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{
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{
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"structure_string": "Ni4 H56 C12 N4 Cl12 O8\n1.0\n7.109295 0.000000 0.000000\n0.000000 9.022154 0.000000\n0.000000 0.000000 16.670155\nNi H C N Cl O\n4 56 12 4 12 8\ndirect\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.304100 0.708672 0.945919 H\n0.121839 0.497787 0.136994 H\n0.378161 0.497787 0.136994 H\n0.250000 0.204931 0.040487 H\n0.069284 0.227017 0.486532 H\n0.878161 0.502213 0.863006 H\n0.453198 0.300922 0.291421 H\n0.621839 0.997787 0.363006 H\n0.090965 0.142174 0.230200 H\n0.546802 0.699078 0.708579 H\n0.538452 0.201550 0.689391 H\n0.621839 0.502213 0.863006 H\n0.961548 0.201550 0.689391 H\n0.909035 0.642174 0.269800 H\n0.121839 0.002213 0.636994 H\n0.930716 0.772983 0.513468 H\n0.804100 0.208672 0.554081 H\n0.038452 0.701550 0.810609 H\n0.069284 0.272983 0.986532 H\n0.750000 0.443549 0.776378 H\n0.453198 0.199078 0.791421 H\n0.953198 0.699078 0.708579 H\n0.695900 0.291328 0.054081 H\n0.250000 0.556451 0.223622 H\n0.750000 0.704931 0.459513 H\n0.250000 0.943549 0.723622 H\n0.546802 0.800922 0.208579 H\n0.878161 0.997787 0.363006 H\n0.304100 0.791328 0.445919 H\n0.046802 0.199078 0.791421 H\n0.750000 0.795069 0.959513 H\n0.590965 0.642174 0.269800 H\n0.195900 0.708672 0.945919 H\n0.750000 0.056451 0.276378 H\n0.038452 0.798450 0.310609 H\n0.430716 0.227017 0.486532 H\n0.409035 0.142174 0.230200 H\n0.953198 0.800922 0.208579 H\n0.569284 0.727017 0.013468 H\n0.090965 0.357826 0.730200 H\n0.909035 0.857826 0.769800 H\n0.250000 0.295069 0.540487 H\n0.461548 0.798450 0.310609 H\n0.930716 0.727017 0.013468 H\n0.409035 0.357826 0.730200 H\n0.804100 0.291328 0.054081 H\n0.461548 0.701550 0.810609 H\n0.046802 0.300922 0.291421 H\n0.961548 0.298450 0.189391 H\n0.430716 0.272983 0.986532 H\n0.378161 0.002213 0.636994 H\n0.695900 0.208672 0.554081 H\n0.538452 0.298450 0.189391 H\n0.590965 0.857826 0.769800 H\n0.195900 0.791328 0.445919 H\n0.569284 0.772983 0.513468 H\n0.076312 0.262882 0.229159 C\n0.576312 0.762882 0.270841 C\n0.250000 0.021973 0.672240 C\n0.423688 0.237118 0.729159 C\n0.923688 0.737118 0.770841 C\n0.576312 0.737118 0.770841 C\n0.750000 0.978027 0.327760 C\n0.750000 0.521973 0.827760 C\n0.423688 0.262882 0.229159 C\n0.250000 0.478027 0.172240 C\n0.923688 0.762882 0.270841 C\n0.076312 0.237118 0.729159 C\n0.250000 0.329824 0.204015 N\n0.250000 0.170176 0.704015 N\n0.750000 0.670176 0.795985 N\n0.750000 0.829824 0.295985 N\n0.750000 0.560333 0.103560 Cl\n0.750000 0.505476 0.605857 Cl\n0.250000 0.595588 0.590842 Cl\n0.250000 0.904412 0.090842 Cl\n0.750000 0.404412 0.409158 Cl\n0.250000 0.494524 0.394143 Cl\n0.250000 0.005476 0.894143 Cl\n0.750000 0.095588 0.909158 Cl\n0.250000 0.060333 0.396440 Cl\n0.750000 0.939667 0.603560 Cl\n0.750000 0.994524 0.105857 Cl\n0.250000 0.439667 0.896440 Cl\n0.419791 0.206297 0.032757 O\n0.419791 0.293703 0.532757 O\n0.580209 0.706297 0.467243 O\n0.080209 0.293703 0.532757 O\n0.919791 0.793703 0.967243 O\n0.080209 0.206297 0.032757 O\n0.580209 0.793703 0.967243 O\n0.919791 0.706297 0.467243 O\n",
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{
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"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.698885 -0.017028 -0.012023\n4.366119 7.523827 -0.012020\n4.366118 2.508653 7.093286\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.249890 0.249890 0.249890 Mg\n0.128039 0.128039 0.128038 Fe\n0.372628 0.372628 0.372628 Fe\n0.647488 0.647489 0.647488 Fe\n0.999419 0.999423 0.999423 Ni\n0.505603 0.505601 0.505602 Ni\n0.853511 0.853511 0.853511 Sb\n0.042655 0.745480 0.457551 P\n0.457552 0.042655 0.745480 P\n0.745480 0.457552 0.042655 P\n0.253413 0.546629 0.946229 P\n0.546629 0.946229 0.253413 P\n0.946230 0.253413 0.546629 P\n0.115760 0.297607 0.505733 O\n0.297607 0.505732 0.115760 O\n0.038473 0.896204 0.261784 O\n0.505733 0.115760 0.297607 O\n0.981622 0.850489 0.595248 O\n0.243978 0.608175 0.453452 O\n0.261784 0.038473 0.896204 O\n0.453452 0.243978 0.608176 O\n0.199646 0.380738 0.994912 O\n0.608176 0.453451 0.243979 O\n0.082980 0.745221 0.931748 O\n0.380738 0.994911 0.199646 O\n0.595249 0.981622 0.850489 O\n0.896204 0.261785 0.038473 O\n0.407230 0.576791 0.750892 O\n0.850488 0.595249 0.981622 O\n0.576791 0.750892 0.407230 O\n0.745221 0.931748 0.082980 O\n0.750892 0.407230 0.576790 O\n0.994912 0.199646 0.380738 O\n0.531674 0.904285 0.646821 O\n0.931748 0.082980 0.745221 O\n0.646821 0.531675 0.904285 O\n0.904285 0.646822 0.531675 O\n",
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{
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"structure_string": "Ca2 Ti1 Al1 Si2 O9 F1\n1.0\n5.425061 0.000000 0.000000\n-1.472928 5.267969 0.000000\n-1.777073 -2.404337 6.493706\nCa Ti Al Si O F\n2 1 1 2 9 1\ndirect\n0.170999 0.840099 0.755699 Ca\n0.828746 0.161486 0.244372 Ca\n0.506173 0.493365 0.478182 Ti\n0.501059 0.498894 0.004191 Al\n0.178492 0.810200 0.244715 Si\n0.820047 0.190797 0.756848 Si\n0.606408 0.196923 0.884539 O\n0.187924 0.609841 0.385285 O\n0.390377 0.804120 0.114695 O\n0.813848 0.392652 0.618596 O\n0.253039 0.120048 0.407718 O\n0.130017 0.259405 0.907997 O\n0.743721 0.879348 0.598649 O\n0.869600 0.741465 0.090275 O\n0.569540 0.428943 0.246521 O\n0.430009 0.572415 0.761718 F\n",
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{
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"structure_string": "Li2 V2 Cr2 P4 H4 O20\n1.0\n5.208198 0.000000 0.000000\n-2.492084 6.933405 0.000000\n-1.209491 -3.289736 9.867195\nLi V Cr P H O\n2 2 2 4 4 20\ndirect\n0.575619 0.647651 0.792404 Li\n0.424381 0.352349 0.207596 Li\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.498755 0.046423 0.823475 P\n0.997221 0.445902 0.675277 P\n0.002779 0.554098 0.324723 P\n0.501245 0.953577 0.176525 P\n0.323232 0.314835 0.968091 H\n0.164322 0.175573 0.513222 H\n0.835678 0.824427 0.486778 H\n0.676768 0.685165 0.031909 H\n0.822878 0.696395 0.978354 O\n0.637917 0.282081 0.903934 O\n0.116707 0.482189 0.828395 O\n0.247084 0.950542 0.878782 O\n0.711256 0.945325 0.837043 O\n0.775802 0.539509 0.666250 O\n0.256714 0.555194 0.626350 O\n0.399656 0.020464 0.672468 O\n0.877425 0.215225 0.594092 O\n0.344186 0.203546 0.484699 O\n0.655814 0.796454 0.515301 O\n0.122575 0.784775 0.405908 O\n0.600344 0.979536 0.327532 O\n0.743286 0.444806 0.373650 O\n0.224198 0.460491 0.333750 O\n0.288744 0.054675 0.162957 O\n0.752916 0.049458 0.121218 O\n0.883293 0.517811 0.171605 O\n0.362083 0.717919 0.096066 O\n0.177122 0.303605 0.021646 O\n",
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{
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"id": "mp-772507",
"created_at": "2022-09-04T14:40:26.822835Z",
"structure_string": "Na6 Li6 Mn4 P4 C4 O28\n1.0\n6.772614 0.000000 0.000000\n-0.178396 8.772490 0.000000\n-0.036243 -0.165021 10.182383\nNa Li Mn P C O\n6 6 4 4 4 28\ndirect\n0.240480 0.917335 0.877224 Na\n0.501259 0.746165 0.623940 Na\n0.997835 0.746210 0.126374 Na\n0.501329 0.744433 0.124961 Na\n0.500814 0.253680 0.875327 Na\n0.499562 0.253803 0.375975 Na\n0.234725 0.915885 0.375320 Li\n0.024880 0.726539 0.612916 Li\n0.974909 0.273102 0.887806 Li\n0.983305 0.268317 0.383295 Li\n0.773798 0.087984 0.626552 Li\n0.763264 0.092373 0.127506 Li\n0.750371 0.638182 0.884424 Mn\n0.753845 0.641300 0.389769 Mn\n0.245486 0.353196 0.612165 Mn\n0.243833 0.357527 0.111431 Mn\n0.239159 0.584885 0.849857 P\n0.246469 0.591136 0.355122 P\n0.758863 0.405723 0.645238 P\n0.752173 0.403599 0.146117 P\n0.760881 0.955239 0.865738 C\n0.760573 0.955780 0.367062 C\n0.238817 0.043441 0.626717 C\n0.246286 0.059839 0.142960 C\n0.222557 0.898756 0.647461 O\n0.255334 0.914793 0.164928 O\n0.753781 0.916958 0.989193 O\n0.752226 0.915882 0.489401 O\n0.751582 0.850365 0.773827 O\n0.754286 0.851060 0.274022 O\n0.064922 0.681666 0.900038 O\n0.432611 0.672354 0.890183 O\n0.073700 0.695120 0.400179 O\n0.438912 0.678809 0.396276 O\n0.228362 0.573117 0.696498 O\n0.770831 0.570892 0.590454 O\n0.241797 0.572638 0.202402 O\n0.746801 0.564539 0.085177 O\n0.231815 0.420238 0.905010 O\n0.775171 0.419904 0.798323 O\n0.231164 0.429113 0.413808 O\n0.774897 0.424592 0.298441 O\n0.563233 0.320620 0.608202 O\n0.926628 0.303121 0.591893 O\n0.562404 0.307673 0.114253 O\n0.924794 0.306669 0.091944 O\n0.246049 0.139636 0.726041 O\n0.234042 0.154730 0.241362 O\n0.248570 0.094511 0.507358 O\n0.248930 0.112031 0.023818 O\n0.776618 0.097027 0.832052 O\n0.775065 0.097513 0.333662 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7977217896631306,
"density_atomic": 0.0859557054986656,
"volume": 604.9627502715019,
"volume_molar": 7.006097762868679,
"formula_full": "Na6 Li6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -377.19769897,
"energy_per_atom": -7.25380190326923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.28969897,
"band_gap": 3.487,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0042962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.333000Z",
"spacegroup": 1
}
]
}