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{
"id": "mp-1217865",
"created_at": "2022-09-04T14:48:24.953806Z",
"structure_string": "Ta19 Ni18 Mo2\n1.0\n2.458511 -4.258265 0.000000\n2.458511 4.258265 0.000000\n0.000000 0.000000 27.070509\nTa Ni Mo\n19 18 2\ndirect\n0.666667 0.333333 0.320948 Ta\n0.000000 0.000000 0.654311 Ta\n0.333333 0.666667 0.987629 Ta\n0.666667 0.333333 0.012371 Ta\n0.000000 0.000000 0.345689 Ta\n0.333333 0.666667 0.679052 Ta\n0.666667 0.333333 0.215914 Ta\n0.000000 0.000000 0.549050 Ta\n0.333333 0.666667 0.882254 Ta\n0.666667 0.333333 0.117746 Ta\n0.000000 0.000000 0.450950 Ta\n0.333333 0.666667 0.784086 Ta\n0.333333 0.666667 0.169120 Ta\n0.666667 0.333333 0.502769 Ta\n0.000000 0.000000 0.835524 Ta\n0.000000 0.000000 0.164476 Ta\n0.333333 0.666667 0.497231 Ta\n0.666667 0.333333 0.830880 Ta\n0.000000 0.000000 0.000000 Ta\n0.169441 0.830559 0.078205 Ni\n0.501532 0.498468 0.411252 Ni\n0.834832 0.165168 0.744467 Ni\n0.661118 0.830559 0.078205 Ni\n0.996936 0.498468 0.411252 Ni\n0.330336 0.165168 0.744467 Ni\n0.169441 0.338882 0.078205 Ni\n0.501532 0.003064 0.411252 Ni\n0.834832 0.669664 0.744467 Ni\n0.165168 0.834832 0.255533 Ni\n0.498468 0.501532 0.588748 Ni\n0.830559 0.169441 0.921795 Ni\n0.669664 0.834832 0.255533 Ni\n0.003064 0.501532 0.588748 Ni\n0.338882 0.169441 0.921795 Ni\n0.165168 0.330336 0.255533 Ni\n0.498468 0.996936 0.588748 Ni\n0.830559 0.661118 0.921795 Ni\n0.333333 0.666667 0.333384 Mo\n0.666667 0.333333 0.666616 Mo\n",
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"elements": [
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],
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"density": 13.729492961578774,
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"volume": 566.8018487656758,
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"formula_full": "Ta19 Ni18 Mo2",
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"updated_at": "2021-11-28T01:39:31.095000Z",
"spacegroup": 164
},
{
"id": "mp-1222953",
"created_at": "2022-09-04T14:48:21.939637Z",
"structure_string": "La2 As4 Au2\n1.0\n0.000000 2.960359 10.495935\n2.938338 0.000000 10.495935\n2.938338 2.960359 0.000000\nLa As Au\n2 4 2\ndirect\n0.111222 0.125712 0.888778 La\n0.874288 0.888778 0.125712 La\n0.331219 0.345343 0.668781 As\n0.654657 0.668781 0.345343 As\n0.506774 0.493226 0.061715 As\n0.938285 0.061715 0.493226 As\n0.750127 0.749873 0.749873 Au\n0.250127 0.249873 0.249873 Au\n",
"nsites": 8,
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"As",
"Au"
],
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"density": 8.834125444508075,
"density_atomic": 0.04381196443104401,
"volume": 182.5985231178406,
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"formula_full": "La2 As4 Au2",
"formula_reduced": "LaAs2Au",
"formula_anonymous": "ABC2",
"energy": -41.59747413,
"energy_per_atom": -5.19968426625,
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"band_gap": 0.0,
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"total_magnetization": 7.28e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:26.581000Z",
"spacegroup": 42
},
{
"id": "mp-1174457",
"created_at": "2022-09-04T14:48:24.968940Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.995943 0.000000 0.000000\n-1.172488 5.159392 0.000000\n-2.066690 -1.460881 9.886142\nLi Mn Co O\n8 2 4 14\ndirect\n0.500000 0.000000 0.500000 Li\n0.074329 0.144222 0.644384 Li\n0.642848 0.284148 0.788872 Li\n0.357152 0.715852 0.211128 Li\n0.925671 0.855778 0.355616 Li\n0.215513 0.431299 0.929450 Li\n0.784487 0.568701 0.070550 Li\n0.500000 0.000000 0.000000 Li\n0.788091 0.575805 0.574491 Mn\n0.211909 0.424195 0.425509 Mn\n0.358583 0.719691 0.717668 Co\n0.936213 0.871819 0.863807 Co\n0.063787 0.128181 0.136193 Co\n0.641417 0.280309 0.282332 Co\n0.567436 0.636008 0.401790 O\n0.142965 0.778730 0.547611 O\n0.705185 0.919925 0.691405 O\n0.409680 0.345145 0.120802 O\n0.986788 0.486813 0.256034 O\n0.253140 0.051247 0.824112 O\n0.875091 0.198999 0.971342 O\n0.432564 0.363992 0.598210 O\n0.013212 0.513187 0.743966 O\n0.590320 0.654855 0.879198 O\n0.294815 0.080075 0.308595 O\n0.857035 0.221270 0.452389 O\n0.124909 0.801001 0.028658 O\n0.746860 0.948753 0.175888 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.07357325734145,
"density_atomic": 0.10987912351681352,
"volume": 254.82547643106642,
"volume_molar": 5.480696029649802,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.89305032,
"energy_per_atom": -6.496180368571428,
"energy_above_hull": null,
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"energy_uncorrected": -162.38705032,
"band_gap": 0.1002,
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"is_magnetic": true,
"total_magnetization": 18.0030348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:30.335000Z",
"spacegroup": 2
},
{
"id": "mp-1227266",
"created_at": "2022-09-04T14:48:24.973232Z",
"structure_string": "Ca2 La2 Ga6 S14\n1.0\n0.017043 0.000000 6.255510\n9.657177 0.000000 0.026259\n0.000000 9.664085 0.000000\nCa La Ga S\n2 2 6 14\ndirect\n0.513729 0.341771 0.844532 Ca\n0.486271 0.158229 0.344532 Ca\n0.513574 0.652751 0.155693 La\n0.486426 0.847249 0.655693 La\n0.000261 0.496753 0.499820 Ga\n0.999739 0.003247 0.999820 Ga\n0.956627 0.850845 0.350336 Ga\n0.043373 0.649155 0.850336 Ga\n0.958941 0.150608 0.650226 Ga\n0.041059 0.349392 0.150226 Ga\n0.313263 0.138839 0.642091 S\n0.686737 0.361161 0.142091 S\n0.311936 0.855676 0.358472 S\n0.688064 0.644324 0.858472 S\n0.207996 0.497632 0.997641 S\n0.792004 0.002368 0.497640 S\n0.238681 0.420802 0.339156 S\n0.761319 0.079198 0.839156 S\n0.234995 0.584521 0.657648 S\n0.765005 0.915479 0.157648 S\n0.762026 0.659879 0.420452 S\n0.237974 0.840121 0.920452 S\n0.764535 0.341499 0.583932 S\n0.235465 0.158501 0.083932 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"La",
"Ga",
"S"
],
"chemical_system": "Ca-Ga-La-S",
"density": 3.4849049996016923,
"density_atomic": 0.041109368353111964,
"volume": 583.8085322510972,
"volume_molar": 14.649071492104612,
"formula_full": "Ca2 La2 Ga6 S14",
"formula_reduced": "CaLaGa3S7",
"formula_anonymous": "ABC3D7",
"energy": -126.76690608,
"energy_per_atom": -5.28195442,
"energy_above_hull": null,
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"energy_uncorrected": -119.72490608,
"band_gap": 2.3608,
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"total_magnetization": 0.0008686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:33.872000Z",
"spacegroup": 4
},
{
"id": "mp-1110968",
"created_at": "2022-09-04T14:48:25.933151Z",
"structure_string": "Cs2 Na1 Mo1 F6\n1.0\n6.379270 0.000007 0.000005\n3.189642 5.524607 0.000005\n3.189642 1.841540 5.208646\nCs Na Mo F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.232094 0.767907 0.232094 F\n0.767906 0.767906 0.232093 F\n0.767906 0.232093 0.767906 F\n0.767907 0.232094 0.232094 F\n0.232093 0.767906 0.767907 F\n0.232094 0.232094 0.767907 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Mo",
"F"
],
"chemical_system": "Cs-F-Mo-Na",
"density": 4.511478368883013,
"density_atomic": 0.054475765002524525,
"volume": 183.56786728073627,
"volume_molar": 11.05471535777592,
"formula_full": "Cs2 Na1 Mo1 F6",
"formula_reduced": "Cs2NaMoF6",
"formula_anonymous": "ABC2D6",
"energy": -55.199752720000006,
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"updated_at": "2021-11-28T01:39:45.858000Z",
"spacegroup": 225
},
{
"id": "mp-1193106",
"created_at": "2022-09-04T14:48:24.987082Z",
"structure_string": "Li8 Mg4 H8 N8\n1.0\n5.136781 0.000000 0.000000\n0.000000 5.236011 0.000000\n0.000000 0.000000 9.767938\nLi Mg H N\n8 4 8 8\ndirect\n0.000000 0.250000 0.745746 Li\n0.500000 0.750000 0.754254 Li\n0.000000 0.750000 0.254254 Li\n0.500000 0.250000 0.245746 Li\n0.500000 0.250000 0.488124 Li\n0.000000 0.750000 0.011876 Li\n0.500000 0.750000 0.511876 Li\n0.000000 0.250000 0.988124 Li\n0.500000 0.250000 0.761334 Mg\n0.000000 0.750000 0.738666 Mg\n0.500000 0.750000 0.238666 Mg\n0.000000 0.250000 0.261334 Mg\n0.833162 0.449894 0.556922 H\n0.666838 0.949894 0.943078 H\n0.833162 0.949894 0.443078 H\n0.666838 0.449894 0.056922 H\n0.333162 0.050106 0.056922 H\n0.166838 0.550106 0.443078 H\n0.333162 0.550106 0.943078 H\n0.166838 0.050106 0.556922 H\n0.728105 0.502753 0.642653 N\n0.771895 0.002753 0.857347 N\n0.728105 0.002753 0.357347 N\n0.771895 0.502753 0.142653 N\n0.228105 0.997247 0.142653 N\n0.271895 0.497247 0.357347 N\n0.228105 0.497247 0.857347 N\n0.271895 0.997247 0.642653 N\n",
"nsites": 28,
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"elements": [
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"H",
"N"
],
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"density": 1.7246565662281221,
"density_atomic": 0.10657701102509937,
"volume": 262.72082253654,
"volume_molar": 5.650506335350086,
"formula_full": "Li8 Mg4 H8 N8",
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"formula_anonymous": "AB2C2D2",
"energy": -134.80582816,
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"updated_at": "2021-11-28T01:39:12.388000Z",
"spacegroup": 60
},
{
"id": "mp-758010",
"created_at": "2022-09-04T14:48:24.989716Z",
"structure_string": "Li18 Mn18 P18 O72\n1.0\n7.709391 -13.353057 0.000000\n7.709391 13.353057 0.000000\n0.000000 0.000000 7.851454\nLi Mn P O\n18 18 18 72\ndirect\n0.004649 0.687043 0.493053 Li\n0.341180 0.993179 0.577391 Li\n0.006821 0.348002 0.577391 Li\n0.333333 0.666667 0.703076 Li\n0.000000 0.000000 0.872360 Li\n0.000000 0.000000 0.372360 Li\n0.333333 0.666667 0.197304 Li\n0.312957 0.317607 0.493053 Li\n0.348002 0.341180 0.077391 Li\n0.682393 0.995351 0.493053 Li\n0.317607 0.004649 0.993053 Li\n0.651998 0.658820 0.577391 Li\n0.687043 0.682393 0.993053 Li\n0.666667 0.333333 0.203076 Li\n0.666667 0.333333 0.697304 Li\n0.993179 0.651998 0.077391 Li\n0.658820 0.006821 0.077391 Li\n0.995351 0.312957 0.993053 Li\n0.093937 0.870873 0.795774 Mn\n0.106338 0.576337 0.763913 Mn\n0.247930 0.801769 0.275190 Mn\n0.198231 0.446161 0.275190 Mn\n0.469999 0.893662 0.763913 Mn\n0.129127 0.223065 0.795774 Mn\n0.423663 0.530001 0.763913 Mn\n0.223065 0.093937 0.295774 Mn\n0.553839 0.752070 0.275190 Mn\n0.446161 0.247930 0.775190 Mn\n0.776935 0.906063 0.795774 Mn\n0.576337 0.469999 0.263913 Mn\n0.870873 0.776935 0.295774 Mn\n0.530001 0.106338 0.263913 Mn\n0.801769 0.553839 0.775190 Mn\n0.752070 0.198231 0.775190 Mn\n0.893662 0.423663 0.263913 Mn\n0.906063 0.129127 0.295774 Mn\n0.094688 0.869321 0.205148 P\n0.106478 0.579368 0.360157 P\n0.246016 0.801956 0.861756 P\n0.198044 0.444061 0.861756 P\n0.472890 0.893522 0.360157 P\n0.130679 0.225367 0.205148 P\n0.420632 0.527110 0.360157 P\n0.555939 0.753984 0.861756 P\n0.225367 0.094688 0.705148 P\n0.774633 0.905312 0.205148 P\n0.444061 0.246016 0.361756 P\n0.579368 0.472890 0.860157 P\n0.869321 0.774633 0.705148 P\n0.527110 0.106478 0.860157 P\n0.801956 0.555939 0.361756 P\n0.753984 0.198044 0.361756 P\n0.893522 0.420632 0.860157 P\n0.905312 0.130679 0.705148 P\n0.021327 0.896025 0.297335 O\n0.044254 0.810572 0.039439 O\n0.194077 0.967355 0.160545 O\n0.115851 0.801419 0.325301 O\n0.019414 0.564133 0.240463 O\n0.227457 0.875293 0.750038 O\n0.146248 0.703949 0.899789 O\n0.099994 0.631278 0.525997 O\n0.296325 0.857470 0.029808 O\n0.209041 0.648824 0.272967 O\n0.096523 0.475741 0.401580 O\n0.379219 0.903477 0.401580 O\n0.032645 0.226722 0.160545 O\n0.319372 0.776806 0.764074 O\n0.223194 0.542566 0.764074 O\n0.142530 0.438855 0.029808 O\n0.124707 0.352164 0.750038 O\n0.198581 0.314432 0.325301 O\n0.544719 0.980586 0.240463 O\n0.531283 0.900006 0.525997 O\n0.189428 0.233682 0.039439 O\n0.103975 0.125303 0.297335 O\n0.439783 0.790959 0.272967 O\n0.351176 0.560217 0.272967 O\n0.296051 0.442299 0.899789 O\n0.226722 0.194077 0.660545 O\n0.557701 0.853752 0.899789 O\n0.125303 0.021327 0.797335 O\n0.457434 0.680628 0.764074 O\n0.368722 0.468717 0.525997 O\n0.233682 0.044254 0.539439 O\n0.561145 0.703675 0.029808 O\n0.524259 0.620781 0.401580 O\n0.435867 0.455281 0.240463 O\n0.352164 0.227457 0.250038 O\n0.685568 0.884149 0.325301 O\n0.314432 0.115851 0.825301 O\n0.647836 0.772543 0.750038 O\n0.564133 0.544719 0.740463 O\n0.475741 0.379219 0.901580 O\n0.438855 0.296325 0.529808 O\n0.766318 0.955746 0.039439 O\n0.631278 0.531283 0.025997 O\n0.542566 0.319372 0.264074 O\n0.874697 0.978673 0.297335 O\n0.442299 0.146248 0.399789 O\n0.773278 0.805923 0.160545 O\n0.703949 0.557701 0.399789 O\n0.648824 0.439783 0.772967 O\n0.560217 0.209041 0.772967 O\n0.896025 0.874697 0.797335 O\n0.810572 0.766318 0.539439 O\n0.468717 0.099994 0.025997 O\n0.455281 0.019414 0.740463 O\n0.801419 0.685568 0.825301 O\n0.875293 0.647836 0.250038 O\n0.857470 0.561145 0.529808 O\n0.776806 0.457434 0.264074 O\n0.680628 0.223194 0.264074 O\n0.967355 0.773278 0.660545 O\n0.620781 0.096523 0.901580 O\n0.903477 0.524259 0.901580 O\n0.790959 0.351176 0.772967 O\n0.703675 0.142530 0.529808 O\n0.900006 0.368722 0.025997 O\n0.853752 0.296051 0.399789 O\n0.772543 0.124707 0.250038 O\n0.980586 0.435867 0.740463 O\n0.884149 0.198581 0.825301 O\n0.805923 0.032645 0.660545 O\n0.955746 0.189428 0.539439 O\n0.978673 0.103975 0.797335 O\n",
"nsites": 126,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.900189600318865,
"density_atomic": 0.07794525523220859,
"volume": 1616.5191790652345,
"volume_molar": 7.726115902833722,
"formula_full": "Li18 Mn18 P18 O72",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -978.22831263,
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"updated_at": "2021-11-28T01:39:27.795000Z",
"spacegroup": 173
},
{
"id": "mp-757838",
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{
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{
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"structure_string": "Rb16 Ir16 N32\n1.0\n5.829181 0.000000 0.000000\n0.000000 11.733554 0.000000\n0.000000 0.000000 17.244201\nRb Ir N\n16 16 32\ndirect\n0.249289 0.010994 0.437327 Rb\n0.749289 0.489006 0.562673 Rb\n0.750711 0.510994 0.062673 Rb\n0.250711 0.989006 0.937327 Rb\n0.750711 0.989006 0.562673 Rb\n0.250711 0.510994 0.437327 Rb\n0.249289 0.489006 0.937327 Rb\n0.749289 0.010994 0.062673 Rb\n0.325369 0.261734 0.314165 Rb\n0.825369 0.238266 0.685835 Rb\n0.674631 0.761734 0.185835 Rb\n0.174631 0.738266 0.814165 Rb\n0.674631 0.738266 0.685835 Rb\n0.174631 0.761734 0.314165 Rb\n0.325369 0.238266 0.814165 Rb\n0.825369 0.261734 0.185835 Rb\n0.752193 0.010357 0.310676 Ir\n0.252193 0.489643 0.689324 Ir\n0.247807 0.510357 0.189324 Ir\n0.747807 0.989643 0.810676 Ir\n0.247807 0.989643 0.689324 Ir\n0.747807 0.510357 0.310676 Ir\n0.752193 0.489643 0.810676 Ir\n0.252193 0.010357 0.189324 Ir\n0.804658 0.259918 0.435858 Ir\n0.304658 0.240082 0.564142 Ir\n0.195342 0.759918 0.064142 Ir\n0.695342 0.740082 0.935858 Ir\n0.195342 0.740082 0.564142 Ir\n0.695342 0.759918 0.435858 Ir\n0.804658 0.240082 0.935858 Ir\n0.304658 0.259918 0.064142 Ir\n0.076898 0.291117 0.492768 N\n0.576898 0.208883 0.507232 N\n0.923102 0.791117 0.007232 N\n0.423102 0.708883 0.992768 N\n0.923102 0.708883 0.507232 N\n0.423102 0.791117 0.492768 N\n0.076898 0.208883 0.992768 N\n0.576898 0.291117 0.007232 N\n0.702643 0.404592 0.393789 N\n0.202643 0.095408 0.606211 N\n0.297357 0.904592 0.106211 N\n0.797357 0.595408 0.893789 N\n0.297357 0.595408 0.606211 N\n0.797357 0.904592 0.393789 N\n0.702643 0.095408 0.893789 N\n0.202643 0.404592 0.106211 N\n0.825793 0.157288 0.349770 N\n0.325793 0.342712 0.650230 N\n0.174207 0.657288 0.150230 N\n0.674207 0.842712 0.849770 N\n0.174207 0.842712 0.650230 N\n0.674207 0.657288 0.349770 N\n0.825793 0.342712 0.849770 N\n0.325793 0.157288 0.150230 N\n0.559116 0.481200 0.221534 N\n0.059116 0.018800 0.778466 N\n0.440884 0.981200 0.278466 N\n0.940884 0.518800 0.721534 N\n0.440884 0.518800 0.778466 N\n0.940884 0.981200 0.221534 N\n0.559116 0.018800 0.721534 N\n0.059116 0.481200 0.278466 N\n",
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},
{
"id": "mp-755509",
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"structure_string": "Li4 Mn4 Al4 O12\n1.0\n-3.375097 3.673849 2.922901\n0.061440 -0.074531 5.816811\n8.009809 5.262694 -2.808674\nLi Mn Al O\n4 4 4 12\ndirect\n0.578776 0.493626 0.882361 Li\n0.078795 0.993624 0.382366 Li\n0.421222 0.506374 0.117639 Li\n0.921205 0.006374 0.617634 Li\n0.966605 0.468185 0.217841 Mn\n0.033399 0.531824 0.782169 Mn\n0.466830 0.968136 0.717887 Mn\n0.533171 0.031867 0.282114 Mn\n0.853916 0.917807 0.035766 Al\n0.353946 0.417782 0.535743 Al\n0.146085 0.082190 0.964233 Al\n0.646053 0.582218 0.464255 Al\n0.407343 0.350438 0.704994 O\n0.907338 0.850425 0.204963 O\n0.592656 0.649561 0.295004 O\n0.092662 0.149573 0.795035 O\n0.680528 0.771839 0.893996 O\n0.180540 0.271816 0.393970 O\n0.319473 0.228159 0.106003 O\n0.819458 0.728185 0.606029 O\n0.808524 0.244184 0.024699 O\n0.308517 0.744189 0.524717 O\n0.191474 0.755814 0.975299 O\n0.691483 0.255811 0.475282 O\n",
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{
"id": "mp-752743",
"created_at": "2022-09-04T14:48:27.237008Z",
"structure_string": "Li4 Mn2 P2 O10\n1.0\n3.882929 3.874135 -0.413665\n-3.882812 3.873997 0.413840\n-3.906758 0.000064 6.803852\nLi Mn P O\n4 2 2 10\ndirect\n0.143919 0.805222 0.746204 Li\n0.194964 0.855960 0.246425 Li\n0.805364 0.142951 0.754380 Li\n0.857088 0.194850 0.254228 Li\n0.999812 0.500256 0.500063 Mn\n0.499721 0.000383 0.999970 Mn\n0.622763 0.622743 0.749853 P\n0.377240 0.377202 0.249881 P\n0.315488 0.691703 0.582515 O\n0.654820 0.816953 0.849707 O\n0.158507 0.158837 0.750001 O\n0.308165 0.684672 0.082731 O\n0.817201 0.655447 0.650187 O\n0.183202 0.344891 0.349969 O\n0.691782 0.315337 0.917015 O\n0.841101 0.841503 0.250007 O\n0.344138 0.183030 0.149978 O\n0.684726 0.308059 0.416885 O\n",
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}
]
}