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{
"id": "mp-755133",
"created_at": "2022-09-04T14:48:25.128425Z",
"structure_string": "Li2 Co1 O2\n1.0\n-1.413991 1.941248 4.425733\n1.413991 -1.941248 4.425733\n1.413991 1.941248 -4.425733\nLi Co O\n2 1 2\ndirect\n0.804495 0.304495 0.500000 Li\n0.195505 0.695505 0.500000 Li\n0.500000 0.000000 0.500000 Co\n0.358081 0.358081 0.000000 O\n0.641919 0.641919 0.000000 O\n",
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"elements": [
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"Co",
"O"
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"chemical_system": "Co-Li-O",
"density": 3.5817519359258525,
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"volume": 48.59290552150625,
"volume_molar": 5.852666339757838,
"formula_full": "Li2 Co1 O2",
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"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:39:17.709000Z",
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{
"id": "mp-1032519",
"created_at": "2022-09-04T14:48:25.609255Z",
"structure_string": "K1 Mg6 Fe1 O8\n1.0\n8.585645 0.000000 0.000000\n0.000000 4.494728 0.000000\n0.000000 0.000000 4.494728\nK Mg Fe O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256825 0.000000 0.500000 Mg\n0.743175 0.000000 0.500000 Mg\n0.256825 0.500000 0.000000 Mg\n0.743175 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.218834 0.000000 0.000000 O\n0.781166 0.000000 0.000000 O\n0.246243 0.500000 0.500000 O\n0.753757 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-K-Mg-O",
"density": 3.5303938362303313,
"density_atomic": 0.09224444550925635,
"volume": 173.4521781953198,
"volume_molar": 6.528458951380116,
"formula_full": "K1 Mg6 Fe1 O8",
"formula_reduced": "KMg6FeO8",
"formula_anonymous": "ABC6D8",
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"energy_per_atom": -6.119716176875,
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"updated_at": "2021-11-28T01:39:23.316000Z",
"spacegroup": 123
},
{
"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",
"nsites": 39,
"nelements": 3,
"elements": [
"Ta",
"Ni",
"Mo"
],
"chemical_system": "Mo-Ni-Ta",
"density": 13.729492961578774,
"density_atomic": 0.06880711501723272,
"volume": 566.8018487656758,
"volume_molar": 8.752206452038799,
"formula_full": "Ta19 Ni18 Mo2",
"formula_reduced": "Ta19(Ni9Mo)2",
"formula_anonymous": "A2B18C19",
"energy": -361.20217211,
"energy_per_atom": -9.261594156666666,
"energy_above_hull": null,
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"energy_uncorrected": -361.20217211,
"band_gap": 0.0,
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"total_magnetization": 0.5187549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:31.095000Z",
"spacegroup": 164
},
{
"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,
"is_stable": null,
"decomposes_to": null,
"formation_energy": 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,
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"updated_at": "2021-11-28T01:39:33.872000Z",
"spacegroup": 4
},
{
"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,
"nelements": 4,
"elements": [
"Li",
"Mg",
"H",
"N"
],
"chemical_system": "H-Li-Mg-N",
"density": 1.7246565662281221,
"density_atomic": 0.10657701102509937,
"volume": 262.72082253654,
"volume_molar": 5.650506335350086,
"formula_full": "Li8 Mg4 H8 N8",
"formula_reduced": "Li2Mg(HN)2",
"formula_anonymous": "AB2C2D2",
"energy": -134.80582816,
"energy_per_atom": -4.814493862857143,
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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": [
"Li",
"Mn",
"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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"band_gap": 3.547,
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"updated_at": "2021-11-28T01:39:27.795000Z",
"spacegroup": 173
},
{
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{
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}