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{
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{
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"structure_string": "Li4 Co2 P4 O14\n1.0\n5.118528 0.067311 0.421136\n2.951892 4.182128 0.421136\n-0.193042 -0.101645 11.729444\nLi Co P O\n4 2 4 14\ndirect\n0.608670 0.089306 0.693390 Li\n0.910694 0.391330 0.806611 Li\n0.089307 0.608669 0.193390 Li\n0.391331 0.910693 0.306611 Li\n0.000000 0.500000 0.500000 Co\n0.500000 -0.000000 0.000000 Co\n0.661275 0.229773 0.369327 P\n0.770227 0.338725 0.130673 P\n0.229774 0.661274 0.869327 P\n0.338726 0.770226 0.630673 P\n0.938711 0.821126 0.948641 O\n0.485058 0.342421 0.099095 O\n0.096103 0.903897 0.750000 O\n0.178874 0.061289 0.551359 O\n0.672458 0.669573 0.665722 O\n0.327543 0.330426 0.334278 O\n0.669574 0.672457 0.165722 O\n0.903898 0.096102 0.250000 O\n0.514943 0.657578 0.900905 O\n0.061290 0.178873 0.051359 O\n0.330427 0.327542 0.834278 O\n0.342422 0.485057 0.599095 O\n0.821127 0.938710 0.448641 O\n0.657579 0.514942 0.400906 O\n",
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{
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"structure_string": "Li3 Nb1 V4 O8\n1.0\n5.045924 0.025714 2.870372\n1.657410 4.766026 2.870372\n-0.081457 -0.058228 5.988878\nLi Nb V O\n3 1 4 8\ndirect\n-0.000000 0.500000 0.500000 Li\n0.499999 -0.000001 0.500001 Li\n-0.000000 -0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Nb\n0.000000 0.000000 0.000000 V\n0.500000 -0.000000 0.000000 V\n-0.000000 0.500000 -0.000000 V\n0.499999 0.500000 0.500000 V\n0.245387 0.245387 0.251493 O\n0.755582 0.239860 0.260670 O\n0.239860 0.755583 0.260670 O\n0.754612 0.754613 0.748507 O\n0.751317 0.751318 0.244370 O\n0.244417 0.760140 0.739330 O\n0.760139 0.244417 0.739330 O\n0.248681 0.248682 0.755630 O\n",
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"structure_string": "Y6 Cu2 Si2 S14\n1.0\n4.944222 -8.563643 -0.000000\n4.944222 8.563643 0.000000\n0.000000 -0.000000 5.685983\nY Cu Si S\n6 2 2 14\ndirect\n0.770874 0.128387 0.743308 Y\n0.229126 0.871612 0.243308 Y\n0.357513 0.229126 0.743308 Y\n0.128387 0.357513 0.243308 Y\n0.642487 0.770874 0.243308 Y\n0.871612 0.642487 0.743308 Y\n0.000000 0.000000 0.703917 Cu\n0.000000 0.000000 0.203917 Cu\n0.333333 0.666667 0.830201 Si\n0.666667 0.333333 0.330201 Si\n0.835167 0.094222 0.219348 S\n0.477443 0.894322 0.980720 S\n0.333333 0.666667 0.458854 S\n0.164833 0.905777 0.719347 S\n0.740945 0.835167 0.719347 S\n0.416879 0.522557 0.980720 S\n0.894322 0.416879 0.480720 S\n0.583121 0.477443 0.480720 S\n0.259054 0.164833 0.219348 S\n0.666667 0.333333 0.958854 S\n0.522557 0.105678 0.480720 S\n0.094222 0.259054 0.719347 S\n0.105678 0.583121 0.980720 S\n0.905777 0.740945 0.219348 S\n",
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{
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"created_at": "2022-09-04T14:38:32.739655Z",
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"structure_string": "Ho4 Te4 Cl4 O12\n1.0\n6.960790 -0.000000 0.000000\n0.000000 7.215885 0.000000\n0.000000 0.000000 9.113693\nHo Te Cl O\n4 4 4 12\ndirect\n0.250000 0.592078 0.963501 Ho\n0.750000 0.407923 0.036499 Ho\n0.750000 0.907923 0.463501 Ho\n0.250000 0.092078 0.536499 Ho\n0.750000 0.827420 0.870276 Te\n0.250000 0.672581 0.370276 Te\n0.750000 0.327420 0.629723 Te\n0.250000 0.172581 0.129723 Te\n0.750000 0.561044 0.315211 Cl\n0.750000 0.061043 0.184789 Cl\n0.250000 0.938957 0.815210 Cl\n0.250000 0.438957 0.684789 Cl\n0.250000 0.240969 0.328162 O\n0.250000 0.740969 0.171838 O\n0.750000 0.759032 0.671838 O\n0.565747 0.650403 0.937780 O\n0.934253 0.650403 0.937780 O\n0.434253 0.349598 0.062220 O\n0.065747 0.349598 0.062220 O\n0.434253 0.849598 0.437780 O\n0.565747 0.150402 0.562220 O\n0.934253 0.150402 0.562220 O\n0.750000 0.259031 0.828162 O\n0.065747 0.849598 0.437780 O\n",
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{
"id": "jvasp-112492",
"created_at": "2022-09-04T14:38:40.712067Z",
"updated_at": "2022-09-04T14:38:40.712088Z",
"structure_string": "K2 P2 H4 O8\n1.0\n7.674986 -0.148438 0.000000\n-5.288816 5.563800 0.000000\n-0.000000 -0.000000 4.542016\nK P H O\n2 2 4 8\ndirect\n0.868752 0.131247 0.250000 K\n0.131247 0.868752 0.750001 K\n0.628399 0.371601 0.250000 P\n0.371601 0.628399 0.750001 P\n0.314763 0.314763 -0.000000 H\n0.685237 0.685237 0.500000 H\n0.689669 0.310331 0.750001 H\n0.310331 0.689669 0.250000 H\n0.360081 0.227493 0.163886 O\n0.227493 0.360081 0.836115 O\n0.639919 0.772506 0.663886 O\n0.772507 0.639919 0.336115 O\n0.612243 0.227745 0.506938 O\n0.227744 0.612243 0.493063 O\n0.387757 0.772255 0.006937 O\n0.772255 0.387757 0.993064 O\n",
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"formula_full": "K2 P2 H4 O8",
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{
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"structure_string": "Ti1 Nb6 Tl2 O18\n1.0\n7.662107 -0.003401 0.009056\n3.833983 6.633889 0.009056\n-0.009861 -0.005687 8.299046\nTi Nb Tl O\n1 6 2 18\ndirect\n0.997173 0.002827 0.500001 Ti\n0.332308 0.835253 0.847313 Nb\n0.829631 0.337928 0.847307 Nb\n0.829627 0.835251 0.847306 Nb\n0.662072 0.170370 0.152694 Nb\n0.164747 0.667692 0.152689 Nb\n0.164748 0.170373 0.152695 Nb\n0.330509 0.336071 0.713494 Tl\n0.663929 0.669491 0.286508 Tl\n0.756572 0.123113 0.363814 O\n0.283759 0.859529 0.102180 O\n0.140482 0.146124 0.897808 O\n0.140471 0.716241 0.897822 O\n0.710622 0.146099 0.897804 O\n0.117492 0.123087 0.363802 O\n0.117465 0.762260 0.363786 O\n0.876913 0.882508 0.636200 O\n0.446616 0.103949 0.160765 O\n0.237740 0.882535 0.636216 O\n0.446611 0.452243 0.160790 O\n0.853900 0.289378 0.102197 O\n0.098298 0.452255 0.160851 O\n0.547758 0.553389 0.839211 O\n0.547745 0.901702 0.839151 O\n0.896051 0.553384 0.839236 O\n0.876888 0.243428 0.636188 O\n0.853875 0.859518 0.102193 O\n",
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{
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"structure_string": "K6 Mo4 Br2 O14\n1.0\n2.989044 -5.177177 0.000000\n2.989044 5.177177 -0.000000\n0.000000 0.000000 15.688623\nK Mo Br O\n6 4 2 14\ndirect\n0.666666 0.333332 0.458012 K\n0.333332 0.666666 0.541988 K\n0.333332 0.666666 0.958012 K\n0.666666 0.333332 0.750000 K\n0.666666 0.333332 0.041988 K\n0.333332 0.666666 0.250000 K\n0.000000 0.000000 0.870208 Mo\n0.000000 0.000000 0.629791 Mo\n0.000000 0.000000 0.370208 Mo\n0.000000 0.000000 0.129791 Mo\n0.666666 0.333332 0.250000 Br\n0.333332 0.666666 0.750000 Br\n0.316633 0.158317 0.908914 O\n0.841682 0.683366 0.591086 O\n0.158317 0.316633 0.091086 O\n0.000000 0.000000 0.750000 O\n0.683366 0.841682 0.091086 O\n0.683366 0.841682 0.408914 O\n0.841682 0.158316 0.591086 O\n0.158316 0.841682 0.091086 O\n0.158317 0.316633 0.408914 O\n0.841682 0.683366 0.908914 O\n0.158316 0.841682 0.408914 O\n0.000000 0.000000 0.250000 O\n0.316633 0.158317 0.591086 O\n0.841682 0.158316 0.908914 O\n",
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"structure_string": "Li3 Mg1 Ni4 O8\n1.0\n5.032614 -0.017992 2.872763\n1.659577 4.751140 2.872763\n-0.025439 -0.017992 5.794768\nLi Mg Ni O\n3 1 4 8\ndirect\n0.000000 0.500000 -0.000000 Li\n0.500000 0.000000 -0.000000 Li\n-0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Mg\n0.499999 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 -0.000001 Ni\n0.750821 0.266893 0.750821 O\n0.249179 0.733108 0.249178 O\n0.733107 0.249179 0.249178 O\n0.258773 0.258774 0.258773 O\n0.741226 0.741227 0.741226 O\n0.266892 0.750822 0.750821 O\n0.249178 0.249179 0.733108 O\n0.750821 0.750822 0.266892 O\n",
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"created_at": "2022-09-04T14:38:45.569981Z",
"updated_at": "2022-09-04T14:38:45.569999Z",
"structure_string": "Hg2 P4 Pd4 O16\n1.0\n8.536299 0.006038 4.878380\n6.432556 5.613436 1.838143\n-0.001173 0.003126 6.716523\nHg P Pd O\n2 4 4 16\ndirect\n0.750000 0.750001 0.749999 Hg\n0.500000 0.500001 0.500000 Hg\n0.955033 0.955035 0.544966 P\n0.544966 0.544968 0.955033 P\n0.294966 0.294967 0.705033 P\n0.705033 0.705035 0.294966 P\n0.625000 0.125000 0.125000 Pd\n0.125000 0.125000 0.125000 Pd\n0.125000 0.625001 0.125000 Pd\n0.125000 0.125001 0.625000 Pd\n0.123852 0.897828 0.600706 O\n0.872386 0.649295 0.352172 O\n0.126147 0.352174 0.649293 O\n0.897827 0.123853 0.377614 O\n0.600706 0.377614 0.123852 O\n0.377614 0.600708 0.897826 O\n0.171419 0.532708 0.824589 O\n0.778717 0.425411 0.717292 O\n0.824589 0.471284 0.171419 O\n0.532707 0.171420 0.471283 O\n0.078581 0.717294 0.425410 O\n0.649293 0.872387 0.126147 O\n0.425410 0.778718 0.078580 O\n0.717292 0.078582 0.778717 O\n0.471282 0.824591 0.532707 O\n0.352173 0.126148 0.872386 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Hg",
"P",
"Pd",
"O"
],
"chemical_system": "Hg-O-P-Pd",
"density": 6.229661372763813,
"density_atomic": 0.08083008239024768,
"volume": 321.6624211079235,
"volume_molar": 7.450370681208886,
"formula_full": "Hg2 P4 Pd4 O16",
"formula_reduced": "HgP2(PdO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.4304903846153847,
"spacegroup": 70
}
]
}