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{
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{
"id": "jvasp-47887",
"created_at": "2022-09-04T14:36:48.369546Z",
"updated_at": "2022-09-04T14:36:48.369564Z",
"structure_string": "Li3 Mn1 Co3 O8\n1.0\n5.653947 -0.000513 -0.037638\n2.826529 4.896718 -0.037638\n-0.031457 -3.282983 4.741180\nLi Mn Co O\n3 1 3 8\ndirect\n-0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500001 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 -0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.500000 0.500000 -0.000000 Co\n0.238926 0.016905 0.777978 O\n0.240433 0.521249 0.784304 O\n0.266818 0.476881 0.210061 O\n0.736944 0.024739 0.784304 O\n0.263056 0.975262 0.215695 O\n0.733182 0.523120 0.789938 O\n0.759567 0.478752 0.215695 O\n0.761074 0.983096 0.222021 O\n",
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"formula_full": "Li3 Mn1 Co3 O8",
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{
"id": "jvasp-99985",
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"updated_at": "2022-09-04T14:36:51.237015Z",
"structure_string": "In2 Cu1 Se3 Br1\n1.0\n5.297484 -0.010121 -2.260409\n-1.074294 5.210191 -2.367785\n0.026828 0.003878 7.096945\nIn Cu Se Br\n2 1 3 1\ndirect\n0.254044 0.760208 0.468098 In\n0.964979 0.024697 0.009051 In\n0.549979 0.457577 0.030730 Cu\n0.825093 0.877352 0.257133 Se\n0.405795 0.350200 0.263558 Se\n0.630420 0.161200 0.724860 Se\n0.119689 0.618770 0.746569 Br\n",
"nsites": 7,
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],
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"formula_reduced": "In2CuSe3Br",
"formula_anonymous": "ABC2D3",
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"spacegroup": 1
},
{
"id": "jvasp-33661",
"created_at": "2022-09-04T14:36:51.182153Z",
"updated_at": "2022-09-04T14:36:51.182179Z",
"structure_string": "Mo2 P2 H6 O14\n1.0\n6.277772 0.000000 -2.342311\n0.000000 6.367170 0.000000\n-0.049444 0.000000 7.030673\nMo P H O\n2 2 6 14\ndirect\n0.281928 0.250000 0.163310 Mo\n0.718072 0.750000 0.836690 Mo\n0.659261 0.250000 0.667993 P\n0.340739 0.750000 0.332007 P\n0.002369 0.250000 0.701012 H\n0.997631 0.750000 0.298987 H\n0.748481 0.250000 0.305192 H\n0.251520 0.750000 0.694808 H\n0.665074 0.250000 0.061335 H\n0.334926 0.750000 0.938665 H\n0.379236 0.750000 0.820019 O\n0.620764 0.250000 0.179981 O\n0.785487 0.750000 0.097667 O\n0.214513 0.250000 0.902333 O\n0.145831 0.750000 0.408580 O\n0.854169 0.250000 0.591420 O\n0.325414 0.560277 0.190830 O\n0.457446 0.250000 0.482289 O\n0.674586 0.439723 0.809169 O\n0.325414 0.939723 0.190830 O\n0.043399 0.250000 0.197021 O\n0.674586 0.060277 0.809169 O\n0.542554 0.750000 0.517711 O\n0.956601 0.750000 0.802979 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.08562555974921249,
"volume": 280.290138485439,
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"formula_full": "Mo2 P2 H6 O14",
"formula_reduced": "MoPH3O7",
"formula_anonymous": "ABC3D7",
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"spacegroup": 11
},
{
"id": "jvasp-101815",
"created_at": "2022-09-04T14:36:51.048314Z",
"updated_at": "2022-09-04T14:36:51.048323Z",
"structure_string": "H6 C10 S2 O1\n1.0\n3.889310 -0.024173 -0.071021\n1.318838 5.327402 0.888266\n-0.174356 -0.087545 9.660729\nH C S O\n6 10 2 1\ndirect\n0.094070 0.728959 0.986840 H\n0.500615 0.102886 0.174688 H\n0.509386 0.866375 0.821462 H\n0.752673 0.076486 0.433215 H\n0.254900 0.898136 0.564021 H\n0.719960 0.660780 0.060822 H\n0.992113 0.383615 0.945579 C\n0.996970 0.573554 0.044488 C\n0.783820 0.478827 0.813198 C\n0.534372 0.508633 0.567673 C\n0.202150 0.479024 0.183745 C\n0.427238 0.729573 0.623038 C\n0.566421 0.712538 0.761422 C\n0.434078 0.253394 0.235795 C\n0.568085 0.240403 0.375256 C\n0.445299 0.456713 0.431338 C\n0.810332 0.279252 0.689342 S\n0.158872 0.678384 0.307844 S\n0.161297 0.161238 0.971995 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-H-O-S",
"density": 1.706519567120048,
"density_atomic": 0.09465643579717112,
"volume": 200.725918316986,
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"formula_full": "H6 C10 S2 O1",
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"formula_anonymous": "AB2C6D10",
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},
{
"id": "jvasp-103875",
"created_at": "2022-09-04T14:36:48.374884Z",
"updated_at": "2022-09-04T14:36:48.374894Z",
"structure_string": "Sn1 H2 C2 O6\n1.0\n4.444292 0.062857 1.928997\n1.397873 4.774620 2.768152\n0.192800 0.142391 5.685534\nSn H C O\n1 2 2 6\ndirect\n0.522899 0.081687 0.666418 Sn\n-0.004961 0.689441 0.598643 H\n0.051160 0.149764 0.058737 H\n0.436220 0.532982 0.118260 C\n0.609569 0.629643 0.215328 C\n0.944717 0.893092 0.469352 O\n0.101176 0.278905 0.854998 O\n0.370138 0.694479 0.881984 O\n0.369815 0.296600 0.282722 O\n0.675630 0.865776 0.053988 O\n0.675992 0.465021 0.451844 O\n",
"nsites": 11,
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"elements": [
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"O"
],
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"density": 3.4157269979346934,
"density_atomic": 0.09398787816587274,
"volume": 117.03636910056483,
"volume_molar": 6.407358988753781,
"formula_full": "Sn1 H2 C2 O6",
"formula_reduced": "SnH2(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 3.4237866090909086,
"spacegroup": 5
},
{
"id": "jvasp-10501",
"created_at": "2022-09-04T14:36:51.051831Z",
"updated_at": "2022-09-04T14:36:51.051843Z",
"structure_string": "Ba2 Mg1 B2 O6\n1.0\n4.872991 -0.010905 4.055829\n1.894721 4.489564 4.055829\n-0.016477 -0.010905 6.339993\nBa Mg B O\n2 1 2 6\ndirect\n0.776649 0.776651 0.776650 Ba\n0.223350 0.223351 0.223350 Ba\n0.000000 0.000000 0.000000 Mg\n0.410185 0.410186 0.410185 B\n0.589814 0.589815 0.589815 B\n0.292266 0.739971 0.739971 O\n0.739970 0.739971 0.292267 O\n0.739970 0.292268 0.739971 O\n0.260029 0.707733 0.260029 O\n0.260028 0.260030 0.707733 O\n0.707733 0.260030 0.260029 O\n",
"nsites": 11,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Ba-Mg-O",
"density": 4.967015537548166,
"density_atomic": 0.0789847778780486,
"volume": 139.26734106898226,
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"formula_full": "Ba2 Mg1 B2 O6",
"formula_reduced": "Ba2Mg(BO3)2",
"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-44060",
"created_at": "2022-09-04T14:36:48.273594Z",
"updated_at": "2022-09-04T14:36:48.273621Z",
"structure_string": "Li2 Fe3 W1 O8\n1.0\n5.672472 -0.094554 -0.066859\n2.754350 4.959781 -0.066859\n2.754350 1.590225 4.698413\nLi Fe W O\n2 3 1 8\ndirect\n0.124477 0.124477 0.124477 Li\n0.875523 0.875525 0.875522 Li\n0.000000 0.500001 0.500000 Fe\n0.500000 0.000001 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.500001 0.499999 W\n0.264909 0.264910 0.264909 O\n0.256637 0.256638 0.726876 O\n0.256637 0.726877 0.256637 O\n0.726876 0.256638 0.256637 O\n0.273123 0.743364 0.743362 O\n0.743363 0.273125 0.743362 O\n0.743363 0.743364 0.273123 O\n0.735090 0.735092 0.735090 O\n",
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],
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"formula_full": "Li2 Fe3 W1 O8",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-103126",
"created_at": "2022-09-04T14:36:51.044898Z",
"updated_at": "2022-09-04T14:36:51.044920Z",
"structure_string": "Ba2 Ta1 Mn1 O6\n1.0\n4.992746 0.000000 2.882563\n1.664248 4.707206 2.882563\n0.000000 0.000000 5.765127\nBa Ta Mn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750001 0.749999 Ba\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.499999 Mn\n0.752866 0.247135 0.247134 O\n0.247135 0.752866 0.752865 O\n0.247135 0.247135 0.752866 O\n0.752866 0.752866 0.247133 O\n0.247135 0.752866 0.247134 O\n0.752866 0.247135 0.752865 O\n",
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],
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"density": 7.433517311721098,
"density_atomic": 0.07380545197940339,
"volume": 135.49134558231094,
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"formula_full": "Ba2 Ta1 Mn1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-100665",
"created_at": "2022-09-04T14:36:40.473153Z",
"updated_at": "2022-09-04T14:36:40.473168Z",
"structure_string": "Ba1 Ga2 Ge1 S6\n1.0\n6.115308 0.016487 -1.238458\n-1.280620 6.053418 -1.092226\n-0.036179 0.046505 6.356507\nBa Ga Ge S\n1 2 1 6\ndirect\n0.051631 0.053466 0.066524 Ba\n0.515648 0.665939 0.242529 Ga\n0.248923 0.530134 0.658420 Ga\n0.665579 0.241168 0.520516 Ge\n0.928620 0.471385 0.793819 S\n0.801341 0.929153 0.488526 S\n0.480160 0.802133 0.928882 S\n0.335127 0.183832 0.609309 S\n0.613971 0.325554 0.187044 S\n0.173840 0.612084 0.319270 S\n",
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"density_atomic": 0.04245266716581565,
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"formula_full": "Ba1 Ga2 Ge1 S6",
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"spacegroup": 1
},
{
"id": "jvasp-101148",
"created_at": "2022-09-04T14:36:50.965749Z",
"updated_at": "2022-09-04T14:36:50.965766Z",
"structure_string": "Mn1 V1 Cr2 Te4\n1.0\n4.135045 -0.000000 0.000000\n0.000000 6.077543 0.037852\n0.000000 -0.015725 7.121938\nMn V Cr Te\n1 1 2 4\ndirect\n0.499999 0.499999 0.500000 Mn\n-0.000000 0.500000 -0.000000 V\n0.000000 0.000000 0.000000 Cr\n0.499999 -0.000000 0.500000 Cr\n0.499999 0.750033 0.835883 Te\n-0.000000 0.752015 0.331342 Te\n-0.000000 0.247984 0.668658 Te\n0.499999 0.249965 0.164117 Te\n",
"nsites": 8,
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],
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"density_atomic": 0.04469691466898261,
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"formula_full": "Mn1 V1 Cr2 Te4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 10
},
{
"id": "jvasp-2982",
"created_at": "2022-09-04T14:36:57.558386Z",
"updated_at": "2022-09-04T14:36:57.558396Z",
"structure_string": "Nd2 Zn2 P2 O2\n1.0\n3.935179 0.003891 9.916429\n1.898854 3.446737 9.916429\n0.006580 0.003891 10.668698\nNd Zn P O\n2 2 2 2\ndirect\n0.618743 0.618743 0.618744 Nd\n0.381256 0.381257 0.381257 Nd\n0.196458 0.196458 0.196459 Zn\n0.803541 0.803542 0.803542 Zn\n0.113947 0.113947 0.113947 P\n0.886052 0.886053 0.886054 P\n0.694916 0.694917 0.694917 O\n0.305083 0.305083 0.305084 O\n",
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],
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"density_atomic": 0.055431169672488935,
"volume": 144.32313168326453,
"volume_molar": 10.864177674007934,
"formula_full": "Nd2 Zn2 P2 O2",
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"spacegroup": 166
},
{
"id": "jvasp-12568",
"created_at": "2022-09-04T14:36:48.349694Z",
"updated_at": "2022-09-04T14:36:48.349714Z",
"structure_string": "Sm1 H3 C3 O6\n1.0\n5.632428 -0.001978 -2.688223\n-4.261174 3.683293 -2.688223\n-0.000737 -0.001978 6.241057\nSm H C O\n1 3 3 6\ndirect\n0.836498 0.836497 0.836499 Sm\n0.987569 0.471528 0.471529 H\n0.471528 0.471528 0.987570 H\n0.471528 0.987569 0.471529 H\n0.228316 0.688903 0.228316 C\n0.688903 0.228316 0.228316 C\n0.228316 0.228316 0.688904 C\n0.501129 0.247533 0.247534 O\n0.951926 0.554052 0.951927 O\n0.951926 0.951925 0.554054 O\n0.247533 0.501129 0.247534 O\n0.247533 0.247533 0.501129 O\n0.554053 0.951925 0.951927 O\n",
"nsites": 13,
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"elements": [
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],
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"volume": 129.36372395965347,
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"formula_full": "Sm1 H3 C3 O6",
"formula_reduced": "SmH3(CO2)3",
"formula_anonymous": "AB3C3D6",
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}
]
}