 0.463625 0.652308 O\n0.458518 0.867946 0.259453 O\n0.909740 0.811744 0.287838 O\n0.527873 0.122304 0.753224 O\n",
"nsites": 27,
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"elements": [
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],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.965565154929737,
"density_atomic": 0.06803984807069938,
"volume": 396.8262829150446,
"volume_molar": 8.85090271474808,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -186.31570976,
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"updated_at": "2021-11-28T01:35:56.296000Z",
"spacegroup": 1
},
{
"id": "mp-1202454",
"created_at": "2022-09-04T14:42:39.890649Z",
"structure_string": "Rb4 Fe8 Cu1 H6 Se16 O50\n1.0\n7.897437 0.000000 0.000000\n0.602691 10.532687 0.000000\n0.060829 3.418170 15.673606\nRb Fe Cu H Se O\n4 8 1 6 16 50\ndirect\n0.517263 0.698185 0.263873 Rb\n0.482737 0.301815 0.736127 Rb\n0.897108 0.694711 0.825276 Rb\n0.102892 0.305289 0.174724 Rb\n0.593198 0.261851 0.306319 Fe\n0.406802 0.738149 0.693681 Fe\n0.753046 0.643545 0.522719 Fe\n0.246954 0.356455 0.477281 Fe\n0.549524 0.749601 0.996999 Fe\n0.450476 0.250399 0.003001 Fe\n0.975340 0.095927 0.770792 Fe\n0.024660 0.904073 0.229208 Fe\n0.500000 0.000000 0.500000 Cu\n0.208692 0.612327 0.094928 H\n0.791308 0.387673 0.905072 H\n0.005210 0.719694 0.612292 H\n0.994790 0.280306 0.387708 H\n0.851221 0.831755 0.600772 H\n0.148779 0.168245 0.399228 H\n0.555631 0.461329 0.118562 Se\n0.444369 0.538671 0.881438 Se\n0.805120 0.937027 0.400803 Se\n0.194880 0.062973 0.599197 Se\n0.689753 0.033883 0.933718 Se\n0.310247 0.966117 0.066282 Se\n0.971699 0.377861 0.634720 Se\n0.028301 0.622139 0.365280 Se\n0.670623 0.372063 0.457710 Se\n0.329377 0.627937 0.542290 Se\n0.716952 0.106203 0.153865 Se\n0.283048 0.893797 0.846135 Se\n0.659672 0.984526 0.681335 Se\n0.340328 0.015474 0.318665 Se\n0.961410 0.748766 0.079959 Se\n0.038590 0.251234 0.920041 Se\n0.515056 0.428500 0.228002 O\n0.484944 0.571500 0.771998 O\n0.452940 0.615614 0.094652 O\n0.547060 0.384386 0.905348 O\n0.402857 0.378233 0.079295 O\n0.597143 0.621767 0.920705 O\n0.672728 0.816351 0.447809 O\n0.327272 0.183649 0.552191 O\n0.650420 0.066372 0.396321 O\n0.349580 0.933628 0.603679 O\n0.804230 0.914800 0.297673 O\n0.195770 0.085200 0.702327 O\n0.491453 0.117146 0.928226 O\n0.508547 0.882854 0.071774 O\n0.643290 0.890740 0.904801 O\n0.356710 0.109260 0.095199 O\n0.767649 0.120749 0.838474 O\n0.232351 0.879251 0.161526 O\n0.868847 0.239873 0.678189 O\n0.131153 0.760127 0.321811 O\n0.021337 0.347762 0.534173 O\n0.978663 0.652238 0.465827 O\n0.794255 0.481587 0.610298 O\n0.205745 0.518413 0.389702 O\n0.658002 0.540820 0.437696 O\n0.341998 0.459180 0.562304 O\n0.781249 0.335973 0.370275 O\n0.218751 0.664027 0.629725 O\n0.477875 0.336506 0.414193 O\n0.522125 0.663494 0.585807 O\n0.749242 0.218272 0.219072 O\n0.250758 0.781728 0.780928 O\n0.687657 0.211749 0.055320 O\n0.312343 0.788251 0.944680 O\n0.925046 0.055130 0.139610 O\n0.074954 0.944870 0.860390 O\n0.696871 0.991042 0.573570 O\n0.303129 0.008958 0.426430 O\n0.868700 0.964602 0.713837 O\n0.131300 0.035398 0.286163 O\n0.606613 0.824361 0.718874 O\n0.393387 0.175639 0.281126 O\n0.787961 0.686093 0.045916 O\n0.212039 0.313907 0.954084 O\n0.900324 0.769611 0.179086 O\n0.099676 0.230389 0.820914 O\n0.086723 0.595765 0.107046 O\n0.913277 0.404235 0.892954 O\n0.879030 0.737886 0.608332 O\n0.120970 0.262114 0.391668 O\n",
"nsites": 85,
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"elements": [
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"H",
"Se",
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],
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"density": 3.72107879419642,
"density_atomic": 0.06519655555269005,
"volume": 1303.7498573265173,
"volume_molar": 9.236900184294358,
"formula_full": "Rb4 Fe8 Cu1 H6 Se16 O50",
"formula_reduced": "Rb4Fe8CuH6(Se8O25)2",
"formula_anonymous": "AB4C6D8E16F50",
"energy": -523.25547454,
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"updated_at": "2021-11-28T01:35:48.837000Z",
"spacegroup": 2
},
{
"id": "mp-1173142",
"created_at": "2022-09-04T14:42:41.794435Z",
"structure_string": "Sr2 Yb2 Al4 Si4 N10 O4\n1.0\n6.048015 0.007541 -0.014269\n-3.017776 5.359178 0.045012\n-0.021840 0.040720 10.039617\nSr Yb Al Si N O\n2 2 4 4 10 4\ndirect\n0.342715 0.665351 0.230431 Sr\n0.678426 0.358197 0.755722 Sr\n0.328656 0.659388 0.873191 Yb\n0.659506 0.330135 0.374432 Yb\n0.167021 0.835590 0.558197 Al\n0.169400 0.338676 0.558709 Al\n0.674266 0.833358 0.559556 Al\n0.833495 0.663427 0.063468 Al\n0.007464 0.011236 0.800657 Si\n0.999722 0.000003 0.297066 Si\n0.339595 0.162771 0.061347 Si\n0.830059 0.174837 0.060321 Si\n0.124690 0.825611 0.741320 N\n0.007907 0.010743 0.475530 N\n0.148784 0.304024 0.739729 N\n0.299516 0.145957 0.230707 N\n0.705204 0.815096 0.743546 N\n0.811384 0.701625 0.243350 N\n0.517922 0.032705 0.004955 N\n0.994613 0.485996 0.026989 N\n0.828395 0.133320 0.232239 N\n0.009472 0.015443 0.986438 N\n0.031081 0.522282 0.498572 O\n0.497759 0.988377 0.519549 O\n0.493336 0.517122 0.506145 O\n0.499613 0.468727 0.011955 O\n",
"nsites": 26,
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"elements": [
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"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sr-Yb",
"density": 4.822391558851635,
"density_atomic": 0.07984634282467283,
"volume": 325.62543355418273,
"volume_molar": 7.5421622919204445,
"formula_full": "Sr2 Yb2 Al4 Si4 N10 O4",
"formula_reduced": "SrYbAl2Si2N5O2",
"formula_anonymous": "ABC2D2E2F5",
"energy": -194.98708259,
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"updated_at": "2021-11-28T01:35:57.267000Z",
"spacegroup": 1
},
{
"id": "mp-1199113",
"created_at": "2022-09-04T14:42:40.360118Z",
"structure_string": "Na4 Tb4 P8 H8 C4 O28\n1.0\n15.195571 0.000000 0.000000\n0.000000 6.638127 0.000000\n0.000000 0.180184 6.730059\nNa Tb P H C O\n4 4 8 8 4 28\ndirect\n0.028066 0.860787 0.203212 Na\n0.528066 0.639213 0.796788 Na\n0.971934 0.139213 0.796788 Na\n0.471934 0.360787 0.203212 Na\n0.897680 0.403715 0.326628 Tb\n0.397680 0.096285 0.673372 Tb\n0.102320 0.596285 0.673372 Tb\n0.602320 0.903715 0.326628 Tb\n0.092371 0.367881 0.181131 P\n0.592371 0.132119 0.818869 P\n0.907629 0.632119 0.818869 P\n0.407629 0.867881 0.181131 P\n0.838909 0.898124 0.468703 P\n0.338909 0.601876 0.531297 P\n0.161091 0.101876 0.531297 P\n0.661091 0.398124 0.468703 P\n0.761265 0.678852 0.697906 H\n0.261265 0.821148 0.302094 H\n0.238735 0.321148 0.302094 H\n0.738735 0.178852 0.697906 H\n0.799336 0.892269 0.822127 H\n0.299336 0.607731 0.177873 H\n0.200664 0.107731 0.177873 H\n0.700664 0.392269 0.822127 H\n0.818161 0.778976 0.713222 C\n0.318161 0.721024 0.286778 C\n0.181839 0.221024 0.286778 C\n0.681839 0.278976 0.713222 C\n0.896055 0.753900 0.349541 O\n0.396055 0.746100 0.650459 O\n0.103945 0.246100 0.650459 O\n0.603945 0.253900 0.349541 O\n0.942318 0.478849 0.666479 O\n0.442318 0.021151 0.333521 O\n0.057682 0.521151 0.333521 O\n0.557682 0.978849 0.666479 O\n0.752338 0.435038 0.376303 O\n0.252338 0.064962 0.623697 O\n0.247662 0.564962 0.623697 O\n0.747662 0.935038 0.376303 O\n0.873649 0.520929 0.006353 O\n0.373649 0.979071 0.993647 O\n0.126351 0.479071 0.993647 O\n0.626351 0.020929 0.006353 O\n0.015225 0.221195 0.139031 O\n0.515225 0.278805 0.860969 O\n0.984775 0.778805 0.860969 O\n0.484775 0.721195 0.139031 O\n0.887694 0.097942 0.505297 O\n0.387694 0.402058 0.494703 O\n0.112306 0.902058 0.494703 O\n0.612306 0.597942 0.505297 O\n0.839998 0.171533 0.087603 O\n0.339998 0.328467 0.912397 O\n0.160002 0.828467 0.912397 O\n0.660002 0.671533 0.087603 O\n",
"nsites": 56,
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"elements": [
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],
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"density": 3.619048332172801,
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"volume": 678.8619271497073,
"volume_molar": 7.300360860536434,
"formula_full": "Na4 Tb4 P8 H8 C4 O28",
"formula_reduced": "NaTbP2H2CO7",
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"id": "mp-764571",
"created_at": "2022-09-04T14:41:00.361011Z",
"structure_string": "Li4 V2 Fe2 P4 O16 F4\n1.0\n5.243053 0.002196 -0.009234\n-1.443060 10.674101 0.071534\n2.410597 2.473659 6.576483\nLi V Fe P O F\n4 2 2 4 16 4\ndirect\n0.272571 0.808854 0.811019 Li\n0.272200 0.307793 0.808277 Li\n0.727800 0.692207 0.191723 Li\n0.727429 0.191146 0.188981 Li\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.322808 0.820728 0.236690 P\n0.323233 0.321077 0.238095 P\n0.676767 0.678923 0.761905 P\n0.677192 0.179272 0.763310 P\n0.130416 0.834061 0.110950 O\n0.134308 0.334906 0.110115 O\n0.248924 0.893110 0.389365 O\n0.305378 0.670701 0.341206 O\n0.248430 0.393645 0.389828 O\n0.306195 0.170962 0.343146 O\n0.633335 0.877484 0.088188 O\n0.633193 0.375419 0.089458 O\n0.366807 0.624581 0.910542 O\n0.366665 0.122516 0.911812 O\n0.693805 0.829038 0.656854 O\n0.751570 0.606355 0.610172 O\n0.694622 0.329299 0.658794 O\n0.751076 0.106890 0.610635 O\n0.865692 0.665094 0.889885 O\n0.869584 0.165939 0.889050 O\n0.126958 0.963068 0.740419 F\n0.127331 0.463030 0.734341 F\n0.872669 0.536970 0.265659 F\n0.873042 0.036932 0.259581 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.151071933525825,
"density_atomic": 0.08709471764428134,
"volume": 367.4160829213174,
"volume_molar": 6.914473027625017,
"formula_full": "Li4 V2 Fe2 P4 O16 F4",
"formula_reduced": "Li2VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -237.07135163,
"energy_per_atom": -7.4084797384375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.31935163,
"band_gap": 1.3746000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9995731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.294000Z",
"spacegroup": 2
}
]
}