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{
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{
"id": "mp-768471",
"created_at": "2022-09-04T14:48:16.405730Z",
"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n5.059653 0.000000 0.000000\n1.227844 10.083156 0.000000\n0.379328 2.960150 10.604145\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.263161 0.911665 0.844176 Li\n0.223124 0.552348 0.866650 Li\n0.286112 0.399335 0.349808 Li\n0.369403 0.118674 0.601844 Li\n0.630597 0.881326 0.398156 Li\n0.736839 0.088335 0.155824 Li\n0.776876 0.447652 0.133350 Li\n0.713888 0.600665 0.650192 Li\n0.188304 0.207439 0.954218 Fe\n0.186647 0.704883 0.449525 Fe\n0.811696 0.792561 0.045782 Fe\n0.813353 0.295117 0.550475 Fe\n0.274164 0.910534 0.166746 P\n0.273197 0.411771 0.668984 P\n0.725836 0.089466 0.833254 P\n0.726803 0.588229 0.331016 P\n0.253966 0.849139 0.595583 C\n0.328172 0.330974 0.109362 C\n0.746034 0.150861 0.404417 C\n0.671828 0.669026 0.890638 C\n0.021769 0.836024 0.557032 O\n0.150324 0.803182 0.118188 O\n0.115956 0.054605 0.112870 O\n0.079818 0.346533 0.071175 O\n0.272830 0.871183 0.312917 O\n0.169592 0.296218 0.621696 O\n0.244220 0.382297 0.813930 O\n0.105951 0.552371 0.609734 O\n0.426559 0.082810 0.874269 O\n0.298333 0.926916 0.663032 O\n0.410587 0.397651 0.179936 O\n0.573441 0.917190 0.125731 O\n0.488210 0.245874 0.063031 O\n0.545707 0.228617 0.445031 O\n0.431274 0.576760 0.372423 O\n0.701667 0.073084 0.336968 O\n0.511790 0.754126 0.936969 O\n0.589413 0.602349 0.820064 O\n0.568726 0.423240 0.627577 O\n0.454293 0.771383 0.554969 O\n0.884044 0.945395 0.887130 O\n0.727170 0.128817 0.687083 O\n0.849676 0.196818 0.881812 O\n0.755780 0.617703 0.186070 O\n0.978231 0.163976 0.442968 O\n0.894049 0.447629 0.390266 O\n0.830408 0.703782 0.378304 O\n0.920182 0.653467 0.928825 O\n",
"nsites": 48,
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"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
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"density": 2.758883232210936,
"density_atomic": 0.08872548055266462,
"volume": 540.9945339378436,
"volume_molar": 6.787385903675607,
"formula_full": "Li8 Fe4 P4 C4 O28",
"formula_reduced": "Li2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -356.16248314,
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"updated_at": "2021-11-28T01:38:46.554000Z",
"spacegroup": 2
},
{
"id": "mp-1208612",
"created_at": "2022-09-04T14:46:22.982985Z",
"structure_string": "Sr1 Li1 Si1\n1.0\n2.381748 -4.125308 0.000000\n2.381748 4.125308 0.000000\n0.000000 0.000000 3.756610\nSr Li Si\n1 1 1\ndirect\n0.666667 0.333333 0.500000 Sr\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.000000 Si\n",
"nsites": 3,
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"elements": [
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"Li",
"Si"
],
"chemical_system": "Li-Si-Sr",
"density": 2.7588364956271576,
"density_atomic": 0.04063899511906172,
"volume": 73.82072295859624,
"volume_molar": 14.818626155387674,
"formula_full": "Sr1 Li1 Si1",
"formula_reduced": "SrLiSi",
"formula_anonymous": "ABC",
"energy": -9.7081441,
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"updated_at": "2021-11-28T01:37:31.724000Z",
"spacegroup": 187
},
{
"id": "mp-756199",
"created_at": "2022-09-04T14:42:15.409471Z",
"structure_string": "Li3 Mn2 P2 C2 O14\n1.0\n5.035370 0.000000 0.000000\n0.009760 6.359696 0.000000\n0.615956 0.037764 8.282476\nLi Mn P C O\n3 2 2 2 14\ndirect\n0.243516 0.047335 0.273857 Li\n0.748140 0.529723 0.730234 Li\n0.234017 0.756558 0.902397 Li\n0.806032 0.746239 0.328445 Mn\n0.204245 0.244290 0.673050 Mn\n0.726363 0.250825 0.421618 P\n0.281163 0.749036 0.579340 P\n0.709124 0.749831 0.041734 C\n0.293309 0.250179 0.953254 C\n0.956343 0.752736 0.071574 O\n0.343326 0.231852 0.095621 O\n0.538709 0.767175 0.169754 O\n0.828101 0.058579 0.323473 O\n0.795385 0.440462 0.314590 O\n0.151119 0.764924 0.418525 O\n0.418429 0.228819 0.464511 O\n0.581327 0.725617 0.547480 O\n0.857038 0.265741 0.584992 O\n0.204651 0.936866 0.694554 O\n0.170539 0.561795 0.689148 O\n0.476628 0.267623 0.829878 O\n0.623892 0.728040 0.903603 O\n0.053034 0.248125 0.899204 O\n",
"nsites": 23,
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"elements": [
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],
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"density": 2.7588266750184154,
"density_atomic": 0.0867161335162287,
"volume": 265.23322785944566,
"volume_molar": 6.944660140864067,
"formula_full": "Li3 Mn2 P2 C2 O14",
"formula_reduced": "Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -174.51698603,
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"energy_uncorrected": -161.56298603,
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"updated_at": "2021-11-28T01:35:40.033000Z",
"spacegroup": 1
},
{
"id": "mp-1197629",
"created_at": "2022-09-04T14:42:50.104374Z",
"structure_string": "Sr15 Ti25 O65\n1.0\n-5.665927 0.039548 0.000000\n0.000000 0.000000 -11.836787\n0.226298 -31.870306 0.000000\nSr Ti O\n15 25 65\ndirect\n0.485078 0.000000 0.820969 Sr\n0.514922 0.000000 0.179031 Sr\n0.491492 0.662562 0.822023 Sr\n0.491492 0.337438 0.822023 Sr\n0.508508 0.337438 0.177977 Sr\n0.508508 0.662562 0.177977 Sr\n0.995610 0.000000 0.911668 Sr\n0.004390 0.000000 0.088331 Sr\n0.997539 0.673193 0.914937 Sr\n0.997539 0.326807 0.914937 Sr\n0.002461 0.326807 0.085063 Sr\n0.002461 0.673193 0.085063 Sr\n0.500000 0.000000 -0.000000 Sr\n0.500000 0.672751 -0.000000 Sr\n0.500000 0.327249 -0.000000 Sr\n0.662750 0.860948 0.728972 Ti\n0.662750 0.139052 0.728972 Ti\n0.337250 0.139052 0.271028 Ti\n0.337250 0.860948 0.271028 Ti\n0.158228 0.769041 0.724364 Ti\n0.158228 0.230959 0.724364 Ti\n0.841772 0.230959 0.275636 Ti\n0.841772 0.769041 0.275636 Ti\n0.997483 0.500000 0.746536 Ti\n0.002517 0.500000 0.253464 Ti\n0.991281 0.830908 0.825719 Ti\n0.991281 0.169092 0.825719 Ti\n0.008719 0.169092 0.174281 Ti\n0.008719 0.830908 0.174281 Ti\n0.977911 0.500000 0.834442 Ti\n0.022089 0.500000 0.165558 Ti\n0.497472 0.835311 0.911655 Ti\n0.497472 0.164689 0.911655 Ti\n0.502528 0.164689 0.088345 Ti\n0.502528 0.835311 0.088345 Ti\n0.496962 0.500000 0.915174 Ti\n0.503038 0.500000 0.084826 Ti\n0.000000 0.835491 -0.000000 Ti\n0.000000 0.164509 -0.000000 Ti\n0.000000 0.500000 -0.000000 Ti\n0.945053 0.870718 0.702879 O\n0.945053 0.129282 0.702879 O\n0.054947 0.129282 0.297121 O\n0.054947 0.870718 0.297121 O\n0.451372 0.770245 0.701218 O\n0.451372 0.229755 0.701218 O\n0.548628 0.229755 0.298782 O\n0.548628 0.770245 0.298782 O\n0.524723 0.000000 0.737094 O\n0.475277 0.000000 0.262906 O\n0.016733 0.633097 0.717369 O\n0.016733 0.366903 0.717369 O\n0.983267 0.366903 0.282631 O\n0.983267 0.633097 0.282631 O\n0.724767 0.817131 0.782521 O\n0.724767 0.182869 0.782521 O\n0.275233 0.182869 0.217479 O\n0.275233 0.817131 0.217479 O\n0.219881 0.804141 0.779590 O\n0.219881 0.195859 0.779590 O\n0.780119 0.195859 0.220410 O\n0.780119 0.804141 0.220410 O\n0.222542 0.500000 0.788403 O\n0.777458 0.500000 0.211597 O\n0.753195 0.500000 0.782027 O\n0.246805 0.500000 0.217973 O\n0.998457 0.000000 0.821850 O\n0.001543 0.000000 0.178150 O\n0.975225 0.667178 0.834600 O\n0.975225 0.332822 0.834600 O\n0.024775 0.332822 0.165400 O\n0.024775 0.667178 0.165400 O\n0.246136 0.838727 0.867017 O\n0.246136 0.161273 0.867017 O\n0.753864 0.161273 0.132983 O\n0.753864 0.838727 0.132983 O\n0.739277 0.844313 0.868653 O\n0.739277 0.155687 0.868653 O\n0.260723 0.155687 0.131347 O\n0.260723 0.844313 0.131347 O\n0.202612 0.500000 0.878072 O\n0.797388 0.500000 0.121928 O\n0.688018 0.500000 0.865124 O\n0.311982 0.500000 0.134876 O\n0.487214 0.000000 0.914937 O\n0.512786 0.000000 0.085063 O\n0.494323 0.668632 0.912804 O\n0.494323 0.331368 0.912804 O\n0.505677 0.331368 0.087196 O\n0.505677 0.668632 0.087196 O\n0.242111 0.833181 0.955800 O\n0.242111 0.166819 0.955800 O\n0.757889 0.166819 0.044200 O\n0.757889 0.833181 0.044200 O\n0.745377 0.834126 0.956506 O\n0.745377 0.165874 0.956506 O\n0.254623 0.165874 0.043494 O\n0.254623 0.834126 0.043494 O\n0.280148 0.500000 0.962751 O\n0.719852 0.500000 0.037249 O\n0.777422 0.500000 0.950986 O\n0.222578 0.500000 0.049014 O\n0.000000 0.000000 -0.000000 O\n0.000000 0.665789 -0.000000 O\n0.000000 0.334211 -0.000000 O\n",
"nsites": 105,
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"elements": [
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"O"
],
"chemical_system": "O-Sr-Ti",
"density": 2.7588140342940157,
"density_atomic": 0.04912694786239356,
"volume": 2137.3198329786123,
"volume_molar": 12.258324650797043,
"formula_full": "Sr15 Ti25 O65",
"formula_reduced": "Sr3Ti5O13",
"formula_anonymous": "A3B5C13",
"energy": -911.39413453,
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"updated_at": "2021-11-28T01:35:49.877000Z",
"spacegroup": 10
},
{
"id": "mp-1176329",
"created_at": "2022-09-04T14:41:57.013865Z",
"structure_string": "Na10 Ni4 P2 C8 O32\n1.0\n7.037422 6.958827 0.000000\n-7.037422 6.958827 0.000000\n0.000000 6.949690 6.973087\nNa Ni P C O\n10 4 2 8 32\ndirect\n0.654636 0.909398 0.257445 Na\n0.909398 0.654636 0.757445 Na\n0.088077 0.911923 0.250000 Na\n0.090247 0.344524 0.822712 Na\n0.655476 0.909753 0.677288 Na\n0.911923 0.088077 0.750000 Na\n0.344524 0.090247 0.322712 Na\n0.909753 0.655476 0.177288 Na\n0.090602 0.345364 0.242555 Na\n0.345364 0.090602 0.742555 Na\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.123121 0.876879 0.750000 P\n0.876879 0.123121 0.250000 P\n0.283856 0.715888 0.432442 C\n0.650670 0.717944 0.065408 C\n0.284112 0.716144 0.067558 C\n0.282056 0.349330 0.434592 C\n0.715888 0.283856 0.932442 C\n0.717944 0.650670 0.565408 C\n0.349330 0.282056 0.934592 C\n0.716144 0.284112 0.567558 C\n0.315367 0.940177 0.623109 O\n0.060878 0.939136 0.879327 O\n0.060864 0.939122 0.620673 O\n0.059823 0.684633 0.876891 O\n0.654477 0.695466 0.204526 O\n0.399310 0.859908 0.293949 O\n0.653619 0.860482 0.946288 O\n0.308598 0.596322 0.544022 O\n0.139241 0.694079 0.462082 O\n0.651870 0.602501 0.039631 O\n0.305921 0.860759 0.037918 O\n0.397499 0.348130 0.460369 O\n0.859908 0.399310 0.793949 O\n0.695466 0.654477 0.704526 O\n0.403678 0.691402 0.955978 O\n0.139518 0.346381 0.553712 O\n0.860482 0.653619 0.446288 O\n0.596322 0.308598 0.044022 O\n0.304534 0.345523 0.295474 O\n0.140092 0.600690 0.206051 O\n0.694079 0.139241 0.962082 O\n0.602501 0.651870 0.539631 O\n0.348130 0.397499 0.960369 O\n0.860759 0.305921 0.537918 O\n0.691402 0.403678 0.455978 O\n0.346381 0.139518 0.053712 O\n0.345523 0.304534 0.795474 O\n0.600690 0.140092 0.706051 O\n0.940177 0.315367 0.123109 O\n0.939136 0.060878 0.379327 O\n0.939122 0.060864 0.120673 O\n0.684633 0.059823 0.376891 O\n",
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],
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"density": 2.7587972257952025,
"density_atomic": 0.08199423408188586,
"volume": 682.9748533790073,
"volume_molar": 7.344590540337041,
"formula_full": "Na10 Ni4 P2 C8 O32",
"formula_reduced": "Na5Ni2P(CO4)4",
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"energy": -387.1399019800001,
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"updated_at": "2021-11-28T01:35:32.540000Z",
"spacegroup": 15
},
{
"id": "mp-766112",
"created_at": "2022-09-04T14:42:59.816575Z",
"structure_string": "Li8 Mn2 V6 P16 O56\n1.0\n8.408652 0.000000 0.000000\n0.000000 4.979700 0.000000\n0.000000 0.638782 26.775873\nLi Mn V P O\n8 2 6 16 56\ndirect\n0.362618 0.159681 0.329991 Li\n0.357674 0.158188 0.831945 Li\n0.860458 0.340408 0.418383 Li\n0.862315 0.337827 0.917073 Li\n0.362315 0.662173 0.082927 Li\n0.360458 0.659592 0.581617 Li\n0.857674 0.841812 0.168055 Li\n0.862618 0.840319 0.670009 Li\n0.000035 0.149226 0.816288 Mn\n0.500035 0.850774 0.183712 Mn\n0.999944 0.149031 0.318163 V\n0.499547 0.351424 0.432040 V\n0.497087 0.349664 0.931953 V\n0.997087 0.650336 0.068047 V\n0.999547 0.648576 0.567960 V\n0.499944 0.850969 0.681837 V\n0.179491 0.138761 0.129373 P\n0.783683 0.172455 0.021747 P\n0.181282 0.138781 0.630676 P\n0.784987 0.171005 0.521896 P\n0.281005 0.331588 0.228677 P\n0.679491 0.359787 0.119324 P\n0.289524 0.331666 0.727938 P\n0.680744 0.361105 0.619572 P\n0.180744 0.638895 0.380428 P\n0.789524 0.668334 0.272062 P\n0.179491 0.640213 0.880676 P\n0.781005 0.668412 0.771323 P\n0.284987 0.828995 0.478104 P\n0.681282 0.861219 0.369324 P\n0.283683 0.827545 0.978253 P\n0.679491 0.861239 0.870627 P\n0.843290 0.002941 0.373060 O\n0.541983 0.054563 0.379005 O\n0.682845 0.103646 0.151154 O\n0.839515 0.997575 0.876699 O\n0.537192 0.051982 0.880019 O\n0.427051 0.152936 0.231225 O\n0.676499 0.097170 0.650839 O\n0.326557 0.117756 0.462521 O\n0.155431 0.216975 0.187381 O\n0.435444 0.143853 0.727106 O\n0.697990 0.191927 0.471750 O\n0.330265 0.118334 0.963545 O\n0.653905 0.274802 0.061658 O\n0.155734 0.222033 0.688388 O\n0.695177 0.193311 0.971715 O\n0.188877 0.306643 0.278176 O\n0.930494 0.358876 0.021466 O\n0.653987 0.280137 0.561821 O\n0.830446 0.380821 0.289342 O\n0.208325 0.317722 0.778328 O\n0.169261 0.407744 0.098753 O\n0.931238 0.358050 0.521652 O\n0.817384 0.380626 0.785315 O\n0.176968 0.401160 0.598851 O\n0.041244 0.445869 0.370916 O\n0.841752 0.509275 0.121412 O\n0.342609 0.497198 0.376597 O\n0.039811 0.453802 0.871580 O\n0.539811 0.546198 0.128420 O\n0.842609 0.502802 0.623403 O\n0.341752 0.490725 0.878588 O\n0.541244 0.554131 0.629084 O\n0.676968 0.598840 0.401149 O\n0.317384 0.619374 0.214685 O\n0.431238 0.641950 0.478348 O\n0.669261 0.592256 0.901247 O\n0.708325 0.682278 0.221672 O\n0.330446 0.619179 0.710658 O\n0.153987 0.719863 0.438179 O\n0.430494 0.641124 0.978534 O\n0.688877 0.693357 0.721824 O\n0.195177 0.806689 0.028285 O\n0.655734 0.777967 0.311612 O\n0.153905 0.725198 0.938342 O\n0.830265 0.881666 0.036455 O\n0.197990 0.808073 0.528250 O\n0.935444 0.856147 0.272894 O\n0.655431 0.783025 0.812619 O\n0.826557 0.882244 0.537479 O\n0.176499 0.902830 0.349161 O\n0.927051 0.847064 0.768775 O\n0.037192 0.948018 0.119981 O\n0.339515 0.002425 0.123301 O\n0.182845 0.896354 0.848846 O\n0.041983 0.945437 0.620995 O\n0.343290 0.997059 0.626940 O\n",
"nsites": 88,
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"elements": [
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],
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