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{
"id": "mp-1080241",
"created_at": "2022-09-04T14:48:27.167102Z",
"structure_string": "Li12 Ge6 S36 O126\n1.0\n-7.403196 -12.822749 -0.000001\n-14.806343 -0.000029 0.000008\n-7.403173 -4.274264 -13.097324\nLi Ge S O\n12 6 36 126\ndirect\n0.645377 0.312455 0.029523 Li\n0.012655 0.645377 0.029525 Li\n0.312448 0.012651 0.029523 Li\n0.354623 0.687545 0.970477 Li\n0.987345 0.354623 0.970475 Li\n0.687552 0.987349 0.970477 Li\n0.848302 0.169255 0.534092 Li\n0.448358 0.848298 0.534093 Li\n0.169253 0.448352 0.534092 Li\n0.151698 0.830745 0.465908 Li\n0.551642 0.151702 0.465907 Li\n0.830747 0.551648 0.465908 Li\n0.916960 0.916963 0.249097 Ge\n0.083040 0.083037 0.750903 Ge\n0.256112 0.256105 0.231660 Ge\n0.743888 0.743895 0.768340 Ge\n0.578751 0.578751 0.263769 Ge\n0.421249 0.421249 0.736231 Ge\n0.845956 0.842701 0.134674 S\n0.176665 0.845957 0.134673 S\n0.842708 0.176667 0.134669 S\n0.154044 0.157299 0.865326 S\n0.823335 0.154043 0.865327 S\n0.157292 0.823333 0.865331 S\n0.423092 0.118455 0.359351 S\n0.099092 0.423087 0.359353 S\n0.118462 0.099096 0.359350 S\n0.576908 0.881545 0.640649 S\n0.900908 0.576913 0.640647 S\n0.881538 0.900904 0.640650 S\n0.505038 0.137126 0.146485 S\n0.211340 0.505039 0.146489 S\n0.137130 0.211334 0.146488 S\n0.494962 0.862874 0.853515 S\n0.788660 0.494961 0.853511 S\n0.862870 0.788666 0.853512 S\n0.730978 0.825551 0.347320 S\n0.096153 0.730970 0.347317 S\n0.825555 0.096152 0.347316 S\n0.269022 0.174449 0.652680 S\n0.903847 0.269030 0.652683 S\n0.174445 0.903848 0.652684 S\n0.502322 0.523015 0.141266 S\n0.833403 0.502332 0.141257 S\n0.523016 0.833396 0.141259 S\n0.497678 0.476985 0.858734 S\n0.166597 0.497669 0.858743 S\n0.476984 0.166604 0.858741 S\n0.765245 0.428868 0.360792 S\n0.445099 0.765245 0.360792 S\n0.428871 0.445102 0.360791 S\n0.234755 0.571132 0.639208 S\n0.554901 0.234755 0.639208 S\n0.571129 0.554898 0.639209 S\n0.925053 0.853585 0.162528 O\n0.058830 0.925058 0.162527 O\n0.853590 0.058831 0.162523 O\n0.074947 0.146415 0.837472 O\n0.941170 0.074942 0.837473 O\n0.146410 0.941169 0.837477 O\n0.778515 0.902689 0.336393 O\n0.982404 0.778518 0.336389 O\n0.902688 0.982404 0.336391 O\n0.221485 0.097311 0.663607 O\n0.017596 0.221482 0.663611 O\n0.097312 0.017596 0.663609 O\n0.493096 0.061728 0.266591 O\n0.178583 0.493089 0.266596 O\n0.061728 0.178584 0.266591 O\n0.506904 0.938272 0.733409 O\n0.821417 0.506911 0.733404 O\n0.938272 0.821416 0.733409 O\n0.729844 0.863912 0.230296 O\n0.175947 0.729847 0.230288 O\n0.863913 0.175949 0.230294 O\n0.270156 0.136088 0.769704 O\n0.824053 0.270153 0.769712 O\n0.136087 0.824051 0.769706 O\n0.335862 0.222723 0.317049 O\n0.124360 0.335859 0.317051 O\n0.222725 0.124364 0.317051 O\n0.664138 0.777277 0.682951 O\n0.875640 0.664141 0.682949 O\n0.777275 0.875636 0.682949 O\n0.814244 0.930772 0.048774 O\n0.206204 0.814252 0.048766 O\n0.930779 0.206196 0.048770 O\n0.185756 0.069228 0.951226 O\n0.793796 0.185748 0.951234 O\n0.069221 0.793804 0.951230 O\n0.800655 0.712604 0.372137 O\n0.114611 0.800653 0.372133 O\n0.712599 0.114606 0.372137 O\n0.199345 0.287396 0.627863 O\n0.885389 0.199347 0.627867 O\n0.287401 0.885394 0.627863 O\n0.380287 0.037524 0.443529 O\n0.138649 0.380283 0.443534 O\n0.037522 0.138654 0.443531 O\n0.619713 0.962476 0.556471 O\n0.861351 0.619717 0.556466 O\n0.962478 0.861346 0.556469 O\n0.884476 0.731884 0.136473 O\n0.247161 0.884478 0.136477 O\n0.731887 0.247165 0.136472 O\n0.115524 0.268116 0.863527 O\n0.752839 0.115522 0.863523 O\n0.268113 0.752835 0.863528 O\n0.572159 0.057837 0.093203 O\n0.276794 0.572163 0.093207 O\n0.057835 0.276786 0.093206 O\n0.427841 0.942163 0.906797 O\n0.723206 0.427837 0.906793 O\n0.942164 0.723214 0.906794 O\n0.540676 0.221522 0.125233 O\n0.112557 0.540687 0.125241 O\n0.221520 0.112559 0.125239 O\n0.459324 0.778478 0.874767 O\n0.887443 0.459313 0.874759 O\n0.778480 0.887441 0.874761 O\n0.617554 0.857933 0.405618 O\n0.118897 0.617550 0.405606 O\n0.857934 0.118898 0.405611 O\n0.382446 0.142067 0.594382 O\n0.881103 0.382450 0.594394 O\n0.142066 0.881102 0.594389 O\n0.589177 0.515576 0.173614 O\n0.721635 0.589181 0.173608 O\n0.515580 0.721633 0.173611 O\n0.410823 0.484424 0.826386 O\n0.278365 0.410819 0.826392 O\n0.484420 0.278367 0.826389 O\n0.387590 0.181496 0.144438 O\n0.286462 0.387595 0.144432 O\n0.181499 0.286468 0.144432 O\n0.612410 0.818504 0.855562 O\n0.713538 0.612405 0.855568 O\n0.818501 0.713532 0.855568 O\n0.655036 0.450950 0.354499 O\n0.539516 0.655036 0.354506 O\n0.450947 0.539519 0.354500 O\n0.344964 0.549050 0.645501 O\n0.460484 0.344964 0.645494 O\n0.549053 0.460481 0.645500 O\n0.495208 0.149900 0.367475 O\n0.987412 0.495205 0.367476 O\n0.149908 0.987417 0.367470 O\n0.504792 0.850100 0.632525 O\n0.012588 0.504795 0.632524 O\n0.850092 0.012583 0.632530 O\n0.445693 0.632201 0.087361 O\n0.834750 0.445699 0.087353 O\n0.632199 0.834751 0.087353 O\n0.554307 0.367799 0.912639 O\n0.165250 0.554301 0.912647 O\n0.367801 0.165249 0.912647 O\n0.797884 0.323760 0.433363 O\n0.445009 0.797887 0.433363 O\n0.323752 0.444999 0.433361 O\n0.202116 0.676240 0.566637 O\n0.554991 0.202113 0.566637 O\n0.676248 0.555001 0.566639 O\n0.849899 0.407206 0.251292 O\n0.491615 0.849896 0.251295 O\n0.407202 0.491604 0.251293 O\n0.150101 0.592794 0.748708 O\n0.508385 0.150104 0.748705 O\n0.592798 0.508396 0.748707 O\n0.546190 0.436884 0.099148 O\n0.917780 0.546190 0.099144 O\n0.436885 0.917779 0.099149 O\n0.453810 0.563116 0.900852 O\n0.082220 0.453810 0.900856 O\n0.563115 0.082221 0.900851 O\n0.769244 0.521067 0.365466 O\n0.344232 0.769249 0.365471 O\n0.521060 0.344234 0.365469 O\n0.230756 0.478933 0.634534 O\n0.655768 0.230751 0.634529 O\n0.478940 0.655766 0.634531 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Li",
"Ge",
"S",
"O"
],
"chemical_system": "Ge-Li-O-S",
"density": 2.463731138847519,
"density_atomic": 0.07238713707345718,
"volume": 2486.6296316891107,
"volume_molar": 8.319352033343767,
"formula_full": "Li12 Ge6 S36 O126",
"formula_reduced": "Li2Ge(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1156.56257615,
"energy_per_atom": -6.425347645277778,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1070.00057615,
"band_gap": 3.7676,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:13.305000Z",
"spacegroup": 148
},
{
"id": "mp-3187",
"created_at": "2022-09-04T14:48:27.220194Z",
"structure_string": "Ba4 Ce4 O12\n1.0\n6.286922 0.000000 0.000000\n0.000000 6.303571 0.000000\n0.000000 0.000000 8.885010\nBa Ce O\n4 4 12\ndirect\n0.493921 0.976598 0.250000 Ba\n0.006079 0.476598 0.250000 Ba\n0.506079 0.023402 0.750000 Ba\n0.993921 0.523402 0.750000 Ba\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.575677 0.517916 0.250000 O\n0.924323 0.017916 0.250000 O\n0.424323 0.482084 0.750000 O\n0.075677 0.982084 0.750000 O\n0.222261 0.721388 0.040673 O\n0.277739 0.221388 0.459327 O\n0.777739 0.278612 0.540673 O\n0.722261 0.778612 0.959327 O\n0.777739 0.278612 0.959327 O\n0.722261 0.778612 0.540673 O\n0.222261 0.721388 0.459327 O\n0.277739 0.221388 0.040673 O\n",
"nsites": 20,
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"elements": [
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"Ce",
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],
"chemical_system": "Ba-Ce-O",
"density": 6.1390190268334806,
"density_atomic": 0.05679987156003219,
"volume": 352.11347227892685,
"volume_molar": 10.602384467780277,
"formula_full": "Ba4 Ce4 O12",
"formula_reduced": "BaCeO3",
"formula_anonymous": "ABC3",
"energy": -162.59596636,
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"energy_above_hull": null,
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"band_gap": 2.2207000000000003,
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"updated_at": "2021-11-28T01:39:39.679000Z",
"spacegroup": 62
},
{
"id": "mp-1190089",
"created_at": "2022-09-04T14:48:27.136626Z",
"structure_string": "Cs2 Hf4 Br18\n1.0\n7.094125 0.000000 0.000000\n0.000000 10.402613 0.000000\n0.000000 5.538170 12.409865\nCs Hf Br\n2 4 18\ndirect\n0.592504 0.500000 0.750000 Cs\n0.407496 0.500000 0.250000 Cs\n0.254111 0.826497 0.866610 Hf\n0.745889 0.173503 0.133390 Hf\n0.254111 0.173503 0.633390 Hf\n0.745889 0.826497 0.366610 Hf\n0.101287 0.795504 0.041521 Br\n0.898713 0.204496 0.958479 Br\n0.101287 0.204496 0.458479 Br\n0.898713 0.795504 0.541521 Br\n0.108411 0.616440 0.845544 Br\n0.891589 0.383560 0.154456 Br\n0.108411 0.383560 0.654456 Br\n0.891589 0.616440 0.345544 Br\n0.968919 0.000000 0.750000 Br\n0.031081 0.000000 0.250000 Br\n0.401792 0.083603 0.840103 Br\n0.598208 0.916397 0.159897 Br\n0.401792 0.916397 0.659897 Br\n0.598208 0.083603 0.340103 Br\n0.567300 0.709127 0.942500 Br\n0.432700 0.290873 0.057500 Br\n0.567300 0.290873 0.557500 Br\n0.432700 0.709127 0.442500 Br\n",
"nsites": 24,
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"elements": [
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"Hf",
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],
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"density": 4.384345434681508,
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"volume": 915.8162298784482,
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"formula_full": "Cs2 Hf4 Br18",
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"energy": -117.37601688,
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"spacegroup": 13
},
{
"id": "mp-1214924",
"created_at": "2022-09-04T14:48:30.251015Z",
"structure_string": "Ag2 Sb2 O24\n1.0\n0.000000 5.259616 5.259616\n5.259616 0.000000 5.259616\n5.259616 5.259616 0.000000\nAg Sb O\n2 2 24\ndirect\n0.000000 0.000000 0.000000 Ag\n0.250000 0.250000 0.250000 Ag\n0.500000 0.500000 0.500000 Sb\n0.750000 0.750000 0.750000 Sb\n0.894817 0.282496 0.282496 O\n0.282496 0.894817 0.540191 O\n0.282496 0.540191 0.894817 O\n0.282496 0.894817 0.282496 O\n0.355183 0.967504 0.709809 O\n0.355183 0.967504 0.967504 O\n0.540191 0.282496 0.282496 O\n0.540191 0.282496 0.894817 O\n0.967504 0.355183 0.967504 O\n0.967504 0.355183 0.709809 O\n0.894817 0.282496 0.540191 O\n0.967504 0.709809 0.967504 O\n0.967504 0.709809 0.355183 O\n0.282496 0.540191 0.282496 O\n0.709809 0.967504 0.355183 O\n0.709809 0.967504 0.967504 O\n0.282496 0.282496 0.894817 O\n0.540191 0.894817 0.282496 O\n0.282496 0.282496 0.540191 O\n0.894817 0.540191 0.282496 O\n0.709809 0.355183 0.967504 O\n0.967504 0.967504 0.355183 O\n0.355183 0.709809 0.967504 O\n0.967504 0.967504 0.709809 O\n",
"nsites": 28,
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"elements": [
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"density": 4.811818282300362,
"density_atomic": 0.09622012619057273,
"volume": 290.99941050319813,
"volume_molar": 6.258712182597434,
"formula_full": "Ag2 Sb2 O24",
"formula_reduced": "AgSbO12",
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"energy": -117.01378446,
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"updated_at": "2021-11-28T01:39:48.521000Z",
"spacegroup": 227
},
{
"id": "mp-28932",
"created_at": "2022-09-04T14:39:08.068564Z",
"structure_string": "Sn16 O4 F24\n1.0\n5.127636 0.000000 0.000000\n0.000000 10.933930 0.000000\n0.000000 0.000000 16.583331\nSn O F\n16 4 24\ndirect\n0.466095 0.591583 0.517820 Sn\n0.966095 0.908417 0.482180 Sn\n0.533905 0.091583 0.982180 Sn\n0.033905 0.408417 0.017820 Sn\n0.462385 0.470351 0.190430 Sn\n0.962385 0.029649 0.809570 Sn\n0.537615 0.970351 0.309570 Sn\n0.037615 0.529649 0.690430 Sn\n0.964223 0.701352 0.315375 Sn\n0.464223 0.798648 0.684625 Sn\n0.035777 0.201352 0.184625 Sn\n0.535777 0.298648 0.815375 Sn\n0.870711 0.305104 0.410077 Sn\n0.370711 0.194896 0.589923 Sn\n0.129289 0.805104 0.089923 Sn\n0.629289 0.694896 0.910077 Sn\n0.175096 0.364652 0.133445 O\n0.675096 0.135348 0.866555 O\n0.824904 0.864652 0.366555 O\n0.324904 0.635348 0.633445 O\n0.658099 0.475104 0.076959 F\n0.158099 0.024896 0.923041 F\n0.341901 0.975104 0.423041 F\n0.841901 0.524896 0.576959 F\n0.196701 0.620217 0.120964 F\n0.696701 0.879783 0.879036 F\n0.803299 0.120217 0.379036 F\n0.303299 0.379783 0.620964 F\n0.734048 0.233918 0.534729 F\n0.234048 0.266082 0.465271 F\n0.265952 0.733918 0.965271 F\n0.765952 0.766082 0.034729 F\n0.365583 0.706285 0.796376 F\n0.865583 0.793715 0.203624 F\n0.634417 0.206285 0.703624 F\n0.134417 0.293715 0.296376 F\n0.638959 0.769898 0.538558 F\n0.138959 0.730102 0.461442 F\n0.361041 0.269898 0.961442 F\n0.861041 0.230102 0.038558 F\n0.839052 0.719044 0.705499 F\n0.339052 0.780956 0.294501 F\n0.160948 0.219044 0.794501 F\n0.660948 0.280956 0.205499 F\n",
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"updated_at": "2021-11-28T01:34:30.536000Z",
"spacegroup": 19
},
{
"id": "mp-570262",
"created_at": "2022-09-04T14:48:30.471359Z",
"structure_string": "Cs6 Zn2 Cl10\n1.0\n-4.706591 4.706591 7.381454\n4.706591 -4.706591 7.381454\n4.706591 4.706591 -7.381454\nCs Zn Cl\n6 2 10\ndirect\n0.165866 0.665866 0.831732 Cs\n0.334134 0.165866 0.500000 Cs\n0.250000 0.250000 0.000000 Cs\n0.834134 0.334134 0.168268 Cs\n0.750000 0.750000 0.000000 Cs\n0.665866 0.834134 0.500000 Cs\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.980560 0.203748 0.500000 Cl\n0.703748 0.480560 0.500000 Cl\n0.019440 0.796252 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.203748 0.703748 0.223188 Cl\n0.796252 0.296252 0.776812 Cl\n0.480560 0.980560 0.776812 Cl\n0.296252 0.519440 0.500000 Cl\n0.519440 0.019440 0.223188 Cl\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 18,
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"elements": [
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],
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"volume": 654.055841819876,
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