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{
"id": "jvasp-118956",
"created_at": "2022-09-04T14:38:30.894366Z",
"updated_at": "2022-09-04T14:38:30.894386Z",
"structure_string": "Y2 Hf2 O7\n1.0\n5.821259 0.056564 0.594074\n-1.892583 5.505305 0.594074\n-0.008456 -0.011971 5.543902\nY Hf O\n2 2 7\ndirect\n0.691944 0.308056 -0.000001 Y\n0.308056 0.691944 -0.000001 Y\n0.742598 0.742598 0.401579 Hf\n0.257402 0.257402 0.598419 Hf\n0.941226 0.593339 0.202851 O\n0.593340 0.941226 0.202851 O\n0.558408 0.558408 0.729914 O\n-0.000000 0.000000 0.500000 O\n0.441592 0.441592 0.270083 O\n0.406660 0.058774 0.797147 O\n0.058774 0.406661 0.797146 O\n",
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"volume_molar": 9.763839889136191,
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{
"id": "jvasp-30334",
"created_at": "2022-09-04T14:37:08.964951Z",
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"structure_string": "Ti1 Co5 O12\n1.0\n2.447273 4.251021 0.462481\n-2.474420 4.254448 0.231241\n0.409047 0.710533 8.729970\nTi Co O\n1 5 12\ndirect\n0.000000 0.000000 0.000000 Ti\n0.166514 0.666972 0.500000 Co\n0.666663 0.666671 -0.000000 Co\n0.333336 0.333330 -0.000000 Co\n0.833485 0.333028 0.500000 Co\n0.500000 -0.000000 0.500000 Co\n0.037657 0.347827 0.886570 O\n0.310174 0.000000 0.113433 O\n0.614515 0.347828 0.113429 O\n0.798246 0.666695 0.605668 O\n0.131008 -0.000001 0.607293 O\n0.201754 0.333305 0.394332 O\n0.535058 0.666695 0.394332 O\n0.689826 -0.000001 0.886566 O\n0.385484 0.652172 0.886570 O\n-0.037657 0.652173 0.113429 O\n0.464942 0.333305 0.605668 O\n0.868991 0.000000 0.392707 O\n",
"nsites": 18,
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"elements": [
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"Co",
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],
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"density": 4.901012734985099,
"density_atomic": 0.09938951853219503,
"volume": 181.10561622420275,
"volume_molar": 6.059130629603826,
"formula_full": "Ti1 Co5 O12",
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"formula_anonymous": "AB5C12",
"energy_above_hull": 3.3625352685185184,
"spacegroup": 12
},
{
"id": "jvasp-45057",
"created_at": "2022-09-04T14:38:05.556590Z",
"updated_at": "2022-09-04T14:38:05.556619Z",
"structure_string": "Li4 Mn1 Cr5 O12\n1.0\n2.507596 4.355804 0.040889\n-2.500777 4.339376 0.020445\n0.040008 0.069495 9.988542\nLi Mn Cr O\n4 1 5 12\ndirect\n0.148682 0.499325 0.746916 Li\n0.351992 0.499325 0.253085 Li\n0.648008 0.500674 0.746916 Li\n0.851317 0.500674 0.253085 Li\n0.000000 0.000000 0.000000 Mn\n0.160508 0.678984 0.500000 Cr\n0.663242 0.673517 0.000000 Cr\n0.336758 0.326483 0.000000 Cr\n0.839492 0.321015 0.500000 Cr\n0.500000 -0.000001 0.500000 Cr\n0.997757 0.334140 0.895012 O\n0.319800 -0.000000 0.099812 O\n0.668102 0.334141 0.104988 O\n0.834587 0.655456 0.607654 O\n0.162190 -0.000001 0.604797 O\n0.002243 0.665859 0.104989 O\n0.509955 0.655456 0.392346 O\n0.165413 0.344543 0.392346 O\n0.331898 0.665858 0.895012 O\n0.680200 -0.000002 0.900188 O\n0.490045 0.344543 0.607654 O\n0.837810 -0.000001 0.395203 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Cr",
"O"
],
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"density": 4.082454861100309,
"density_atomic": 0.10115906732608829,
"volume": 217.47926885370106,
"volume_molar": 5.953139860994871,
"formula_full": "Li4 Mn1 Cr5 O12",
"formula_reduced": "Li4MnCr5O12",
"formula_anonymous": "AB4C5D12",
"energy_above_hull": 3.362555738244514,
"spacegroup": 12
},
{
"id": "jvasp-117294",
"created_at": "2022-09-04T14:38:26.106573Z",
"updated_at": "2022-09-04T14:38:26.106583Z",
"structure_string": "Li3 Mn2 P2 C2 O14\n1.0\n4.956982 -0.168591 -0.412461\n-0.260954 6.130285 -0.467696\n-0.069804 -0.473766 8.478466\nLi Mn P C O\n3 2 2 2 14\ndirect\n0.736686 0.542839 0.242719 Li\n0.201694 0.526933 0.816034 Li\n0.362840 0.006222 0.778845 Li\n0.182539 0.225835 0.329148 Mn\n0.796360 0.762020 0.649726 Mn\n0.278149 0.754267 0.419510 P\n0.717508 0.242781 0.564486 P\n0.255296 0.255332 0.060478 C\n0.741391 0.741475 0.937610 C\n0.522847 0.732840 0.835826 O\n0.873127 0.455243 0.654227 O\n0.717153 0.069627 0.681343 O\n0.176789 0.836350 0.581166 O\n0.416561 0.286643 0.522399 O\n0.583075 0.705158 0.444791 O\n0.447948 0.291544 0.181054 O\n0.109467 0.538319 0.341568 O\n0.249434 0.923788 0.301041 O\n0.293662 0.271390 0.918048 O\n0.745017 0.705373 0.076712 O\n0.021196 0.200909 0.109930 O\n0.850410 0.162818 0.412589 O\n0.966767 0.788480 0.867810 O\n",
"nsites": 23,
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"elements": [
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],
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"density_atomic": 0.08986592742492798,
"volume": 255.936823433038,
"volume_molar": 6.701250332091397,
"formula_full": "Li3 Mn2 P2 C2 O14",
"formula_reduced": "Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
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"spacegroup": 1
},
{
"id": "jvasp-52419",
"created_at": "2022-09-04T14:37:43.580921Z",
"updated_at": "2022-09-04T14:37:43.580947Z",
"structure_string": "Fe2 P2 H12 N2 O10\n1.0\n4.780007 0.000000 0.000000\n0.000000 5.684895 0.000000\n0.000000 0.000000 8.871192\nFe P H N O\n2 2 12 2 10\ndirect\n0.509689 0.500000 0.023568 Fe\n0.009689 0.000000 0.976432 Fe\n0.071303 0.500000 0.804816 P\n0.571303 0.000000 0.195184 P\n0.570550 0.138921 0.807161 H\n0.570550 0.861080 0.807161 H\n0.070550 0.638921 0.192839 H\n0.127170 0.150726 0.593504 H\n0.127170 0.849275 0.593504 H\n0.070550 0.361080 0.192839 H\n0.627171 0.650726 0.406496 H\n0.955792 0.000000 0.456046 H\n0.455792 0.500000 0.543954 H\n0.318284 0.000000 0.462937 H\n0.818284 0.500000 0.537062 H\n0.627171 0.349275 0.406496 H\n0.632529 0.500000 0.472495 N\n0.132529 0.000000 0.527505 N\n0.716060 0.218135 0.118967 O\n0.716060 0.781866 0.118967 O\n0.216060 0.281865 0.881033 O\n0.216060 0.718136 0.881033 O\n0.755239 0.500000 0.831224 O\n0.131824 0.500000 0.633262 O\n0.255239 0.000000 0.168776 O\n0.192484 0.500000 0.207771 O\n0.631824 0.000000 0.366738 O\n0.692484 0.000000 0.792229 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Fe-H-N-O-P",
"density": 2.574458862953056,
"density_atomic": 0.1161515667308132,
"volume": 241.06433333690055,
"volume_molar": 5.18472624132277,
"formula_full": "Fe2 P2 H12 N2 O10",
"formula_reduced": "FePH6NO5",
"formula_anonymous": "ABCD5E6",
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"spacegroup": 31
},
{
"id": "jvasp-55074",
"created_at": "2022-09-04T14:38:32.514194Z",
"updated_at": "2022-09-04T14:38:32.514219Z",
"structure_string": "Ba4 Li6 Ta2 N8\n1.0\n5.675742 0.000128 -0.000024\n2.837672 5.644427 0.007763\n2.837754 0.318950 9.736830\nBa Li Ta N\n4 6 2 8\ndirect\n0.067227 0.692634 0.111091 Ba\n0.932771 0.307367 0.888909 Ba\n0.370945 0.807369 0.388912 Ba\n0.629053 0.192632 0.611089 Ba\n0.111970 0.312216 0.544458 Li\n0.888028 0.687785 0.455542 Li\n0.468645 0.187783 0.955540 Li\n0.611316 0.750005 0.750001 Li\n0.388682 0.249996 0.249999 Li\n0.531353 0.812218 0.044460 Li\n0.867289 0.250005 0.250000 Ta\n0.132709 0.749996 0.750000 Ta\n0.938398 0.388787 0.386648 N\n0.061600 0.611214 0.613352 N\n0.741351 0.006462 0.338092 N\n0.258647 0.993539 0.661908 N\n0.585910 0.493539 0.161910 N\n0.213834 0.111223 0.113356 N\n0.414088 0.506462 0.838090 N\n0.786164 0.888778 0.886644 N\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-Li-N-Ta",
"density": 5.669218328837494,
"density_atomic": 0.0641200545882956,
"volume": 311.91489352928244,
"volume_molar": 9.39197696986876,
"formula_full": "Ba4 Li6 Ta2 N8",
"formula_reduced": "Ba2Li3TaN4",
"formula_anonymous": "AB2C3D4",
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"spacegroup": 15
},
{
"id": "jvasp-117298",
"created_at": "2022-09-04T14:38:26.288360Z",
"updated_at": "2022-09-04T14:38:26.288379Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.350009 0.002833 0.111421\n0.149179 7.237353 0.790662\n-0.046168 0.026119 7.282996\nMn O F\n8 13 3\ndirect\n0.501560 0.698428 0.949784 Mn\n0.520334 0.292406 0.063940 Mn\n0.483664 0.185078 0.445167 Mn\n0.499307 0.801154 0.554985 Mn\n0.018385 0.950336 0.208211 Mn\n0.010171 0.562003 0.292867 Mn\n0.991035 0.454085 0.694441 Mn\n0.013678 0.062293 0.793516 Mn\n0.766957 0.770192 0.347680 O\n0.761227 0.268955 0.846118 O\n0.728991 0.017030 0.599593 O\n0.737234 0.517699 0.098531 O\n0.724436 0.649071 0.731555 O\n0.743334 0.148831 0.239672 O\n0.229376 0.599816 0.514097 O\n0.265352 0.979871 0.403966 O\n0.263554 0.346510 0.268395 O\n0.227224 0.234271 0.642855 O\n0.233770 0.733199 0.150756 O\n0.242826 0.097591 0.020451 O\n0.262073 0.850593 0.770228 O\n0.744701 0.400620 0.469147 F\n0.257142 0.466200 0.908827 F\n0.773669 0.913762 0.985224 F\n",
"nsites": 24,
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"density": 5.103285812226183,
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"formula_full": "Mn8 O13 F3",
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"spacegroup": 1
},
{
"id": "jvasp-112480",
"created_at": "2022-09-04T14:38:40.454861Z",
"updated_at": "2022-09-04T14:38:40.454875Z",
"structure_string": "Na1 Co2 Mo2 O10\n1.0\n5.087119 -0.052150 2.161558\n1.919100 4.711534 2.161558\n-0.066720 -0.044371 7.840033\nNa Co Mo O\n1 2 2 10\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.570245 0.570244 0.237440 Mo\n0.429756 0.429756 0.762560 Mo\n0.179297 0.179297 0.419604 O\n0.820703 0.820702 0.580397 O\n0.199763 0.697577 0.259474 O\n0.697578 0.199763 0.259474 O\n0.800238 0.302423 0.740526 O\n0.302423 0.800237 0.740526 O\n0.723664 0.723663 0.012216 O\n0.276336 0.276336 0.987784 O\n0.660679 0.660678 0.408289 O\n0.339321 0.339321 0.591711 O\n",
"nsites": 15,
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"elements": [
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],
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"formula_full": "Na1 Co2 Mo2 O10",
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{
"id": "jvasp-42662",
"created_at": "2022-09-04T14:38:07.183970Z",
"updated_at": "2022-09-04T14:38:07.184000Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.879947 0.002648 -0.008752\n0.032937 5.446930 -0.002649\n0.060244 0.111986 8.787662\nMn O F\n8 13 3\ndirect\n0.750204 0.169099 0.006185 Mn\n0.268145 0.860198 0.004344 Mn\n0.264914 0.357663 0.247316 Mn\n0.747854 0.663267 0.247530 Mn\n0.246862 0.852620 0.498254 Mn\n0.746598 0.108585 0.501066 Mn\n0.229149 0.357530 0.754305 Mn\n0.743794 0.646838 0.748867 Mn\n0.425346 0.122485 0.883797 O\n0.414311 0.618274 0.864098 O\n0.913346 0.391631 0.864751 O\n0.076184 0.608608 0.630283 O\n0.573114 0.874646 0.614301 O\n0.071296 0.104903 0.617262 O\n0.084419 0.620856 0.135721 O\n0.421828 0.106863 0.382545 O\n0.419046 0.616777 0.367531 O\n0.588650 0.395110 0.137782 O\n0.589217 0.893707 0.113788 O\n0.086827 0.123642 0.117262 O\n0.924290 0.878229 0.383374 O\n0.565150 0.359824 0.622209 F\n0.917385 0.371858 0.374399 F\n0.932076 0.896798 0.883027 F\n",
"nsites": 24,
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],
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},
{
"id": "jvasp-80917",
"created_at": "2022-09-04T14:36:47.459386Z",
"updated_at": "2022-09-04T14:36:47.459413Z",
"structure_string": "Hf2 Mn1 Zn1\n1.0\n-10.720039 2.591820 -1.956785\n-7.834959 0.569156 0.944936\n-6.524655 4.275248 -1.324572\nHf Mn Zn\n2 1 1\ndirect\n0.749250 0.000319 0.000319 Hf\n0.250748 0.999682 0.999683 Hf\n0.000000 0.000000 0.000000 Mn\n0.500001 -0.000001 -0.000001 Zn\n",
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],
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"volume": 66.79015133135357,
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"formula_full": "Hf2 Mn1 Zn1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-42344",
"created_at": "2022-09-04T14:36:13.994385Z",
"updated_at": "2022-09-04T14:36:13.994413Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.390630 0.011690 -0.017129\n-0.073122 5.413798 -0.001085\n-0.047671 -0.007978 9.776934\nMn O F\n8 13 3\ndirect\n0.997085 0.158080 0.372752 Mn\n0.010081 0.857130 0.625055 Mn\n0.003832 0.155498 0.874498 Mn\n0.982400 0.863510 0.119966 Mn\n0.504333 0.338753 0.121337 Mn\n0.502697 0.354298 0.627744 Mn\n0.474333 0.632021 0.881543 Mn\n0.538944 0.633432 0.379805 Mn\n0.228855 0.116261 0.207749 O\n0.213956 0.878675 0.956640 O\n0.234526 0.118250 0.711999 O\n0.278430 0.388501 0.459024 O\n0.272890 0.611632 0.709496 O\n0.250567 0.382293 0.962014 O\n0.730175 0.388837 0.794867 O\n0.737136 0.382818 0.286802 O\n0.747611 0.613634 0.540361 O\n0.776427 0.881725 0.290698 O\n0.762054 0.113321 0.035710 O\n0.776779 0.117278 0.539433 O\n0.713480 0.618192 0.042438 O\n0.259372 0.620273 0.212907 F\n0.732434 0.887956 0.798082 F\n0.271610 0.887635 0.449078 F\n",
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"formula_full": "Mn8 O13 F3",
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},
{
"id": "jvasp-18175",
"created_at": "2022-09-04T14:38:10.156170Z",
"updated_at": "2022-09-04T14:38:10.156195Z",
"structure_string": "V6 Sn2\n1.0\n2.821113 -4.886311 0.000000\n2.821113 4.886311 0.000000\n-0.000000 -0.000000 4.524506\nV Sn\n6 2\ndirect\n0.148791 0.297581 0.750001 V\n0.851209 0.148790 0.250000 V\n0.851209 0.702418 0.250000 V\n0.148790 0.851209 0.750001 V\n0.702418 0.851209 0.750001 V\n0.297581 0.148791 0.250000 V\n0.666666 0.333333 0.750001 Sn\n0.333333 0.666666 0.250000 Sn\n",
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"elements": [
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],
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"formula_anonymous": "AB3",
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"spacegroup": 194
}
]
}