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{
"id": "mp-1028319",
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"structure_string": "Ba1 Mg14 V1\n1.0\n6.575551 0.055503 0.000000\n-3.239709 5.611340 0.000000\n0.000000 0.000000 10.591607\nBa Mg V\n1 14 1\ndirect\n0.146429 0.823214 0.125000 Ba\n0.160772 0.330385 0.625000 Mg\n0.169496 0.834747 0.625000 Mg\n0.648514 0.330353 0.125000 Mg\n0.665869 0.326419 0.625000 Mg\n0.648514 0.818160 0.125000 Mg\n0.665869 0.839449 0.625000 Mg\n0.340663 0.179839 0.386009 Mg\n0.340663 0.179839 0.863991 Mg\n0.340663 0.660825 0.386009 Mg\n0.340663 0.660825 0.863991 Mg\n0.847744 0.173873 0.360105 Mg\n0.847744 0.173873 0.889895 Mg\n0.826076 0.663038 0.396330 Mg\n0.826076 0.663038 0.853670 Mg\n0.184244 0.342121 0.125000 V\n",
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{
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{
"id": "mp-1516370",
"created_at": "2022-09-04T14:45:55.696387Z",
"structure_string": "Na1 Y1 Se4 O12\n1.0\n5.395304 0.000000 0.000000\n0.000000 5.395304 0.000000\n0.000000 0.000000 7.626144\nNa Y Se O\n1 1 4 12\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 -0.000000 -0.000000 Y\n-0.000000 0.500000 0.745724 Se\n0.000000 0.500000 0.254276 Se\n0.500000 -0.000000 0.745724 Se\n0.500000 -0.000000 0.254276 Se\n0.240581 0.240581 0.771196 O\n0.240581 0.240581 0.228804 O\n0.759419 0.759419 0.228804 O\n0.759419 0.759419 0.771196 O\n0.759419 0.240581 0.228804 O\n0.759419 0.240581 0.771196 O\n0.240581 0.759419 0.228804 O\n0.240581 0.759419 0.771196 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 -0.000000 0.000000 O\n",
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"formula_full": "Na1 Y1 Se4 O12",
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{
"id": "mp-865728",
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"structure_string": "Ti2 Re1 Ni1\n1.0\n0.000000 3.068258 3.068258\n3.068258 0.000000 3.068258\n3.068258 3.068258 0.000000\nTi Re Ni\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 Ni\n",
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{
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"created_at": "2022-09-04T14:45:55.712265Z",
"structure_string": "La4 P28\n1.0\n11.716532 0.000000 0.000000\n0.000000 7.043179 0.000000\n0.000000 6.606819 7.956035\nLa P\n4 28\ndirect\n0.650865 0.885666 0.716304 La\n0.150865 0.114334 0.783696 La\n0.349135 0.114334 0.283696 La\n0.849135 0.885666 0.216304 La\n0.780444 0.286068 0.250329 P\n0.280444 0.713932 0.249671 P\n0.219556 0.713932 0.749671 P\n0.719556 0.286068 0.750329 P\n0.534088 0.688539 0.408352 P\n0.034088 0.311461 0.091648 P\n0.465912 0.311461 0.591648 P\n0.965912 0.688539 0.908352 P\n0.884736 0.638133 0.737739 P\n0.384736 0.361867 0.762261 P\n0.115264 0.361867 0.262261 P\n0.615264 0.638133 0.237739 P\n0.662631 0.296626 0.951187 P\n0.162631 0.703374 0.548813 P\n0.337369 0.703374 0.048813 P\n0.837369 0.296626 0.451187 P\n0.900982 0.264752 0.822655 P\n0.400982 0.735248 0.677345 P\n0.099018 0.735248 0.177345 P\n0.599018 0.264752 0.322655 P\n0.488027 0.161924 0.992870 P\n0.988027 0.838076 0.507130 P\n0.511973 0.838076 0.007130 P\n0.011973 0.161924 0.492870 P\n0.689924 0.687140 0.527559 P\n0.189924 0.312860 0.972441 P\n0.310076 0.312860 0.472441 P\n0.810076 0.687140 0.027559 P\n",
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"elements": [
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"formula_full": "La4 P28",
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"formula_anonymous": "AB7",
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},
{
"id": "mp-1026676",
"created_at": "2022-09-04T14:45:55.728970Z",
"structure_string": "Cs1 Na1 Mg14\n1.0\n6.692522 -0.000000 -0.000000\n-3.346261 5.795894 -0.000000\n-0.000000 0.000000 10.834834\nCs Na Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Cs\n0.166667 0.333333 0.125000 Na\n0.169923 0.834961 0.125000 Mg\n0.170223 0.835111 0.625000 Mg\n0.665039 0.330077 0.125000 Mg\n0.664889 0.329777 0.625000 Mg\n0.665039 0.834961 0.125000 Mg\n0.664889 0.835111 0.625000 Mg\n0.342332 0.157668 0.360255 Mg\n0.342332 0.157668 0.889745 Mg\n0.342332 0.684665 0.360255 Mg\n0.342332 0.684665 0.889745 Mg\n0.815335 0.157668 0.360255 Mg\n0.815335 0.157668 0.889745 Mg\n0.833333 0.666667 0.378645 Mg\n0.833333 0.666667 0.871355 Mg\n",
"nsites": 16,
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],
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"formula_full": "Cs1 Na1 Mg14",
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{
"id": "mp-753488",
"created_at": "2022-09-04T14:45:55.760795Z",
"structure_string": "Li8 Ni1 O4 F2\n1.0\n5.307990 0.000000 0.000000\n-1.767567 5.016352 0.000000\n-2.423852 -0.980116 5.127458\nLi Ni O F\n8 1 4 2\ndirect\n0.217385 0.452708 0.323300 Li\n0.076668 0.200393 0.631927 Li\n0.423880 0.889911 0.645868 Li\n0.666807 0.307285 0.000634 Li\n0.333193 0.692715 0.999366 Li\n0.576120 0.110089 0.354132 Li\n0.923332 0.799607 0.368073 Li\n0.782615 0.547292 0.676700 Li\n0.000000 0.000000 0.000000 Ni\n0.875301 0.116144 0.244089 O\n0.203776 0.796672 0.247080 O\n0.796224 0.203328 0.752920 O\n0.124699 0.883856 0.755911 O\n0.426983 0.523292 0.722388 F\n0.573017 0.476708 0.277612 F\n",
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{
"id": "mp-1177404",
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"structure_string": "Li32 Fe8 S24\n1.0\n8.649590 0.000000 0.000000\n0.000000 11.444851 0.000000\n0.000000 0.000000 12.474857\nLi Fe S\n32 8 24\ndirect\n0.044170 0.124879 0.991782 Li\n0.044170 0.624879 0.508218 Li\n0.064168 0.302234 0.288083 Li\n0.064168 0.802234 0.211917 Li\n0.208389 0.176321 0.639830 Li\n0.208389 0.676321 0.860170 Li\n0.157206 0.505968 0.177279 Li\n0.157206 0.005968 0.322721 Li\n0.342794 0.005968 0.822721 Li\n0.342794 0.505968 0.677279 Li\n0.291611 0.176321 0.139830 Li\n0.291611 0.676321 0.360170 Li\n0.435832 0.302234 0.788083 Li\n0.435832 0.802234 0.711917 Li\n0.455830 0.124879 0.491782 Li\n0.455830 0.624879 0.008218 Li\n0.544170 0.875121 0.508218 Li\n0.544170 0.375121 0.991782 Li\n0.564168 0.197766 0.288083 Li\n0.564168 0.697766 0.211917 Li\n0.708389 0.323679 0.639830 Li\n0.708389 0.823679 0.860170 Li\n0.657206 0.994032 0.177279 Li\n0.657206 0.494032 0.322721 Li\n0.842794 0.994032 0.677279 Li\n0.842794 0.494032 0.822721 Li\n0.791611 0.323679 0.139830 Li\n0.791611 0.823679 0.360170 Li\n0.935832 0.697766 0.711917 Li\n0.935832 0.197766 0.788083 Li\n0.955830 0.875121 0.008218 Li\n0.955830 0.375121 0.491782 Li\n0.197050 0.350954 0.940878 Fe\n0.197050 0.850954 0.559122 Fe\n0.302950 0.350954 0.440878 Fe\n0.302950 0.850954 0.059122 Fe\n0.697050 0.149046 0.940878 Fe\n0.697050 0.649046 0.559122 Fe\n0.802950 0.649046 0.059122 Fe\n0.802950 0.149046 0.440878 Fe\n0.074076 0.322268 0.095055 S\n0.074076 0.822268 0.404945 S\n0.208579 0.188975 0.840475 S\n0.208579 0.688975 0.659525 S\n0.147179 0.988615 0.122775 S\n0.147179 0.488615 0.377225 S\n0.352821 0.988615 0.622775 S\n0.352821 0.488615 0.877225 S\n0.291421 0.688975 0.159525 S\n0.291421 0.188975 0.340475 S\n0.425924 0.322268 0.595055 S\n0.425924 0.822268 0.904945 S\n0.574076 0.177732 0.095055 S\n0.574076 0.677732 0.404945 S\n0.708579 0.311025 0.840475 S\n0.708579 0.811025 0.659525 S\n0.647179 0.011385 0.377225 S\n0.647179 0.511385 0.122775 S\n0.852821 0.011385 0.877225 S\n0.852821 0.511385 0.622775 S\n0.791421 0.811025 0.159525 S\n0.791421 0.311025 0.340475 S\n0.925924 0.677732 0.904945 S\n0.925924 0.177732 0.595055 S\n",
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"formula_full": "Li32 Fe8 S24",
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{
"id": "mp-1021167",
"created_at": "2022-09-04T14:45:55.769743Z",
"structure_string": "Ce2 Mg12 Mo2\n1.0\n5.177327 0.000000 0.000000\n0.000000 5.766389 0.000000\n0.000000 0.000000 11.808897\nCe Mg Mo\n2 12 2\ndirect\n0.500000 0.000000 0.177554 Ce\n0.500000 0.500000 0.677554 Ce\n0.500000 0.249810 0.425632 Mg\n0.500000 0.750190 0.425632 Mg\n0.000000 0.740134 0.080916 Mg\n0.000000 0.259866 0.080916 Mg\n0.000000 0.000000 0.336643 Mg\n0.000000 0.500000 0.305098 Mg\n0.500000 0.749810 0.925632 Mg\n0.500000 0.250190 0.925632 Mg\n0.000000 0.240134 0.580916 Mg\n0.000000 0.759866 0.580916 Mg\n0.000000 0.500000 0.836643 Mg\n0.000000 0.000000 0.805098 Mg\n0.500000 0.500000 0.167605 Mo\n0.500000 0.000000 0.667605 Mo\n",
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{
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"structure_string": "Na4 Ti2 Si2 O10\n1.0\n6.535252 0.000000 0.000000\n0.000000 6.535252 0.000000\n0.000000 0.000000 5.174733\nNa Ti Si O\n4 2 2 10\ndirect\n0.250000 0.250000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.750000 0.750000 0.500000 Na\n0.000000 0.500000 0.063704 Ti\n0.500000 0.000000 0.936296 Ti\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.731252 O\n0.500000 0.000000 0.268748 O\n0.292764 0.500000 0.182251 O\n0.707236 0.500000 0.182251 O\n0.000000 0.792764 0.182251 O\n0.000000 0.207236 0.182251 O\n0.500000 0.292764 0.817749 O\n0.792764 0.000000 0.817749 O\n0.500000 0.707236 0.817749 O\n0.207236 0.000000 0.817749 O\n",
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{
"id": "mp-977559",
"created_at": "2022-09-04T14:45:55.772911Z",
"structure_string": "Dy4 Mg2 Ge4\n1.0\n7.265952 0.000000 0.000000\n0.000000 7.265952 0.000000\n0.000000 0.000000 4.252429\nDy Mg Ge\n4 2 4\ndirect\n0.177238 0.322762 0.500000 Dy\n0.322762 0.822762 0.500000 Dy\n0.677238 0.177238 0.500000 Dy\n0.822762 0.677238 0.500000 Dy\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.123554 0.623554 0.000000 Ge\n0.376446 0.123554 0.000000 Ge\n0.623554 0.876446 0.000000 Ge\n0.876446 0.376446 0.000000 Ge\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Dy",
"Mg",
"Ge"
],
"chemical_system": "Dy-Ge-Mg",
"density": 7.3164079608163535,
"density_atomic": 0.044542837543442466,
"volume": 224.5029852498067,
"volume_molar": 13.519885782145398,
"formula_full": "Dy4 Mg2 Ge4",
"formula_reduced": "Dy2MgGe2",
"formula_anonymous": "AB2C2",
"energy": -47.8774962,
"energy_per_atom": -4.7877496200000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.8774962,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.897000Z",
"spacegroup": 127
},
{
"id": "mp-755607",
"created_at": "2022-09-04T14:45:56.850134Z",
"structure_string": "Li10 Co4 Ni6 O20\n1.0\n-1.076034 4.942106 -0.172058\n-6.610393 -2.797555 6.882918\n2.382472 2.421285 6.903501\nLi Co Ni O\n10 4 6 20\ndirect\n0.999990 0.999996 0.500003 Li\n0.500002 0.500006 0.999994 Li\n0.595118 0.097653 0.306646 Li\n0.095146 0.597659 0.806646 Li\n0.404901 0.902342 0.693356 Li\n0.904862 0.402345 0.193351 Li\n0.702756 0.199668 0.587995 Li\n0.202788 0.699676 0.087975 Li\n0.297249 0.800334 0.412013 Li\n0.797227 0.300326 0.912019 Li\n0.796279 0.796699 0.896955 Co\n0.203732 0.203298 0.103062 Co\n0.296264 0.296694 0.396939 Co\n0.703747 0.703298 0.603032 Co\n0.499980 0.999995 0.999996 Ni\n0.599224 0.601180 0.295851 Ni\n0.400794 0.398827 0.704164 Ni\n0.999955 0.499997 0.499998 Ni\n0.099199 0.101181 0.795846 Ni\n0.900757 0.898822 0.204149 Ni\n0.622164 0.395832 0.445643 O\n0.122170 0.895828 0.945641 O\n0.377858 0.604175 0.554354 O\n0.877827 0.104168 0.054360 O\n0.062876 0.303354 0.629710 O\n0.562845 0.803346 0.129716 O\n0.937124 0.696643 0.370289 O\n0.437152 0.196647 0.870284 O\n0.992040 0.207309 0.337995 O\n0.492010 0.707291 0.838008 O\n0.007961 0.792693 0.662004 O\n0.507985 0.292713 0.161995 O\n0.259729 0.011797 0.227780 O\n0.759755 0.511798 0.727802 O\n0.740254 0.988193 0.772226 O\n0.240258 0.488208 0.272203 O\n0.345126 0.117148 0.541183 O\n0.845146 0.617145 0.041199 O\n0.654884 0.882858 0.458828 O\n0.154866 0.382858 0.958792 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.678148170144151,
"density_atomic": 0.11530838449388367,
"volume": 346.8958495565579,
"volume_molar": 5.222639087723438,
"formula_full": "Li10 Co4 Ni6 O20",
"formula_reduced": "Li5Co2Ni3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -245.19930374,
"energy_per_atom": -6.1299825935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.66130374,
"band_gap": 0.2273,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.628000Z",
"spacegroup": 2
}
]
}