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{
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"results": [
{
"id": "mp-1282942",
"created_at": "2022-09-04T14:43:15.887438Z",
"structure_string": "Li12 Fe4 O16\n1.0\n5.016668 0.014045 0.008013\n1.840117 6.596390 7.457054\n-0.000019 -3.041331 4.986758\nLi Fe O\n12 4 16\ndirect\n0.246041 0.750199 0.378280 Li\n0.246939 0.749847 0.878403 Li\n0.753943 0.254219 0.126499 Li\n0.741336 0.245646 0.630144 Li\n0.999513 0.998749 0.004969 Li\n0.999558 0.998827 0.502632 Li\n0.501197 0.499739 0.752865 Li\n0.501199 0.499677 0.253720 Li\n0.249671 0.248886 0.879227 Li\n0.249671 0.248876 0.378101 Li\n0.748950 0.748323 0.626164 Li\n0.748637 0.748189 0.131825 Li\n0.494021 0.998572 0.754018 Fe\n0.005885 0.499405 0.003580 Fe\n0.501930 0.998266 0.254143 Fe\n0.999191 0.499476 0.503616 Fe\n0.613435 0.112492 0.934109 O\n0.613585 0.112621 0.460280 O\n0.116644 0.614372 0.707178 O\n0.116505 0.614254 0.185360 O\n0.887421 0.385275 0.823871 O\n0.887295 0.385090 0.297651 O\n0.383984 0.883476 0.572626 O\n0.383886 0.883342 0.050764 O\n0.843002 0.884804 0.311304 O\n0.838533 0.883450 0.812030 O\n0.347673 0.384992 0.061152 O\n0.339490 0.385920 0.560683 O\n0.161782 0.111695 0.197189 O\n0.152476 0.112897 0.696533 O\n0.662068 0.614336 0.945723 O\n0.658455 0.612371 0.446773 O\n",
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"formula_full": "Li12 Fe4 O16",
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"updated_at": "2021-11-28T01:36:16.927000Z",
"spacegroup": 12
},
{
"id": "mp-1079828",
"created_at": "2022-09-04T14:41:21.810028Z",
"structure_string": "Ir2 C8\n1.0\n3.821276 0.000000 0.000000\n0.000000 4.147571 0.000000\n0.000000 0.936130 5.493753\nIr C\n2 8\ndirect\n0.500000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.169381 0.307848 0.235056 C\n0.669381 0.692152 0.264944 C\n0.830619 0.692152 0.764944 C\n0.330619 0.307848 0.735056 C\n0.579863 0.451918 0.891872 C\n0.079863 0.548082 0.608128 C\n0.420137 0.548082 0.108128 C\n0.920137 0.451918 0.391872 C\n",
"nsites": 10,
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"elements": [
"Ir",
"C"
],
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"density": 9.164079304988917,
"density_atomic": 0.11484937457185475,
"volume": 87.07056557581484,
"volume_molar": 5.243512019503674,
"formula_full": "Ir2 C8",
"formula_reduced": "IrC4",
"formula_anonymous": "AB4",
"energy": -81.79167368,
"energy_per_atom": -8.179167368,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:25.984000Z",
"spacegroup": 14
},
{
"id": "mp-1080200",
"created_at": "2022-09-04T14:43:09.764218Z",
"structure_string": "Cr2 N4\n1.0\n2.784170 0.000000 0.000000\n0.000000 3.901786 0.000000\n0.000000 0.000000 4.809512\nCr N\n2 4\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.633830 0.088775 N\n0.500000 0.366170 0.911225 N\n0.000000 0.133830 0.411225 N\n0.000000 0.866170 0.588775 N\n",
"nsites": 6,
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"elements": [
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"N"
],
"chemical_system": "Cr-N",
"density": 5.085813628109109,
"density_atomic": 0.11483943366044114,
"volume": 52.24686162891472,
"volume_molar": 5.243965916626123,
"formula_full": "Cr2 N4",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -54.46805437,
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"updated_at": "2021-11-28T01:35:57.704000Z",
"spacegroup": 58
},
{
"id": "mp-777770",
"created_at": "2022-09-04T14:44:24.226039Z",
"structure_string": "Li32 Mn13 Cr3 O48\n1.0\n-5.009611 0.000000 0.000000\n-0.014425 -8.677483 0.000000\n1.648116 2.833863 19.230394\nLi Mn Cr O\n32 13 3 48\ndirect\n0.993613 0.168416 0.249888 Li\n0.875244 0.375105 0.374939 Li\n0.750207 0.250122 0.000053 Li\n0.742648 0.919401 0.000517 Li\n0.991110 0.168374 0.750171 Li\n0.757941 0.579604 0.500163 Li\n0.875579 0.375574 0.875240 Li\n0.749525 0.250297 0.499804 Li\n0.746318 0.920325 0.500528 Li\n0.624877 0.125069 0.125017 Li\n0.756003 0.580660 0.999571 Li\n0.507720 0.332096 0.250255 Li\n0.627575 0.124160 0.624851 Li\n0.500149 0.999962 0.249939 Li\n0.494230 0.667867 0.249474 Li\n0.508866 0.334270 0.750508 Li\n0.375201 0.876258 0.375005 Li\n0.500719 0.998767 0.750375 Li\n0.251571 0.748943 0.999941 Li\n0.492463 0.667145 0.749526 Li\n0.243732 0.420200 0.000092 Li\n0.377750 0.874966 0.874769 Li\n0.254245 0.079317 0.499399 Li\n0.248515 0.749842 0.500184 Li\n0.124838 0.625057 0.124952 Li\n0.242297 0.420667 0.499928 Li\n0.006475 0.831905 0.250153 Li\n0.255447 0.080746 0.999895 Li\n0.125393 0.624862 0.625233 Li\n0.997734 0.499528 0.249939 Li\n0.006180 0.832274 0.750194 Li\n0.000020 0.499594 0.749737 Li\n0.873877 0.708807 0.374872 Mn\n0.875243 0.041473 0.374963 Mn\n0.873783 0.042243 0.874358 Mn\n0.625853 0.791407 0.124997 Mn\n0.624586 0.458467 0.125036 Mn\n0.624936 0.791622 0.625037 Mn\n0.626453 0.460216 0.625698 Mn\n0.374090 0.208124 0.374949 Mn\n0.377261 0.540510 0.875744 Mn\n0.373641 0.208505 0.875100 Mn\n0.124599 0.958489 0.125027 Mn\n0.125806 0.291463 0.125059 Mn\n0.122739 0.956990 0.624265 Mn\n0.879813 0.709409 0.874939 Cr\n0.375438 0.544464 0.375033 Cr\n0.132343 0.290009 0.624859 Cr\n0.963968 0.106481 0.069047 O\n0.927863 0.785248 0.069043 O\n0.927319 0.427346 0.068256 O\n0.961998 0.102488 0.568222 O\n0.822377 0.964771 0.180897 O\n0.822925 0.322461 0.181797 O\n0.927588 0.784096 0.569092 O\n0.925940 0.425949 0.568210 O\n0.786445 0.643538 0.180837 O\n0.712864 0.856924 0.319079 O\n0.821686 0.965004 0.680807 O\n0.821808 0.323440 0.681935 O\n0.683584 0.536199 0.318423 O\n0.677308 0.177269 0.318174 O\n0.787912 0.644362 0.681046 O\n0.712152 0.859741 0.818340 O\n0.464162 0.606524 0.069189 O\n0.571814 0.712839 0.430681 O\n0.572574 0.071939 0.431771 O\n0.676763 0.536985 0.819272 O\n0.676947 0.178244 0.818137 O\n0.427187 0.927343 0.068112 O\n0.427920 0.285287 0.069151 O\n0.533210 0.392580 0.430954 O\n0.463792 0.607124 0.569044 O\n0.569989 0.714280 0.931024 O\n0.572019 0.072430 0.931834 O\n0.322911 0.822570 0.181871 O\n0.322312 0.464845 0.180995 O\n0.427320 0.927548 0.568166 O\n0.425550 0.287287 0.569249 O\n0.537331 0.392747 0.931019 O\n0.286245 0.143202 0.180862 O\n0.216160 0.356004 0.319021 O\n0.322866 0.822461 0.681766 O\n0.326794 0.467581 0.681586 O\n0.176845 0.675392 0.318110 O\n0.177416 0.034323 0.318991 O\n0.280397 0.143767 0.680779 O\n0.213558 0.356257 0.819098 O\n0.067567 0.574308 0.432619 O\n0.071927 0.214575 0.430840 O\n0.175604 0.675924 0.818340 O\n0.177644 0.034921 0.819122 O\n0.037492 0.893572 0.430802 O\n0.076531 0.570857 0.932508 O\n0.072266 0.214766 0.930884 O\n0.030504 0.892630 0.930823 O\n",
"nsites": 96,
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"Cr",
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],
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"density": 3.6952022027704436,
"density_atomic": 0.11483790877721889,
"volume": 835.9608862804729,
"volume_molar": 5.244035548995167,
"formula_full": "Li32 Mn13 Cr3 O48",
"formula_reduced": "Li32Mn13Cr3O48",
"formula_anonymous": "A3B13C32D48",
"energy": -657.81562479,
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"updated_at": "2021-11-28T01:36:35.166000Z",
"spacegroup": 1
},
{
"id": "mp-1020020",
"created_at": "2022-09-04T14:44:30.112110Z",
"structure_string": "Li8 N1 O3\n1.0\n4.710327 0.000000 0.000000\n0.000000 4.710327 0.000000\n0.000000 0.000000 4.710327\nLi N O\n8 1 3\ndirect\n0.252453 0.252453 0.252453 Li\n0.747547 0.747547 0.252453 Li\n0.747547 0.252453 0.747547 Li\n0.252453 0.747547 0.747547 Li\n0.252453 0.252453 0.747547 Li\n0.747547 0.747547 0.747547 Li\n0.747547 0.252453 0.252453 Li\n0.252453 0.747547 0.252453 Li\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Li-N-O",
"density": 1.8674774926979953,
"density_atomic": 0.11482278406518327,
"volume": 104.50887511304175,
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"formula_full": "Li8 N1 O3",
"formula_reduced": "Li8NO3",
"formula_anonymous": "AB3C8",
"energy": -57.04482949,
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"updated_at": "2021-11-28T01:36:39.288000Z",
"spacegroup": 221
},
{
"id": "mp-1307472",
"created_at": "2022-09-04T14:46:35.896311Z",
"structure_string": "Li6 Cr2 O8\n1.0\n-1.699705 -0.001076 4.694471\n5.130984 -0.000791 -0.054027\n-0.000832 5.807172 -0.001860\nLi Cr O\n6 2 8\ndirect\n0.755698 0.981691 0.371085 Li\n0.255704 0.982460 0.629023 Li\n0.747716 0.513360 0.617929 Li\n0.246392 0.512194 0.380986 Li\n0.757638 0.499783 0.122401 Li\n0.257836 0.499276 0.877320 Li\n0.268412 0.009876 0.153081 Cr\n0.768325 0.010360 0.847148 Cr\n0.969541 0.241497 0.644919 O\n0.469671 0.241723 0.355030 O\n0.522050 0.761313 0.648776 O\n0.022268 0.761580 0.351570 O\n0.498190 0.210159 0.892378 O\n0.998071 0.210383 0.107991 O\n0.981385 0.782455 0.889373 O\n0.481102 0.781889 0.110988 O\n",
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{
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"created_at": "2022-09-04T14:48:23.797351Z",
"structure_string": "Co4 P4 H24 N4 O20\n1.0\n4.836596 0.000000 0.000000\n0.000000 5.657462 0.000000\n0.000000 0.000000 17.824644\nCo P H N O\n4 4 24 4 20\ndirect\n0.884973 0.750000 0.238702 Co\n0.615027 0.750000 0.738702 Co\n0.115027 0.250000 0.761298 Co\n0.384973 0.250000 0.261298 Co\n0.320048 0.750000 0.346067 P\n0.179952 0.750000 0.846067 P\n0.679952 0.250000 0.653933 P\n0.820048 0.250000 0.153933 P\n0.300648 0.610908 0.151342 H\n0.199352 0.889092 0.651342 H\n0.699352 0.110908 0.848658 H\n0.800648 0.389092 0.348658 H\n0.699352 0.389092 0.848658 H\n0.800648 0.110908 0.348658 H\n0.300648 0.889092 0.151342 H\n0.199352 0.610908 0.651342 H\n0.578047 0.750000 0.480577 H\n0.921953 0.750000 0.980577 H\n0.421953 0.250000 0.519423 H\n0.078047 0.250000 0.019423 H\n0.934359 0.750000 0.478924 H\n0.565641 0.750000 0.978924 H\n0.065641 0.250000 0.521076 H\n0.434359 0.250000 0.021076 H\n0.757469 0.599160 0.546633 H\n0.742531 0.900840 0.046633 H\n0.242531 0.099160 0.453367 H\n0.257469 0.400840 0.953367 H\n0.242531 0.400840 0.453367 H\n0.257469 0.099160 0.953367 H\n0.757469 0.900840 0.546633 H\n0.742531 0.599160 0.046633 H\n0.758376 0.750000 0.513698 N\n0.741624 0.750000 0.013698 N\n0.241624 0.250000 0.486302 N\n0.258376 0.250000 0.986302 N\n0.180907 0.750000 0.144819 O\n0.319093 0.750000 0.644819 O\n0.819093 0.250000 0.855181 O\n0.680907 0.250000 0.355181 O\n0.632438 0.750000 0.334337 O\n0.867562 0.750000 0.834337 O\n0.367562 0.250000 0.665663 O\n0.132438 0.250000 0.165663 O\n0.174949 0.531993 0.307009 O\n0.325051 0.968007 0.807009 O\n0.825051 0.031993 0.692991 O\n0.674949 0.468007 0.192991 O\n0.825051 0.468007 0.692991 O\n0.674949 0.031993 0.192991 O\n0.174949 0.968007 0.307009 O\n0.325051 0.531993 0.807009 O\n0.256776 0.750000 0.431780 O\n0.243224 0.750000 0.931780 O\n0.743224 0.250000 0.568220 O\n0.756776 0.250000 0.068220 O\n",
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"volume": 487.7332040869731,
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"formula_full": "Co4 P4 H24 N4 O20",
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"energy": -345.73837683,
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},
{
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