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{
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{
"id": "mp-1202415",
"created_at": "2022-09-04T14:48:27.170478Z",
"structure_string": "Sb8 N8 F32\n1.0\n7.231050 0.000000 0.000000\n0.000000 8.657436 0.000000\n0.000000 4.677585 17.141158\nSb N F\n8 8 32\ndirect\n0.249205 0.679448 0.591151 Sb\n0.749205 0.320552 0.908849 Sb\n0.750795 0.320552 0.408849 Sb\n0.250795 0.679448 0.091151 Sb\n0.696752 0.803379 0.722346 Sb\n0.196752 0.196621 0.777654 Sb\n0.303248 0.196621 0.277654 Sb\n0.803248 0.803379 0.222346 Sb\n0.264443 0.634405 0.869036 N\n0.764443 0.365595 0.630964 N\n0.735557 0.365595 0.130964 N\n0.235557 0.634405 0.369036 N\n0.235789 0.167520 0.542672 N\n0.735789 0.832480 0.957328 N\n0.764211 0.832480 0.457328 N\n0.264211 0.167520 0.042672 N\n0.197057 0.828160 0.492450 F\n0.697057 0.171840 0.007550 F\n0.802943 0.171840 0.507550 F\n0.302943 0.828160 0.992450 F\n0.132931 0.500039 0.565588 F\n0.632931 0.499961 0.934412 F\n0.867069 0.499961 0.434412 F\n0.367069 0.500039 0.065588 F\n0.492894 0.626256 0.561988 F\n0.992894 0.373744 0.938012 F\n0.507106 0.373744 0.438012 F\n0.007106 0.626256 0.061988 F\n0.523745 0.896331 0.642973 F\n0.023745 0.103669 0.857027 F\n0.476255 0.103669 0.357027 F\n0.976255 0.896331 0.142973 F\n0.594520 0.595583 0.749335 F\n0.094520 0.404417 0.750665 F\n0.405480 0.404417 0.250665 F\n0.905480 0.595583 0.249335 F\n0.894131 0.766128 0.794367 F\n0.394131 0.233872 0.705633 F\n0.105869 0.233872 0.205633 F\n0.605869 0.766128 0.294367 F\n0.572446 0.915942 0.785373 F\n0.072446 0.084058 0.714627 F\n0.427554 0.084058 0.214627 F\n0.927554 0.915942 0.285373 F\n0.872697 0.802129 0.643739 F\n0.372697 0.197871 0.856261 F\n0.127303 0.197871 0.356261 F\n0.627303 0.802129 0.143739 F\n",
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"elements": [
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"volume": 1073.0768168791888,
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"formula_full": "Sb8 N8 F32",
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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,
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"elements": [
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"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,
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"updated_at": "2021-11-28T01:39:13.305000Z",
"spacegroup": 148
},
{
"id": "mp-1044923",
"created_at": "2022-09-04T14:48:27.166986Z",
"structure_string": "La2 Mg2 Mn2 Cr2 O12\n1.0\n5.466013 0.000000 0.000000\n0.000000 5.331636 0.000000\n0.000000 5.298391 7.635781\nLa Mg Mn Cr O\n2 2 2 2 12\ndirect\n0.216115 0.741998 0.250357 La\n0.783885 0.741998 0.750357 La\n0.691873 0.273303 0.251539 Mg\n0.308127 0.273303 0.751539 Mg\n0.251689 0.501102 0.999043 Mn\n0.748311 0.501102 0.499043 Mn\n0.248177 0.999281 0.502103 Cr\n0.751823 0.999281 0.002103 Cr\n0.702436 0.177709 0.745091 O\n0.473696 0.718524 0.051833 O\n0.481067 0.333983 0.444425 O\n0.951165 0.628986 0.057353 O\n0.942567 0.254804 0.443023 O\n0.230691 0.870312 0.755233 O\n0.297564 0.177709 0.245091 O\n0.526304 0.718524 0.551833 O\n0.518933 0.333983 0.944425 O\n0.048835 0.628986 0.557353 O\n0.057433 0.254804 0.943023 O\n0.769309 0.870312 0.255233 O\n",
"nsites": 20,
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],
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"volume": 222.52797505259892,
"volume_molar": 6.700473944022596,
"formula_full": "La2 Mg2 Mn2 Cr2 O12",
"formula_reduced": "LaMgMnCrO6",
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"energy": -163.99734988,
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"spacegroup": 7
},
{
"id": "mp-1222316",
"created_at": "2022-09-04T14:48:27.162127Z",
"structure_string": "Lu2 Si3 Pd1\n1.0\n0.000000 0.000000 -3.866714\n-2.061285 -3.570142 0.000000\n-6.052754 3.494467 0.000000\nLu Si Pd\n2 3 1\ndirect\n0.000000 0.000016 0.994546 Lu\n0.000000 0.500037 0.506459 Lu\n0.500000 0.000030 0.665152 Si\n0.500000 0.000046 0.333745 Si\n0.500000 0.500044 0.832624 Si\n0.500000 0.500028 0.167475 Pd\n",
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],
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"volume": 111.40886068192452,
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"formula_full": "Lu2 Si3 Pd1",
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"formula_anonymous": "AB2C3",
"energy": -35.22558248,
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"updated_at": "2021-11-28T01:39:19.716000Z",
"spacegroup": 25
},
{
"id": "mp-781494",
"created_at": "2022-09-04T14:48:27.159063Z",
"structure_string": "Li4 Ti3 Mn3 Cu2 O16\n1.0\n2.913362 5.114963 0.000000\n-2.913362 5.114963 0.000000\n0.000000 0.003953 9.706298\nLi Ti Mn Cu O\n4 3 3 2 16\ndirect\n0.324020 0.324020 0.890628 Li\n0.012433 0.012433 0.996043 Li\n0.999254 0.999254 0.498285 Li\n0.669710 0.669710 0.393845 Li\n0.181261 0.671664 0.213216 Ti\n0.671664 0.181261 0.213216 Ti\n0.821033 0.821033 0.713128 Ti\n0.177745 0.177745 0.216566 Mn\n0.328290 0.820957 0.714735 Mn\n0.820957 0.328290 0.714735 Mn\n0.331318 0.331318 0.491249 Cu\n0.668140 0.668140 0.990100 Cu\n0.151389 0.672807 0.603754 O\n0.495631 0.495631 0.320316 O\n0.336609 0.336609 0.105576 O\n0.013782 0.013782 0.314835 O\n0.991997 0.991997 0.812307 O\n0.672807 0.151389 0.603754 O\n0.047120 0.485983 0.336374 O\n0.485983 0.047120 0.336374 O\n0.852763 0.852763 0.108924 O\n0.149395 0.149395 0.613705 O\n0.509743 0.950194 0.834768 O\n0.950194 0.509743 0.834768 O\n0.656746 0.656746 0.606947 O\n0.327868 0.852121 0.104798 O\n0.503256 0.503256 0.822915 O\n0.852121 0.327868 0.104798 O\n",
"nsites": 28,
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],
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"density": 4.1287194078868925,
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"volume_molar": 6.221762589711994,
"formula_full": "Li4 Ti3 Mn3 Cu2 O16",
"formula_reduced": "Li4Ti3Mn3(CuO8)2",
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"energy": -210.91979031,
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"spacegroup": 8
},
{
"id": "mp-637431",
"created_at": "2022-09-04T14:48:27.148116Z",
"structure_string": "Eu4 Ru4 O14\n1.0\n0.000000 5.253178 5.253178\n5.253178 0.000000 5.253178\n5.253178 5.253178 0.000000\nEu Ru O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Eu\n0.625000 0.625000 0.625000 Eu\n0.125000 0.625000 0.625000 Eu\n0.625000 0.125000 0.625000 Eu\n0.125000 0.125000 0.125000 Ru\n0.625000 0.125000 0.125000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.625000 Ru\n0.452515 0.047485 0.047485 O\n0.797485 0.797485 0.202515 O\n0.452515 0.047485 0.452515 O\n0.202515 0.797485 0.797485 O\n0.047485 0.047485 0.452515 O\n0.047485 0.452515 0.047485 O\n0.047485 0.452515 0.452515 O\n0.750000 0.750000 0.750000 O\n0.797485 0.202515 0.202515 O\n0.202515 0.797485 0.202515 O\n0.500000 0.500000 0.500000 O\n0.452515 0.452515 0.047485 O\n0.797485 0.202515 0.797485 O\n0.202515 0.202515 0.797485 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 7.079719558596245,
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"volume": 289.9321299542396,
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"formula_full": "Eu4 Ru4 O14",
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"formula_anonymous": "A2B2C7",
"energy": -197.55818717,
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{
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}