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{
"id": "mp-757676",
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"structure_string": "Li40 Fe10 P20 O90\n1.0\n12.745293 0.000000 -0.150291\n0.000000 7.185142 0.000000\n-2.158454 0.000000 19.324751\nLi Fe P O\n40 10 20 90\ndirect\n0.094947 0.520113 0.949489 Li\n0.091587 0.272726 0.830975 Li\n0.103668 0.013765 0.701601 Li\n0.102980 0.791128 0.561194 Li\n0.094947 0.479887 0.449489 Li\n0.091587 0.727274 0.330975 Li\n0.103668 0.986235 0.201601 Li\n0.102980 0.208872 0.061194 Li\n0.287631 0.794443 0.973639 Li\n0.300316 0.953687 0.836924 Li\n0.303363 0.542622 0.845164 Li\n0.300381 0.966589 0.642835 Li\n0.287631 0.205557 0.473639 Li\n0.300316 0.046313 0.336924 Li\n0.303363 0.457378 0.345164 Li\n0.300381 0.033411 0.142835 Li\n0.513052 0.258111 0.865071 Li\n0.500000 0.582793 0.750000 Li\n0.486948 0.258111 0.634929 Li\n0.500000 0.000000 0.500000 Li\n0.513052 0.741889 0.365071 Li\n0.500000 0.417207 0.250000 Li\n0.486948 0.741889 0.134929 Li\n0.500000 0.000000 0.000000 Li\n0.699619 0.966589 0.857165 Li\n0.696637 0.542622 0.654836 Li\n0.699684 0.953687 0.663076 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O\n0.590584 0.324642 0.345057 O\n0.672779 0.313538 0.835084 O\n0.596089 0.233381 0.177477 O\n0.726038 0.727423 0.968288 O\n0.597158 0.672754 0.208468 O\n0.675796 0.053243 0.558284 O\n0.614324 0.613767 0.064495 O\n0.731198 0.070141 0.758031 O\n0.672779 0.686462 0.335084 O\n0.726038 0.272577 0.468288 O\n0.812172 0.356850 0.961816 O\n0.675796 0.946757 0.058284 O\n0.806910 0.639416 0.857920 O\n0.786423 0.402985 0.738022 O\n0.731198 0.929859 0.258030 O\n0.805009 0.332274 0.591896 O\n0.793776 0.765719 0.620738 O\n0.861284 0.042081 0.914222 O\n0.812172 0.643150 0.461816 O\n0.806910 0.360584 0.357920 O\n0.786423 0.597015 0.238022 O\n0.884991 0.755350 0.743224 O\n0.805009 0.667726 0.091896 O\n0.928407 0.318071 0.859856 O\n0.793776 0.234281 0.120738 O\n0.861284 0.957919 0.414222 O\n0.936536 0.006844 0.671986 O\n0.000040 0.270584 0.984478 O\n0.884991 0.244650 0.243224 O\n0.928407 0.681929 0.359856 O\n0.983174 0.676591 0.635795 O\n0.936536 0.993156 0.171986 O\n0.000040 0.729416 0.484478 O\n0.983174 0.323409 0.135795 O\n",
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"nelements": 4,
"elements": [
"Li",
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"P",
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"chemical_system": "Fe-Li-O-P",
"density": 2.72049319523576,
"density_atomic": 0.0905301570937426,
"volume": 1767.3668657652106,
"volume_molar": 6.652082525123827,
"formula_full": "Li40 Fe10 P20 O90",
"formula_reduced": "Li4FeP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -1104.14674409,
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"updated_at": "2021-11-28T01:36:08.629000Z",
"spacegroup": 13
},
{
"id": "mp-1200391",
"created_at": "2022-09-04T14:43:49.634641Z",
"structure_string": "K16 Nb16 B32 O96\n1.0\n7.435010 0.000000 0.000000\n0.000000 9.361957 0.000000\n0.000000 0.000000 32.336353\nK Nb B O\n16 16 32 96\ndirect\n0.251981 0.750956 0.063501 K\n0.748019 0.250956 0.936499 K\n0.248019 0.750956 0.563501 K\n0.751981 0.250956 0.436499 K\n0.740080 0.263049 0.060238 K\n0.259920 0.763049 0.939762 K\n0.759920 0.263049 0.560238 K\n0.240080 0.763049 0.439762 K\n0.240575 0.753860 0.188516 K\n0.759425 0.253860 0.811484 K\n0.259425 0.753860 0.688516 K\n0.740575 0.253860 0.311484 K\n0.744799 0.263443 0.185973 K\n0.255201 0.763443 0.814027 K\n0.755201 0.263443 0.685973 K\n0.244799 0.763443 0.314027 K\n0.238495 0.362342 0.101014 Nb\n0.761505 0.862342 0.898986 Nb\n0.261505 0.362342 0.601014 Nb\n0.738495 0.862342 0.398986 Nb\n0.211831 0.358537 0.349905 Nb\n0.788169 0.858537 0.650095 Nb\n0.288169 0.358537 0.849905 Nb\n0.711831 0.858537 0.150095 Nb\n0.267967 0.359285 0.476136 Nb\n0.732033 0.859285 0.523864 Nb\n0.232033 0.359285 0.976136 Nb\n0.767967 0.859285 0.023864 Nb\n0.262016 0.360949 0.224931 Nb\n0.737984 0.860949 0.775069 Nb\n0.237984 0.360949 0.724931 Nb\n0.762016 0.860949 0.275069 Nb\n0.422608 0.073372 0.258739 B\n0.577392 0.573372 0.741261 B\n0.077392 0.073372 0.758739 B\n0.922608 0.573372 0.241261 B\n0.112683 0.059102 0.004748 B\n0.887317 0.559102 0.995252 B\n0.387317 0.059102 0.504748 B\n0.612683 0.559102 0.495252 B\n0.092918 0.070535 0.245396 B\n0.907082 0.570535 0.754604 B\n0.407082 0.070535 0.745396 B\n0.592918 0.570535 0.254604 B\n0.085453 0.061852 0.382258 B\n0.914547 0.561852 0.617742 B\n0.414547 0.061852 0.882258 B\n0.585453 0.561852 0.117742 B\n0.039093 0.084019 0.131080 B\n0.960907 0.584019 0.868920 B\n0.460907 0.084019 0.631080 B\n0.539093 0.584019 0.368920 B\n0.443980 0.084618 0.002865 B\n0.556020 0.584618 0.997135 B\n0.056020 0.084618 0.502865 B\n0.943980 0.584618 0.497135 B\n0.417660 0.080629 0.371934 B\n0.582340 0.580629 0.628066 B\n0.082340 0.080629 0.871934 B\n0.917660 0.580629 0.128066 B\n0.367597 0.060609 0.122645 B\n0.632403 0.560609 0.877355 B\n0.132403 0.060609 0.622645 B\n0.867597 0.560609 0.377355 B\n0.436183 0.508399 0.242997 O\n0.563817 0.008399 0.757003 O\n0.063817 0.508399 0.742997 O\n0.936183 0.008399 0.257003 O\n0.484871 0.483409 0.474387 O\n0.515129 0.983409 0.525613 O\n0.015129 0.483409 0.974387 O\n0.984871 0.983409 0.025613 O\n0.458553 0.485215 0.096432 O\n0.541447 0.985215 0.903568 O\n0.041447 0.485215 0.596432 O\n0.958553 0.985215 0.403568 O\n0.008050 0.485875 0.361663 O\n0.991950 0.985875 0.638337 O\n0.491950 0.485875 0.861663 O\n0.508050 0.985875 0.138337 O\n0.409979 0.211577 0.353550 O\n0.590021 0.711577 0.646450 O\n0.090021 0.211577 0.853550 O\n0.909979 0.711577 0.146450 O\n0.254567 0.003030 0.257170 O\n0.745433 0.503030 0.742830 O\n0.245433 0.003030 0.757170 O\n0.754567 0.503030 0.242830 O\n0.036803 0.224036 0.119279 O\n0.963197 0.724036 0.880721 O\n0.463197 0.224036 0.619279 O\n0.536803 0.724036 0.380721 O\n0.447855 0.207924 0.243673 O\n0.552145 0.707924 0.756327 O\n0.052145 0.207924 0.743673 O\n0.947855 0.707924 0.256327 O\n0.239001 0.352547 0.420702 O\n0.760999 0.852547 0.579298 O\n0.260999 0.352547 0.920702 O\n0.739001 0.852547 0.079298 O\n0.061806 0.224659 0.491325 O\n0.938194 0.724659 0.508675 O\n0.438194 0.224659 0.991325 O\n0.561806 0.724659 0.008675 O\n0.424693 0.181241 0.483472 O\n0.575307 0.681241 0.516528 O\n0.075307 0.181241 0.983472 O\n0.924693 0.681241 0.016528 O\n0.196961 0.001635 0.130385 O\n0.803039 0.501635 0.869615 O\n0.303039 0.001635 0.630385 O\n0.696961 0.501635 0.369615 O\n0.183549 0.367304 0.046544 O\n0.816451 0.867304 0.953456 O\n0.316451 0.367304 0.546544 O\n0.683549 0.867304 0.453456 O\n0.386984 0.518786 0.354399 O\n0.613016 0.018786 0.645601 O\n0.113016 0.518786 0.854399 O\n0.886984 0.018786 0.145601 O\n0.186607 0.356220 0.294095 O\n0.813393 0.856220 0.705905 O\n0.313393 0.356220 0.794095 O\n0.686607 0.856220 0.205905 O\n0.045110 0.188136 0.363471 O\n0.954890 0.688136 0.636529 O\n0.454890 0.188136 0.863471 O\n0.545110 0.688136 0.136529 O\n0.058896 0.499669 0.222188 O\n0.941104 0.999669 0.777812 O\n0.441104 0.499669 0.722188 O\n0.558896 0.999669 0.277812 O\n0.260807 0.003190 0.381959 O\n0.739193 0.503190 0.618041 O\n0.239193 0.003190 0.881959 O\n0.760807 0.503190 0.118041 O\n0.091834 0.193636 0.223005 O\n0.908166 0.693636 0.776995 O\n0.408166 0.193636 0.723005 O\n0.591834 0.693636 0.276995 O\n0.318013 0.362316 0.170299 O\n0.681987 0.862316 0.829701 O\n0.181987 0.362316 0.670299 O\n0.818013 0.862316 0.329701 O\n0.391564 0.183346 0.100779 O\n0.608436 0.683346 0.899221 O\n0.108436 0.183346 0.600779 O\n0.891564 0.683346 0.399221 O\n0.080471 0.523399 0.118495 O\n0.919529 0.023399 0.881505 O\n0.419529 0.523399 0.618495 O\n0.580471 0.023399 0.381505 O\n0.287750 0.001304 0.006891 O\n0.712250 0.501304 0.993109 O\n0.212250 0.001304 0.506891 O\n0.787750 0.501304 0.493109 O\n0.605633 0.023770 0.012130 O\n0.394367 0.523770 0.987870 O\n0.894367 0.023770 0.512130 O\n0.105633 0.523770 0.487870 O\n",
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"elements": [
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"density": 2.9465551994259567,
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"volume": 2250.8120742256374,
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"formula_full": "K16 Nb16 B32 O96",
"formula_reduced": "KNb(BO3)2",
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"energy": -1330.07531834,
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"band_gap": 3.5488,
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"updated_at": "2021-11-28T01:36:25.082000Z",
"spacegroup": 33
},
{
"id": "mp-777863",
"created_at": "2022-09-04T14:42:25.680548Z",
"structure_string": "Li24 Mn4 V12 P24 O96\n1.0\n10.241685 0.091026 -0.001309\n-3.328160 9.650697 0.043792\n-0.002091 0.075128 16.679396\nLi Mn V P O\n24 4 12 24 96\ndirect\n0.060029 0.938755 0.813362 Li\n0.062726 0.437736 0.687727 Li\n0.189386 0.812699 0.438435 Li\n0.249414 0.500043 0.875945 Li\n0.249365 0.499633 0.376078 Li\n0.311005 0.688945 0.061016 Li\n0.184306 0.310699 0.062222 Li\n0.439647 0.561362 0.686475 Li\n0.250332 0.001955 0.624284 Li\n0.562077 0.939102 0.187319 Li\n0.313252 0.188154 0.437742 Li\n0.250469 0.999747 0.123809 Li\n0.688327 0.811693 0.562142 Li\n0.437767 0.063248 0.812607 Li\n0.562211 0.436604 0.313513 Li\n0.814116 0.689434 0.937870 Li\n0.687880 0.309828 0.938721 Li\n0.749166 0.499646 0.625249 Li\n0.749560 0.498883 0.124489 Li\n0.751044 0.000973 0.874803 Li\n0.811699 0.188546 0.561922 Li\n0.937411 0.559986 0.312347 Li\n0.750590 0.998952 0.375352 Li\n0.937960 0.063033 0.186525 Li\n0.000013 0.500091 0.499987 Mn\n0.000617 0.000316 0.500217 Mn\n0.749509 0.750496 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{
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{
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},
{
"id": "mp-1195212",
"created_at": "2022-09-04T14:39:33.397809Z",
"structure_string": "Rb16 Si40 Ni8 O96\n1.0\n0.000000 0.000000 13.898192\n13.633839 0.000000 0.000000\n-0.000000 13.808607 0.000000\nRb Si Ni O\n16 40 8 96\ndirect\n0.369459 0.627803 0.135619 Rb\n0.630541 0.127803 0.364381 Rb\n0.130541 0.372197 0.635619 Rb\n0.869459 0.872197 0.864381 Rb\n0.630541 0.372197 0.864381 Rb\n0.369459 0.872197 0.635619 Rb\n0.869459 0.627803 0.364381 Rb\n0.130541 0.127803 0.135619 Rb\n0.106212 0.875463 0.372974 Rb\n0.893788 0.375463 0.127026 Rb\n0.393788 0.124537 0.872974 Rb\n0.606212 0.624537 0.627026 Rb\n0.893788 0.124537 0.627026 Rb\n0.106212 0.624537 0.872974 Rb\n0.606212 0.875463 0.127026 Rb\n0.393788 0.375463 0.372974 Rb\n0.901882 0.634806 0.665495 Si\n0.098118 0.134806 0.834505 Si\n0.598118 0.365194 0.165495 Si\n0.401882 0.865194 0.334505 Si\n0.098118 0.365194 0.334505 Si\n0.901882 0.865194 0.165495 Si\n0.401882 0.634806 0.834505 Si\n0.598118 0.134806 0.665495 Si\n0.859064 0.087278 0.118589 Si\n0.140936 0.587278 0.381411 Si\n0.640936 0.912722 0.618589 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"updated_at": "2021-11-28T01:34:25.154000Z",
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},
{
"id": "mp-1247714",
"created_at": "2022-09-04T14:39:27.112376Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O96\n1.0\n10.905976 0.000519 -0.002039\n0.000727 15.305632 -0.001505\n-0.002013 -0.001059 10.765868\nSr Ca Ti Mn O\n4 28 12 20 96\ndirect\n0.012931 0.124758 0.498116 Sr\n0.486450 0.375064 0.002129 Sr\n0.235992 0.375741 0.248387 Sr\n0.269256 0.124465 0.253296 Sr\n0.017939 0.124786 0.995152 Ca\n0.022706 0.625163 0.497224 Ca\n0.018654 0.625250 0.995101 Ca\n0.524149 0.124811 0.495799 Ca\n0.524977 0.124932 0.994913 Ca\n0.524073 0.625187 0.495646 Ca\n0.524079 0.625133 0.995267 Ca\n0.480486 0.376610 0.506906 Ca\n0.480869 0.875241 0.004346 Ca\n0.479810 0.873309 0.505939 Ca\n0.976094 0.376271 0.002304 Ca\n0.975497 0.376089 0.505356 Ca\n0.975615 0.873699 0.002493 Ca\n0.976123 0.873874 0.505018 Ca\n0.228876 0.377267 0.743343 Ca\n0.230758 0.874317 0.247410 Ca\n0.229087 0.872722 0.744342 Ca\n0.727452 0.374745 0.247078 Ca\n0.726678 0.375157 0.744419 Ca\n0.726315 0.875164 0.246076 Ca\n0.726367 0.874839 0.744772 Ca\n0.275384 0.124621 0.754693 Ca\n0.274607 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"formula_full": "Sr4 Ca28 Ti12 Mn20 O96",
"formula_reduced": "SrCa7Ti3Mn5O24",
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"updated_at": "2021-11-28T01:34:33.035000Z",
"spacegroup": 1
},
{
"id": "mp-722900",
"created_at": "2022-09-04T14:40:08.728216Z",
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"nsites": 160,
"nelements": 4,
"elements": [
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"H",
"N",
"O"
],
"chemical_system": "Ca-H-N-O",
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"formula_full": "Ca16 H48 N16 O80",
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"updated_at": "2021-11-28T01:34:48.265000Z",
"spacegroup": 61
}
]
}