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{
"id": "jvasp-9896",
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"structure_string": "Ti1 Zn2 W1 O6\n1.0\n5.222283 0.363922 0.223446\n2.301970 4.706805 -0.037705\n2.301774 1.827745 4.653864\nTi Zn W O\n1 2 1 6\ndirect\n0.522242 0.482193 0.493569 Ti\n0.252714 0.212661 0.302180 Zn\n0.770210 0.730144 0.749681 Zn\n0.020751 -0.019299 -0.001946 W\n0.900843 0.607776 0.241877 O\n0.142932 0.355181 0.740835 O\n0.647851 0.229731 0.241861 O\n0.781271 0.102881 0.740862 O\n0.269808 0.860771 0.241872 O\n0.395226 0.741261 0.740858 O\n",
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"structure_string": "Li4 Mg1 Co3 O8\n1.0\n-1.621484 2.498140 4.873401\n0.000000 2.978240 -4.873401\n-4.968775 1.507052 -2.425743\nLi Mg Co O\n4 1 3 8\ndirect\n0.500000 -0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n-0.000000 -0.000001 0.500000 Li\n0.000000 0.499999 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 -0.000000 Co\n0.500000 0.500000 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.738532 0.477063 0.784405 O\n0.726815 0.975958 0.774898 O\n0.249144 0.498287 0.774898 O\n0.249144 0.975958 0.774898 O\n0.750856 0.024042 0.225102 O\n0.750856 0.501712 0.225102 O\n0.273185 0.024041 0.225102 O\n0.261468 0.522937 0.215595 O\n",
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{
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"structure_string": "Ca8 B4 N8 F4\n1.0\n3.651248 -0.000000 0.000000\n-0.000000 9.181739 0.000000\n0.000000 0.000000 9.987524\nCa B N F\n8 4 8 4\ndirect\n0.250000 0.676269 0.025788 Ca\n0.750000 0.823731 0.525788 Ca\n0.250000 0.176269 0.474211 Ca\n0.750000 0.323731 0.974211 Ca\n0.250000 0.525383 0.655958 Ca\n0.750000 0.474617 0.344042 Ca\n0.250000 0.025383 0.844041 Ca\n0.750000 0.974617 0.155958 Ca\n0.250000 0.235429 0.175835 B\n0.750000 0.764571 0.824165 B\n0.250000 0.735429 0.324165 B\n0.750000 0.264571 0.675834 B\n0.250000 0.653458 0.436513 N\n0.750000 0.346542 0.563487 N\n0.250000 0.153458 0.063487 N\n0.750000 0.178578 0.782581 N\n0.250000 0.321422 0.282581 N\n0.750000 0.678578 0.717418 N\n0.250000 0.821422 0.217419 N\n0.750000 0.846542 0.936513 N\n0.250000 0.459383 0.893765 F\n0.750000 0.540618 0.106234 F\n0.750000 0.040618 0.393766 F\n0.250000 0.959383 0.606234 F\n",
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{
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"created_at": "2022-09-04T14:38:17.590967Z",
"updated_at": "2022-09-04T14:38:17.590991Z",
"structure_string": "Sm2 Si2 Os4 C2\n1.0\n5.916563 -0.004705 0.000000\n-4.604300 3.715664 0.000000\n0.000000 -0.000000 7.176065\nSm Si Os C\n2 2 4 2\ndirect\n0.548555 0.451443 0.250000 Sm\n0.451443 0.548555 0.749999 Sm\n0.270120 0.729877 0.250000 Si\n0.729877 0.270120 0.749999 Si\n0.834348 0.165649 0.058289 Os\n0.165649 0.834348 0.941710 Os\n0.165649 0.834348 0.558289 Os\n0.834348 0.165649 0.441710 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
"id": "jvasp-52455",
"created_at": "2022-09-04T14:38:16.421953Z",
"updated_at": "2022-09-04T14:38:16.421980Z",
"structure_string": "V2 Cu3 H6 O11\n1.0\n5.382653 2.936839 -0.567462\n-5.382653 2.936839 0.567462\n-0.155649 0.000000 7.178961\nV Cu H O\n2 3 6 11\ndirect\n0.502146 0.497855 0.748463 V\n0.497855 0.502146 0.251537 V\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.985477 0.276385 0.564072 H\n0.276385 0.985477 0.435927 H\n0.723616 0.014523 0.564072 H\n0.851685 0.148315 0.263156 H\n0.148315 0.851685 0.736844 H\n0.014523 0.723616 0.435927 H\n0.169235 0.830765 0.518863 O\n0.500000 0.500000 0.500000 O\n0.152819 0.847182 0.880519 O\n0.847182 0.152819 0.119481 O\n0.189380 0.336274 0.810149 O\n0.663727 0.810621 0.810149 O\n0.810621 0.663727 0.189851 O\n0.336274 0.189380 0.189851 O\n0.340779 0.659221 0.143949 O\n0.659221 0.340779 0.856051 O\n0.830765 0.169235 0.481136 O\n",
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"formula_full": "V2 Cu3 H6 O11",
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{
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"created_at": "2022-09-04T14:38:06.771009Z",
"updated_at": "2022-09-04T14:38:06.771030Z",
"structure_string": "Li4 Co2 Ni4 O12\n1.0\n4.894567 0.032395 -0.001419\n2.461133 4.279402 -0.002378\n0.001725 0.004318 9.587084\nLi Co Ni O\n4 2 4 12\ndirect\n0.333316 0.247141 0.743921 Li\n0.666601 0.251706 0.243914 Li\n0.667032 0.580312 0.743922 Li\n0.332908 0.918533 0.243922 Li\n-0.000232 0.917156 -0.005028 Co\n0.000013 0.581724 0.494969 Co\n0.330520 0.254316 0.003006 Ni\n0.330777 0.913808 0.503001 Ni\n0.669255 0.244563 0.502997 Ni\n0.668998 0.585078 0.003005 Ni\n0.663406 0.253985 0.894424 O\n0.665018 -0.070493 0.105325 O\n0.334570 0.594711 0.105325 O\n0.334821 0.569361 0.605319 O\n0.336331 0.244906 0.394423 O\n0.000059 0.264539 0.605619 O\n0.336105 0.917659 0.894440 O\n-0.000269 0.579032 0.896057 O\n-0.000216 0.234310 0.105625 O\n0.663620 0.581252 0.394431 O\n-0.000014 0.919873 0.396050 O\n0.665272 0.904138 0.605322 O\n",
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"volume": 200.04501657582057,
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"formula_full": "Li4 Co2 Ni4 O12",
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{
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"created_at": "2022-09-04T14:38:07.695894Z",
"updated_at": "2022-09-04T14:38:07.695920Z",
"structure_string": "Li1 Mn3 Cr1 O8\n1.0\n0.044835 4.102747 4.102747\n4.102747 0.044835 4.102747\n4.102747 4.102747 0.044835\nLi Mn Cr O\n1 3 1 8\ndirect\n0.876046 0.876046 0.876046 Li\n0.498956 0.003305 0.498956 Mn\n0.498956 0.498956 0.003305 Mn\n0.003305 0.498956 0.498956 Mn\n0.499197 0.499197 0.499197 Cr\n0.264196 0.264196 0.264196 O\n0.706527 0.260971 0.260971 O\n0.260971 0.706527 0.260971 O\n0.260971 0.260971 0.706527 O\n0.739671 0.289322 0.739671 O\n0.739671 0.739671 0.289322 O\n0.289322 0.739671 0.739671 O\n0.737213 0.737213 0.737213 O\n",
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{
"id": "jvasp-11670",
"created_at": "2022-09-04T14:38:09.267155Z",
"updated_at": "2022-09-04T14:38:09.267183Z",
"structure_string": "Sr2 Co1 Mo1 O6\n1.0\n4.838302 -0.038121 -2.822191\n-3.233187 4.573839 0.043204\n-0.026948 0.038120 5.601178\nSr Co Mo O\n2 1 1 6\ndirect\n0.500000 0.750001 0.249998 Sr\n0.499999 0.250000 0.749999 Sr\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 0.500000 Mo\n0.000000 0.742843 0.742843 O\n0.999999 0.257157 0.257157 O\n0.487303 0.778331 0.708974 O\n0.930643 0.708975 0.221670 O\n0.512697 0.221670 0.291025 O\n0.069357 0.291027 0.778329 O\n",
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{
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"created_at": "2022-09-04T14:38:06.959814Z",
"updated_at": "2022-09-04T14:38:06.959844Z",
"structure_string": "Cr4 Hg4 H4 O18\n1.0\n5.148457 2.604528 -3.110551\n-5.148457 2.604528 3.110551\n-0.033731 0.000000 14.882498\nCr Hg H O\n4 4 4 18\ndirect\n0.758226 0.357150 0.599084 Cr\n0.357150 0.758226 0.900917 Cr\n0.241774 0.642850 0.400917 Cr\n0.642850 0.241774 0.099083 Cr\n0.968861 0.972572 0.624776 Hg\n0.972572 0.968861 0.875224 Hg\n0.031140 0.027429 0.375224 Hg\n0.027429 0.031139 0.124776 Hg\n0.591967 0.443190 0.290752 H\n0.443190 0.591967 0.209248 H\n0.408034 0.556810 0.709248 H\n0.556810 0.408034 0.790752 H\n0.729672 0.426678 0.986790 O\n0.426678 0.729672 0.513210 O\n0.270329 0.573323 0.013210 O\n0.573323 0.270329 0.486790 O\n0.274690 0.030876 0.074522 O\n0.030876 0.274690 0.425478 O\n0.725311 0.969125 0.925478 O\n0.969125 0.725310 0.574522 O\n0.017892 0.750228 0.336197 O\n0.457391 0.792197 0.329815 O\n0.207804 0.542610 0.829815 O\n0.542610 0.207804 0.670185 O\n0.750228 0.017892 0.163803 O\n0.599024 0.599024 0.750000 O\n0.249773 0.982108 0.836198 O\n0.982109 0.249773 0.663803 O\n0.792197 0.457391 0.170185 O\n0.400977 0.400976 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:38:18.147648Z",
"updated_at": "2022-09-04T14:38:18.147668Z",
"structure_string": "V8 Cd4 P8 O36\n1.0\n6.363770 0.000000 0.000000\n-0.000000 7.273818 0.000000\n0.000000 0.000000 14.408958\nV Cd P O\n8 4 8 36\ndirect\n0.000000 0.500000 0.500000 V\n0.500001 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.250000 0.845899 0.619572 V\n0.250000 0.654101 0.119572 V\n0.749999 0.345899 0.880429 V\n0.500001 0.000000 0.000000 V\n0.749999 0.154101 0.380429 V\n0.250000 0.129999 0.220849 Cd\n0.749999 0.870001 0.779151 Cd\n0.749999 0.629998 0.279151 Cd\n0.250000 0.370001 0.720849 Cd\n0.749999 0.634458 0.067963 P\n0.749999 0.865541 0.567963 P\n0.250000 0.134458 0.432037 P\n0.250000 0.365541 0.932037 P\n0.250000 0.883182 0.807501 P\n0.749999 0.116817 0.192499 P\n0.749999 0.383183 0.692499 P\n0.250000 0.616817 0.307501 P\n0.749999 0.491713 0.992720 O\n0.749999 0.957754 0.264916 O\n0.250000 0.508286 0.007280 O\n0.250000 0.991714 0.507280 O\n0.749999 0.008286 0.492720 O\n0.749999 0.542245 0.764916 O\n0.250000 0.457755 0.235084 O\n0.250000 0.042245 0.735084 O\n0.048649 0.612852 0.369164 O\n0.059414 0.123840 0.365523 O\n0.548648 0.387147 0.630836 O\n0.951350 0.112853 0.130836 O\n0.451351 0.887147 0.869164 O\n0.951350 0.387147 0.630836 O\n0.451351 0.612852 0.369164 O\n0.048649 0.887147 0.869164 O\n0.548648 0.112853 0.130836 O\n0.250000 0.328668 0.478337 O\n0.749999 0.671333 0.521663 O\n0.749999 0.828667 0.021663 O\n0.250000 0.171332 0.978337 O\n0.440586 0.376161 0.865523 O\n0.749999 0.131738 0.946768 O\n0.250000 0.631738 0.553232 O\n0.749999 0.368262 0.446768 O\n0.749999 0.208430 0.754835 O\n0.250000 0.791571 0.245165 O\n0.250000 0.708430 0.745165 O\n0.749999 0.291570 0.254835 O\n0.440586 0.123840 0.365523 O\n0.940585 0.876161 0.634478 O\n0.559415 0.623840 0.134477 O\n0.059414 0.376161 0.865523 O\n0.559415 0.876161 0.634478 O\n0.250000 0.868263 0.053232 O\n0.940585 0.623840 0.134477 O\n",
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{
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"created_at": "2022-09-04T14:38:09.266383Z",
"updated_at": "2022-09-04T14:38:09.266418Z",
"structure_string": "Ca2 Fe2 Ge4 O12\n1.0\n5.313491 -0.134119 1.044759\n1.169985 6.678923 0.867880\n-0.167074 0.166077 6.831880\nCa Fe Ge O\n2 2 4 12\ndirect\n0.750000 0.309846 0.690154 Ca\n0.250000 0.690154 0.309846 Ca\n0.749999 0.918963 0.081037 Fe\n0.250000 0.081037 0.918963 Fe\n0.770112 0.389483 0.182017 Ge\n0.729887 0.817983 0.610516 Ge\n0.229888 0.610516 0.817983 Ge\n0.270112 0.182017 0.389484 Ge\n0.637729 0.985488 0.790910 O\n0.862270 0.209090 0.014512 O\n0.646022 0.635849 0.102679 O\n0.853977 0.897320 0.364151 O\n0.353978 0.364151 0.897321 O\n0.974801 0.606303 0.675291 O\n0.025198 0.393697 0.324709 O\n0.474801 0.675291 0.606303 O\n0.137730 0.790910 0.985488 O\n0.525198 0.324709 0.393697 O\n0.146023 0.102679 0.635849 O\n0.362270 0.014512 0.209090 O\n",
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{
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"created_at": "2022-09-04T14:38:03.464839Z",
"updated_at": "2022-09-04T14:38:03.464875Z",
"structure_string": "Li1 Co2 P2 O8\n1.0\n2.364017 1.928358 -4.047676\n-2.364017 4.482287 -0.106554\n4.726808 2.552813 3.939400\nLi Co P O\n1 2 2 8\ndirect\n0.499527 0.499527 0.000000 Li\n-0.002706 -0.002706 -0.000000 Co\n0.503622 0.503622 0.500000 Co\n0.009186 0.489903 0.746133 P\n0.489904 0.009186 0.253868 P\n0.561848 0.699578 0.257050 O\n0.187903 0.090887 0.225724 O\n0.631073 0.115198 0.066348 O\n0.131386 0.582595 0.551562 O\n0.115198 0.631072 0.933652 O\n0.582595 0.131386 0.448438 O\n0.090887 0.187902 0.774276 O\n0.699578 0.561848 0.742950 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.082455564234344,
"density_atomic": 0.07666995059732762,
"volume": 169.5579545665329,
"volume_molar": 7.854629764441123,
"formula_full": "Li1 Co2 P2 O8",
"formula_reduced": "LiCo2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.9320862153846154,
"spacegroup": 5
}
]
}