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{
"id": "mp-757358",
"created_at": "2022-09-04T14:44:27.729181Z",
"structure_string": "Li4 Mn4 P4 O20\n1.0\n10.249253 0.000000 0.000000\n0.000000 4.967144 0.000000\n0.000000 2.747946 6.668428\nLi Mn P O\n4 4 4 20\ndirect\n0.403218 0.960455 0.666268 Li\n0.903218 0.039545 0.833732 Li\n0.096782 0.960455 0.166268 Li\n0.596782 0.039545 0.333732 Li\n0.571457 0.446329 0.680655 Mn\n0.071457 0.553671 0.819345 Mn\n0.928543 0.446329 0.180655 Mn\n0.428543 0.553671 0.319345 Mn\n0.150783 0.191209 0.529515 P\n0.349217 0.191209 0.029515 P\n0.650783 0.808791 0.970485 P\n0.849217 0.808791 0.470485 P\n0.719084 0.646569 0.524050 O\n0.188525 0.864778 0.644323 O\n0.538423 0.267514 0.500078 O\n0.925707 0.782515 0.663405 O\n0.067197 0.302970 0.663123 O\n0.425707 0.217485 0.836595 O\n0.688525 0.135222 0.855677 O\n0.219084 0.353431 0.975950 O\n0.567197 0.697030 0.836877 O\n0.961577 0.267514 0.000078 O\n0.038423 0.732486 0.999922 O\n0.432803 0.302970 0.163123 O\n0.780916 0.646569 0.024050 O\n0.311475 0.864778 0.144323 O\n0.574293 0.782515 0.163405 O\n0.932803 0.697030 0.336877 O\n0.074293 0.217485 0.336595 O\n0.461577 0.732486 0.499922 O\n0.811475 0.135222 0.355677 O\n0.280916 0.353431 0.475950 O\n",
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"elements": [
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],
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"volume": 339.48643891625716,
"volume_molar": 6.388859753952632,
"formula_full": "Li4 Mn4 P4 O20",
"formula_reduced": "LiMnPO5",
"formula_anonymous": "ABCD5",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.097000Z",
"spacegroup": 14
},
{
"id": "mp-757357",
"created_at": "2022-09-04T14:46:22.711460Z",
"structure_string": "Li6 Fe1 O5 F1\n1.0\n5.499696 0.000000 0.000000\n2.554117 4.884163 0.000000\n2.464065 1.620850 4.723540\nLi Fe O F\n6 1 5 1\ndirect\n0.711039 0.477453 0.063174 Li\n0.505485 0.081989 0.749922 Li\n0.916750 0.301997 0.504630 Li\n0.073643 0.709645 0.476814 Li\n0.518867 0.923201 0.270369 Li\n0.274137 0.490384 0.926014 Li\n0.027175 0.989961 0.963162 Fe\n0.350484 0.801710 0.094712 O\n0.913138 0.661882 0.199826 O\n0.207836 0.893159 0.639563 O\n0.105181 0.339712 0.792873 O\n0.661518 0.212809 0.910833 O\n0.769743 0.116460 0.390546 F\n",
"nsites": 13,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.5714919509419705,
"density_atomic": 0.10245824707666337,
"volume": 126.8809526896637,
"volume_molar": 5.877653514308118,
"formula_full": "Li6 Fe1 O5 F1",
"formula_reduced": "Li6FeO5F",
"formula_anonymous": "ABC5D6",
"energy": -72.6361195,
"energy_per_atom": -5.587393807692308,
"energy_above_hull": null,
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"energy_uncorrected": -66.4831195,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.207000Z",
"spacegroup": 1
},
{
"id": "mp-757356",
"created_at": "2022-09-04T14:44:16.584302Z",
"structure_string": "Li8 Cr4 P8 O28\n1.0\n-6.491938 0.000000 0.000000\n2.599221 8.851784 0.000000\n-0.008725 -4.338259 -9.893443\nLi Cr P O\n8 4 8 28\ndirect\n0.033868 0.183332 0.505380 Li\n0.630678 0.076818 0.623336 Li\n0.591293 0.509431 0.969800 Li\n0.152909 0.101841 0.123332 Li\n0.160873 0.489505 0.043128 Li\n0.874969 0.895623 0.888393 Li\n0.360515 0.925435 0.376977 Li\n0.952581 0.834910 0.504189 Li\n0.358912 0.507947 0.735637 Cr\n0.726359 0.096534 0.219918 Cr\n0.280467 0.894845 0.775698 Cr\n0.628315 0.481671 0.252782 Cr\n0.084437 0.183994 0.790729 P\n0.704766 0.187310 0.935872 P\n0.557528 0.283200 0.462100 P\n0.125891 0.442969 0.298960 P\n0.863923 0.547875 0.697703 P\n0.439557 0.712656 0.531884 P\n0.303195 0.803259 0.062955 P\n0.920619 0.805753 0.205274 P\n0.113742 0.062696 0.849562 O\n0.565010 0.079628 0.798503 O\n0.291873 0.322750 0.810134 O\n0.960399 0.094360 0.647745 O\n0.028019 0.458065 0.696790 O\n0.936334 0.282341 0.895744 O\n0.641720 0.145244 0.468921 O\n0.035813 0.262398 0.282407 O\n0.344740 0.283066 0.518850 O\n0.374075 0.655034 0.976459 O\n0.558102 0.274884 0.314305 O\n0.688322 0.533291 0.792274 O\n0.757972 0.080784 0.002366 O\n0.257577 0.537747 0.448591 O\n0.736484 0.459480 0.545432 O\n0.249631 0.905928 0.993204 O\n0.292941 0.456638 0.198481 O\n0.437789 0.715445 0.677944 O\n0.627336 0.328820 0.025114 O\n0.649603 0.709716 0.472686 O\n0.965902 0.729676 0.720520 O\n0.358890 0.853599 0.529143 O\n0.077667 0.709333 0.107359 O\n0.956425 0.525010 0.293916 O\n0.036387 0.894342 0.349858 O\n0.710240 0.667746 0.179587 O\n0.444670 0.914038 0.199200 O\n0.899531 0.928840 0.145615 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.801847146666231,
"density_atomic": 0.08442840992083876,
"volume": 568.5290063499415,
"volume_molar": 7.132836879963086,
"formula_full": "Li8 Cr4 P8 O28",
"formula_reduced": "Li2CrP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -360.55428158,
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"updated_at": "2021-11-28T01:36:36.648000Z",
"spacegroup": 1
},
{
"id": "mp-757355",
"created_at": "2022-09-04T14:46:41.548650Z",
"structure_string": "Li4 Mn2 Cr2 P4 O16\n1.0\n0.061192 0.000004 4.783249\n10.421631 0.000018 0.133800\n0.000011 6.258385 0.000005\nLi Mn Cr P O\n4 2 2 4 16\ndirect\n0.999989 0.999981 0.999990 Li\n0.999988 0.999980 0.500008 Li\n0.499956 0.500020 0.999986 Li\n0.499955 0.500020 0.500012 Li\n0.027113 0.718345 0.750006 Mn\n0.972863 0.281603 0.249999 Mn\n0.452391 0.216415 0.750000 Cr\n0.547580 0.783678 0.249996 Cr\n0.418570 0.089474 0.250000 P\n0.581419 0.910501 0.750006 P\n0.908236 0.404215 0.749998 P\n0.091846 0.595828 0.250000 P\n0.696397 0.049580 0.750001 O\n0.303592 0.950370 0.250001 O\n0.739993 0.092230 0.249999 O\n0.260015 0.907781 0.750001 O\n0.232685 0.396062 0.749998 O\n0.767343 0.603970 0.249999 O\n0.210122 0.455254 0.249999 O\n0.789850 0.544734 0.749999 O\n0.281949 0.159554 0.053251 O\n0.281950 0.159554 0.446746 O\n0.718012 0.840419 0.553212 O\n0.718009 0.840422 0.946790 O\n0.781009 0.337761 0.549274 O\n0.781009 0.337761 0.950724 O\n0.219079 0.662244 0.049292 O\n0.219080 0.662244 0.450711 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-O-P",
"density": 3.308666575316058,
"density_atomic": 0.08976528419494491,
"volume": 311.924595918305,
"volume_molar": 6.708763654021978,
"formula_full": "Li4 Mn2 Cr2 P4 O16",
"formula_reduced": "Li2MnCr(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -218.89862956,
"energy_per_atom": -7.817808198571428,
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"total_magnetization": 3e-07,
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"updated_at": "2021-11-28T01:37:43.947000Z",
"spacegroup": 11
},
{
"id": "mp-757353",
"created_at": "2022-09-04T14:41:47.793639Z",
"structure_string": "Li2 V2 P8 O24\n1.0\n8.478700 0.000000 0.000000\n0.000000 7.286632 0.000000\n0.000000 0.446806 7.761529\nLi V P O\n2 2 8 24\ndirect\n0.695579 0.742312 0.857113 Li\n0.195579 0.257688 0.142887 Li\n0.495976 0.742828 0.331751 V\n0.995976 0.257172 0.668249 V\n0.289919 0.913240 0.974439 P\n0.879297 0.935122 0.373533 P\n0.070025 0.648351 0.807406 P\n0.125679 0.630711 0.443990 P\n0.625679 0.369289 0.556010 P\n0.570025 0.351649 0.192594 P\n0.379297 0.064878 0.626467 P\n0.789919 0.086760 0.025561 P\n0.399222 0.934591 0.800816 O\n0.422928 0.949638 0.480984 O\n0.911522 0.733657 0.805261 O\n0.686474 0.924092 0.016117 O\n0.723127 0.839033 0.380570 O\n0.190554 0.727512 0.943487 O\n0.397044 0.863850 0.121610 O\n0.018187 0.786328 0.345833 O\n0.162012 0.708925 0.628237 O\n0.276415 0.619576 0.345364 O\n0.083163 0.441155 0.836605 O\n0.536547 0.549088 0.535407 O\n0.036547 0.450912 0.464593 O\n0.583163 0.558845 0.163395 O\n0.776415 0.380424 0.654636 O\n0.662012 0.291075 0.371763 O\n0.518187 0.213672 0.654167 O\n0.897044 0.136150 0.878390 O\n0.690554 0.272488 0.056513 O\n0.223127 0.160967 0.619430 O\n0.186474 0.075908 0.983883 O\n0.411522 0.266343 0.194739 O\n0.922928 0.050362 0.519016 O\n0.899222 0.065409 0.199184 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.5886929908590943,
"density_atomic": 0.07507565165490133,
"volume": 479.516317293927,
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"formula_full": "Li2 V2 P8 O24",
"formula_reduced": "LiV(PO3)4",
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"energy": -277.72931873,
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"updated_at": "2021-11-28T01:35:23.856000Z",
"spacegroup": 4
},
{
"id": "mp-757351",
"created_at": "2022-09-04T14:46:25.472779Z",
"structure_string": "Li16 Fe8 P16 O64\n1.0\n9.150787 0.000000 0.000000\n0.000000 9.238510 0.000000\n0.000000 0.000000 13.741938\nLi Fe P O\n16 8 16 64\ndirect\n0.783490 0.960401 0.373167 Li\n0.716510 0.960401 0.873167 Li\n0.045605 0.774050 0.374164 Li\n0.454395 0.774050 0.874164 Li\n0.954395 0.725950 0.874164 Li\n0.545605 0.725950 0.374164 Li\n0.283490 0.539599 0.373167 Li\n0.216510 0.539599 0.873167 Li\n0.783490 0.460401 0.126833 Li\n0.716510 0.460401 0.626833 Li\n0.454395 0.274050 0.625836 Li\n0.045605 0.274050 0.125836 Li\n0.954395 0.225950 0.625836 Li\n0.545605 0.225950 0.125836 Li\n0.216510 0.039599 0.626833 Li\n0.283490 0.039599 0.126833 Li\n0.895159 0.859819 0.125312 Fe\n0.604841 0.859819 0.625312 Fe\n0.395159 0.640181 0.125312 Fe\n0.104841 0.640181 0.625312 Fe\n0.895159 0.359819 0.374688 Fe\n0.604841 0.359819 0.874688 Fe\n0.395159 0.140181 0.374688 Fe\n0.104841 0.140181 0.874688 Fe\n0.933399 0.925888 0.722632 P\n0.566601 0.925888 0.222632 P\n0.313317 0.838819 0.490336 P\n0.186683 0.838819 0.990336 P\n0.813317 0.661181 0.490336 P\n0.686683 0.661181 0.990336 P\n0.433399 0.574112 0.722632 P\n0.066601 0.574112 0.222632 P\n0.566601 0.425888 0.277368 P\n0.933399 0.425888 0.777368 P\n0.313317 0.338819 0.009664 P\n0.186683 0.338819 0.509664 P\n0.813317 0.161181 0.009664 P\n0.686683 0.161181 0.509664 P\n0.433399 0.074112 0.777368 P\n0.066601 0.074112 0.277368 P\n0.300506 0.005478 0.474476 O\n0.199494 0.005478 0.974476 O\n0.999333 0.977073 0.354485 O\n0.500667 0.977073 0.854485 O\n0.533540 0.979512 0.329058 O\n0.966460 0.979512 0.829058 O\n0.762717 0.921417 0.719846 O\n0.737283 0.921417 0.219846 O\n0.275834 0.811864 0.084754 O\n0.224166 0.811864 0.584754 O\n0.475973 0.798051 0.510543 O\n0.024027 0.798051 0.010543 O\n0.995441 0.768834 0.720099 O\n0.504559 0.768834 0.220099 O\n0.260877 0.753235 0.402423 O\n0.239123 0.753235 0.902423 O\n0.760877 0.746765 0.402423 O\n0.739123 0.746765 0.902423 O\n0.004559 0.731166 0.220099 O\n0.495441 0.731166 0.720099 O\n0.975973 0.701949 0.510543 O\n0.524027 0.701949 0.010543 O\n0.775834 0.688136 0.084754 O\n0.724166 0.688136 0.584754 O\n0.262717 0.578583 0.719846 O\n0.237283 0.578583 0.219846 O\n0.466460 0.520488 0.829058 O\n0.033540 0.520488 0.329058 O\n0.499333 0.522927 0.354485 O\n0.000667 0.522927 0.854485 O\n0.800506 0.494522 0.474476 O\n0.699494 0.494522 0.974476 O\n0.300506 0.505478 0.025524 O\n0.199494 0.505478 0.525524 O\n0.500667 0.477073 0.645515 O\n0.999333 0.477073 0.145515 O\n0.533540 0.479512 0.170942 O\n0.966460 0.479512 0.670942 O\n0.762717 0.421417 0.780154 O\n0.737283 0.421417 0.280154 O\n0.275834 0.311864 0.415246 O\n0.224166 0.311864 0.915246 O\n0.475973 0.298051 0.989457 O\n0.024027 0.298051 0.489457 O\n0.504559 0.268834 0.279901 O\n0.995441 0.268834 0.779901 O\n0.260877 0.253235 0.097577 O\n0.239123 0.253235 0.597577 O\n0.760877 0.246765 0.097577 O\n0.739123 0.246765 0.597577 O\n0.495441 0.231166 0.779901 O\n0.004559 0.231166 0.279901 O\n0.975973 0.201949 0.989457 O\n0.524027 0.201949 0.489457 O\n0.775834 0.188136 0.415246 O\n0.724166 0.188136 0.915246 O\n0.262717 0.078583 0.780154 O\n0.237283 0.078583 0.280154 O\n0.466460 0.020488 0.670942 O\n0.033540 0.020488 0.170942 O\n0.000667 0.022927 0.645515 O\n0.499333 0.022927 0.145515 O\n0.800506 0.994522 0.025524 O\n0.699494 0.994522 0.525524 O\n",
"nsites": 104,
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"elements": [
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],
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"volume": 1161.7384530461716,
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"formula_full": "Li16 Fe8 P16 O64",
"formula_reduced": "Li2Fe(PO4)2",
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"energy": -751.8860151499999,
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"spacegroup": 61
},
{
"id": "mp-757350",
"created_at": "2022-09-04T14:40:00.001556Z",
"structure_string": "Li6 V2 O2 F10\n1.0\n-3.207625 -3.116422 -3.206711\n3.222314 3.111760 -3.216783\n6.412917 -6.210604 -0.018980\nLi V O F\n6 2 2 10\ndirect\n0.076501 0.917930 0.584603 Li\n0.576505 0.417924 0.084597 Li\n0.041107 0.490577 0.777602 Li\n0.541175 0.990602 0.277608 Li\n0.508582 0.965672 0.775459 Li\n0.008560 0.465611 0.275462 Li\n0.500581 0.501739 0.501405 V\n0.000580 0.001975 0.001271 V\n0.638433 0.374344 0.635320 O\n0.138353 0.874388 0.135246 O\n0.836759 0.161393 0.835850 F\n0.336799 0.661362 0.335871 F\n0.820557 0.183245 0.131219 F\n0.320573 0.683227 0.631225 F\n0.130657 0.868556 0.821716 F\n0.630647 0.368569 0.321721 F\n0.773504 0.824224 0.472476 F\n0.273504 0.324230 0.972464 F\n0.678899 0.727422 0.980222 F\n0.178931 0.227433 0.480243 F\n",
"nsites": 20,
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}