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{
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{
"id": "mp-849398",
"created_at": "2022-09-04T14:45:20.635783Z",
"structure_string": "Li20 Mn8 P12 O48\n1.0\n8.889050 0.000000 0.000000\n0.000000 8.731993 0.000000\n0.000000 8.505705 12.590380\nLi Mn P O\n20 8 12 48\ndirect\n0.901128 0.609657 0.308504 Li\n0.274959 0.625238 0.253010 Li\n0.324717 0.868494 0.035604 Li\n0.476533 0.278369 0.648364 Li\n0.225433 0.981138 0.819156 Li\n0.725433 0.018862 0.680844 Li\n0.824717 0.131506 0.464396 Li\n0.774959 0.374762 0.246990 Li\n0.401128 0.390343 0.191496 Li\n0.976533 0.721631 0.851636 Li\n0.023467 0.278369 0.148364 Li\n0.598872 0.609657 0.808504 Li\n0.225041 0.625238 0.753010 Li\n0.175283 0.868494 0.535604 Li\n0.274567 0.981138 0.319156 Li\n0.774567 0.018862 0.180844 Li\n0.523467 0.721631 0.351636 Li\n0.675283 0.131506 0.964396 Li\n0.725041 0.374762 0.746990 Li\n0.098872 0.390343 0.691496 Li\n0.957038 0.661280 0.096315 Mn\n0.457038 0.338720 0.403685 Mn\n0.050354 0.147544 0.605963 Mn\n0.550354 0.852456 0.894037 Mn\n0.449646 0.147544 0.105963 Mn\n0.949646 0.852456 0.394037 Mn\n0.542962 0.661280 0.596315 Mn\n0.042962 0.338720 0.903685 Mn\n0.748359 0.437760 0.506459 P\n0.611020 0.745079 0.152873 P\n0.892878 0.054448 0.842618 P\n0.111020 0.254921 0.347127 P\n0.392878 0.945552 0.657382 P\n0.248359 0.562240 0.993541 P\n0.751641 0.437760 0.006459 P\n0.607122 0.054448 0.342618 P\n0.888980 0.745079 0.652873 P\n0.107122 0.945552 0.157382 P\n0.388980 0.254921 0.847127 P\n0.251641 0.562240 0.493541 P\n0.133102 0.410294 0.555832 O\n0.136299 0.803090 0.126893 O\n0.315146 0.572512 0.394800 O\n0.406712 0.127774 0.805400 O\n0.620209 0.483982 0.425909 O\n0.607725 0.865873 0.029571 O\n0.766027 0.644537 0.191516 O\n0.019545 0.133614 0.757059 O\n0.740046 0.035863 0.800362 O\n0.815369 0.242556 0.545857 O\n0.478896 0.603855 0.197799 O\n0.948028 0.862971 0.934433 O\n0.978896 0.396145 0.302201 O\n0.448028 0.137029 0.565567 O\n0.266027 0.355463 0.308484 O\n0.107725 0.134127 0.470429 O\n0.315369 0.757444 0.954143 O\n0.240046 0.964137 0.699638 O\n0.519545 0.866386 0.742941 O\n0.120209 0.516018 0.074091 O\n0.815146 0.427488 0.105200 O\n0.636299 0.196910 0.373107 O\n0.906712 0.872226 0.694600 O\n0.633102 0.589706 0.944168 O\n0.366898 0.410294 0.055832 O\n0.093288 0.127774 0.305400 O\n0.363701 0.803090 0.626893 O\n0.184854 0.572512 0.894800 O\n0.879791 0.483982 0.925909 O\n0.480455 0.133614 0.257059 O\n0.759954 0.035863 0.300362 O\n0.684631 0.242556 0.045857 O\n0.892275 0.865873 0.529571 O\n0.733973 0.644537 0.691516 O\n0.551972 0.862971 0.434433 O\n0.021104 0.603855 0.697799 O\n0.051972 0.137029 0.065567 O\n0.521104 0.396145 0.802201 O\n0.184631 0.757444 0.454143 O\n0.259954 0.964137 0.199638 O\n0.980455 0.866386 0.242941 O\n0.233973 0.355463 0.808484 O\n0.392275 0.134127 0.970429 O\n0.379791 0.516018 0.574091 O\n0.593288 0.872226 0.194600 O\n0.684854 0.427488 0.605200 O\n0.863701 0.196910 0.873107 O\n0.866898 0.589706 0.444168 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9191728625044666,
"density_atomic": 0.09004821453703173,
"volume": 977.2542459885263,
"volume_molar": 6.687684804148376,
"formula_full": "Li20 Mn8 P12 O48",
"formula_reduced": "Li5Mn2(PO4)3",
"formula_anonymous": "A2B3C5D12",
"energy": -646.8364561100001,
"energy_per_atom": -7.3504142739772735,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -600.51645611,
"band_gap": 4.1097,
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"is_magnetic": true,
"total_magnetization": 40.0480562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.155000Z",
"spacegroup": 14
},
{
"id": "mp-849399",
"created_at": "2022-09-04T14:45:29.002470Z",
"structure_string": "Mn10 O5 F15\n1.0\n4.850589 0.000000 0.000000\n0.157268 5.811157 0.000000\n0.294071 2.719730 13.409937\nMn O F\n10 5 15\ndirect\n0.472610 0.498745 0.012557 Mn\n0.502722 0.699482 0.400374 Mn\n0.499645 0.306506 0.599178 Mn\n0.495782 0.094132 0.200792 Mn\n0.545774 0.912617 0.792637 Mn\n0.994702 0.602012 0.201874 Mn\n0.998790 0.198089 0.399989 Mn\n0.981888 0.388036 0.802321 Mn\n0.016248 0.799907 0.601560 Mn\n0.987503 0.997240 0.989475 Mn\n0.804677 0.078209 0.856703 O\n0.683793 0.792168 0.262707 O\n0.693582 0.005222 0.657905 O\n0.302318 0.399173 0.146631 O\n0.318066 0.607802 0.535957 O\n0.794963 0.282937 0.260917 F\n0.797221 0.491997 0.659857 F\n0.804253 0.674850 0.059423 F\n0.802333 0.876545 0.460918 F\n0.697371 0.172541 0.063281 F\n0.694825 0.376760 0.460522 F\n0.689219 0.567042 0.871701 F\n0.303820 0.020572 0.338697 F\n0.320434 0.830734 0.930754 F\n0.296035 0.232889 0.734779 F\n0.206866 0.118140 0.538470 F\n0.196137 0.523816 0.340739 F\n0.195918 0.916781 0.131008 F\n0.197012 0.321585 0.941400 F\n0.205490 0.713472 0.746874 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.0167925616469295,
"density_atomic": 0.07936653691781982,
"volume": 377.993058095297,
"volume_molar": 7.587758007175787,
"formula_full": "Mn10 O5 F15",
"formula_reduced": "Mn2OF3",
"formula_anonymous": "AB2C3",
"energy": -223.14961346,
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"updated_at": "2021-11-28T01:37:02.433000Z",
"spacegroup": 1
},
{
"id": "mp-849403",
"created_at": "2022-09-04T14:46:53.992551Z",
"structure_string": "Li8 Fe20 F68\n1.0\n3.758418 -12.499104 0.000000\n3.758418 12.499104 0.000000\n0.000000 0.000000 14.961753\nLi Fe F\n8 20 68\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.694073 0.305927 0.750000 Li\n0.749600 0.250400 0.555840 Li\n0.749600 0.250400 0.944160 Li\n0.305927 0.694073 0.250000 Li\n0.250400 0.749600 0.444160 Li\n0.250400 0.749600 0.055840 Li\n0.882772 0.619781 0.124300 Fe\n0.882772 0.619781 0.375700 Fe\n0.750025 0.745090 0.250000 Fe\n0.874363 0.623694 0.880273 Fe\n0.874363 0.623694 0.619727 Fe\n0.376306 0.125637 0.619727 Fe\n0.376306 0.125637 0.880273 Fe\n0.619781 0.882772 0.624300 Fe\n0.619781 0.882772 0.875700 Fe\n0.254910 0.249975 0.250000 Fe\n0.745090 0.750025 0.750000 Fe\n0.380219 0.117228 0.375700 Fe\n0.380219 0.117228 0.124300 Fe\n0.623694 0.874363 0.380273 Fe\n0.623694 0.874363 0.119727 Fe\n0.125637 0.376306 0.380273 Fe\n0.125637 0.376306 0.119727 Fe\n0.249975 0.254910 0.750000 Fe\n0.117228 0.380219 0.624300 Fe\n0.117228 0.380219 0.875700 Fe\n0.014222 0.614006 0.089419 F\n0.014222 0.614006 0.410581 F\n0.857254 0.756499 0.843969 F\n0.857254 0.756499 0.656031 F\n0.901488 0.701463 0.498170 F\n0.901488 0.701463 0.001830 F\n0.754130 0.645226 0.156354 F\n0.754130 0.645226 0.343646 F\n0.872204 0.482114 0.904953 F\n0.872204 0.482114 0.595047 F\n0.855635 0.554424 0.250000 F\n0.839225 0.550019 0.750000 F\n0.600849 0.399151 0.609423 F\n0.886036 0.113964 0.848038 F\n0.641694 0.358306 0.408765 F\n0.978414 0.021586 0.750000 F\n0.854838 0.145162 0.360485 F\n0.886036 0.113964 0.651962 F\n0.521607 0.478393 0.750000 F\n0.854838 0.145162 0.139515 F\n0.600849 0.399151 0.890577 F\n0.641694 0.358306 0.091235 F\n0.614006 0.014222 0.910581 F\n0.614006 0.014222 0.589419 F\n0.449981 0.160775 0.750000 F\n0.756499 0.857254 0.343969 F\n0.756499 0.857254 0.156031 F\n0.445576 0.144365 0.250000 F\n0.517886 0.127796 0.904953 F\n0.517886 0.127796 0.595047 F\n0.701463 0.901488 0.998170 F\n0.701463 0.901488 0.501830 F\n0.354774 0.245870 0.156354 F\n0.354774 0.245870 0.343646 F\n0.645226 0.754130 0.843646 F\n0.645226 0.754130 0.656354 F\n0.298537 0.098512 0.498170 F\n0.298537 0.098512 0.001830 F\n0.482114 0.872204 0.404953 F\n0.482114 0.872204 0.095047 F\n0.554424 0.855635 0.750000 F\n0.243501 0.142746 0.843969 F\n0.243501 0.142746 0.656031 F\n0.550019 0.839225 0.250000 F\n0.385994 0.985778 0.410581 F\n0.385994 0.985778 0.089419 F\n0.113964 0.886036 0.348038 F\n0.478393 0.521607 0.250000 F\n0.021586 0.978414 0.250000 F\n0.399151 0.600849 0.390577 F\n0.399151 0.600849 0.109423 F\n0.358306 0.641694 0.591235 F\n0.358306 0.641694 0.908765 F\n0.113964 0.886036 0.151962 F\n0.145162 0.854838 0.639515 F\n0.145162 0.854838 0.860485 F\n0.160775 0.449981 0.250000 F\n0.144365 0.445576 0.750000 F\n0.127796 0.517886 0.404953 F\n0.127796 0.517886 0.095047 F\n0.245870 0.354774 0.656354 F\n0.245870 0.354774 0.843646 F\n0.098512 0.298537 0.501830 F\n0.098512 0.298537 0.998170 F\n0.142746 0.243501 0.343969 F\n0.142746 0.243501 0.156031 F\n0.985778 0.385994 0.589419 F\n0.985778 0.385994 0.910581 F\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.911049960508012,
"density_atomic": 0.06829278056379158,
"volume": 1405.7122759898082,
"volume_molar": 8.818122077156866,
"formula_full": "Li8 Fe20 F68",
"formula_reduced": "Li2Fe5F17",
"formula_anonymous": "A2B5C17",
"energy": -569.89131563,
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"updated_at": "2021-11-28T01:37:44.035000Z",
"spacegroup": 63
},
{
"id": "mp-849405",
"created_at": "2022-09-04T14:44:26.492796Z",
"structure_string": "Li8 Cu4 Ni10 O24\n1.0\n2.718258 -4.515820 0.026341\n7.336337 4.416041 0.000000\n-0.643499 1.069041 9.491158\nLi Cu Ni O\n8 4 10 24\ndirect\n0.745515 0.090958 0.504287 Li\n0.246616 0.396796 0.991918 Li\n0.491609 0.424171 0.739942 Li\n0.761026 0.415683 0.509217 Li\n0.008391 0.924171 0.760058 Li\n0.754485 0.590958 0.995713 Li\n0.253384 0.896796 0.508082 Li\n0.738974 0.915683 0.990783 Li\n0.999031 0.256463 0.751165 Cu\n0.498775 0.238279 0.244872 Cu\n0.001225 0.738279 0.255128 Cu\n0.500969 0.756463 0.748835 Cu\n0.007482 0.078794 0.248470 Ni\n0.495787 0.091252 0.749895 Ni\n0.250175 0.255021 0.501642 Ni\n0.995185 0.410611 0.251560 Ni\n0.745037 0.250541 0.995012 Ni\n0.004213 0.591252 0.750105 Ni\n0.492518 0.578794 0.251530 Ni\n0.249825 0.755021 0.998358 Ni\n0.754963 0.750541 0.504988 Ni\n0.504815 0.910611 0.248440 Ni\n0.123362 0.107503 0.633105 O\n0.380379 0.083533 0.357321 O\n0.066053 0.257189 0.117871 O\n0.643663 0.080201 0.144224 O\n0.431906 0.251073 0.878259 O\n0.854902 0.106792 0.860750 O\n0.105770 0.412782 0.638081 O\n0.570571 0.247555 0.611811 O\n0.375279 0.389898 0.357582 O\n0.926711 0.250483 0.385777 O\n0.614612 0.394807 0.130547 O\n0.119621 0.583533 0.142679 O\n0.901866 0.418383 0.865424 O\n0.376638 0.607503 0.866895 O\n0.068094 0.751073 0.621741 O\n0.645098 0.606792 0.639250 O\n0.433947 0.757189 0.382129 O\n0.856337 0.580201 0.355776 O\n0.124721 0.889898 0.142418 O\n0.573289 0.750483 0.114223 O\n0.394230 0.912782 0.861919 O\n0.929429 0.747555 0.888189 O\n0.598134 0.918383 0.634576 O\n0.885388 0.894807 0.369453 O\n",
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],
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"density": 4.961005384891612,
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"volume": 428.6507747398716,
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"formula_full": "Li8 Cu4 Ni10 O24",
"formula_reduced": "Li4Cu2Ni5O12",
"formula_anonymous": "A2B4C5D12",
"energy": -268.88679699,
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"updated_at": "2021-11-28T01:36:38.810000Z",
"spacegroup": 4
},
{
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{
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{
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{
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}