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{
"id": "jvasp-61272",
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{
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{
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"structure_string": "Ce4 P8\n1.0\n3.999389 0.000000 -0.507881\n0.000000 6.424073 0.000000\n0.075706 0.000000 9.683091\nCe P\n4 8\ndirect\n0.216077 0.315039 0.138322 Ce\n0.783924 0.684961 0.861678 Ce\n0.283924 0.815038 0.361678 Ce\n0.716077 0.184961 0.638322 Ce\n0.209052 0.855266 0.672278 P\n0.790949 0.144734 0.327722 P\n0.149292 0.368631 0.449385 P\n0.350708 0.868631 0.050615 P\n0.709051 0.644734 0.172278 P\n0.649293 0.131368 0.949385 P\n0.850709 0.631368 0.550616 P\n0.290950 0.355266 0.827722 P\n",
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{
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"updated_at": "2022-09-04T14:36:02.242664Z",
"structure_string": "Bi4 I12 O36\n1.0\n5.905852 0.000000 0.000000\n0.000000 8.816784 -1.099238\n0.000000 -0.010333 15.247373\nBi I O\n4 12 36\ndirect\n0.729569 0.957965 0.601503 Bi\n0.770430 0.457965 0.101503 Bi\n0.229569 0.542035 0.898497 Bi\n0.270431 0.042035 0.398497 Bi\n0.813125 0.777186 0.349556 I\n0.098322 0.383930 0.298692 I\n0.901678 0.616070 0.701308 I\n0.144835 0.163194 0.022818 I\n0.644835 0.336806 0.477182 I\n0.598322 0.116070 0.201308 I\n0.355165 0.663194 0.522818 I\n0.686874 0.277187 0.849556 I\n0.186874 0.222813 0.650443 I\n0.313125 0.722813 0.150443 I\n0.855165 0.836806 0.977182 I\n0.401678 0.883930 0.798692 I\n0.385973 0.068747 0.671484 O\n0.908958 0.087751 0.947212 O\n0.408958 0.412249 0.552788 O\n0.091042 0.912249 0.052788 O\n0.591042 0.587751 0.447212 O\n0.093037 0.357577 0.992287 O\n0.593036 0.142423 0.507713 O\n0.906963 0.642422 0.007713 O\n0.406963 0.857577 0.492287 O\n0.885973 0.431254 0.828515 O\n0.311202 0.085779 0.243416 O\n0.443562 0.353473 0.792555 O\n0.811201 0.414221 0.256584 O\n0.688798 0.914221 0.756584 O\n0.188798 0.585779 0.743415 O\n0.595016 0.949462 0.116726 O\n0.095016 0.550537 0.383274 O\n0.404983 0.050538 0.883274 O\n0.904983 0.449463 0.616726 O\n0.495933 0.263153 0.133529 O\n-0.004067 0.236847 0.366470 O\n0.504067 0.736847 0.866470 O\n0.614027 0.931253 0.328515 O\n0.004067 0.763153 0.633529 O\n0.472304 0.283613 0.376410 O\n0.027696 0.783613 0.876410 O\n0.527695 0.716386 0.623590 O\n0.919249 0.860129 0.458534 O\n0.419249 0.639870 0.041466 O\n0.080751 0.139871 0.541466 O\n0.580751 0.360130 0.958534 O\n0.056438 0.853473 0.292555 O\n0.556438 0.646527 0.207444 O\n0.943562 0.146527 0.707444 O\n0.972304 0.216386 0.123590 O\n0.114027 0.568746 0.171484 O\n",
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{
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"structure_string": "Pd2 Au4 F16\n1.0\n5.103291 0.060537 0.000000\n0.058464 5.543463 0.000000\n0.000000 0.000000 11.022166\nPd Au F\n2 4 16\ndirect\n0.500000 0.000000 0.000000 Pd\n-0.000000 0.500000 0.500000 Pd\n0.273054 0.013166 0.684784 Au\n0.773054 0.513166 0.815217 Au\n0.726944 0.986834 0.315217 Au\n0.226945 0.486834 0.184784 Au\n0.783477 0.195078 0.899209 F\n0.716522 0.304923 0.399209 F\n0.280342 0.319794 0.771256 F\n0.219657 0.180206 0.271256 F\n0.719657 0.680206 0.228744 F\n0.244605 0.176250 0.524755 F\n0.291522 0.851271 0.846236 F\n0.791523 0.351272 0.653765 F\n0.708477 0.148729 0.153764 F\n0.283477 0.695077 0.600791 F\n0.216522 0.804922 0.100791 F\n0.744604 0.676250 0.975246 F\n0.755394 0.823750 0.475245 F\n0.255395 0.323750 0.024755 F\n0.208476 0.648728 0.346236 F\n0.780342 0.819794 0.728744 F\n",
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{
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"created_at": "2022-09-04T14:36:02.892981Z",
"updated_at": "2022-09-04T14:36:02.893003Z",
"structure_string": "Y4 Mn2 Ni2 O12\n1.0\n5.224258 0.000000 0.025807\n0.000000 5.581597 0.000000\n0.038348 0.000000 7.492605\nY Mn Ni O\n4 2 2 12\ndirect\n0.980177 0.074266 0.249166 Y\n0.019824 0.925735 0.750835 Y\n0.480177 0.425734 0.749166 Y\n0.519824 0.574266 0.250835 Y\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500001 Ni\n0.605728 0.033344 0.755967 O\n0.894273 0.533344 0.744034 O\n0.198991 0.187937 0.948919 O\n0.682453 0.293656 0.055088 O\n0.817548 0.793656 0.444913 O\n0.317548 0.706345 0.944913 O\n0.182453 0.206345 0.555088 O\n0.698991 0.312064 0.448919 O\n0.801010 0.812064 0.051082 O\n0.301010 0.687937 0.551082 O\n0.105728 0.466656 0.255967 O\n0.394272 0.966657 0.244034 O\n",
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"updated_at": "2022-09-04T14:36:02.917085Z",
"structure_string": "Rb12 In4 O12\n1.0\n0.000000 7.766285 -0.030276\n7.089905 0.000000 0.000000\n0.000000 -0.827064 -11.389224\nRb In O\n12 4 12\ndirect\n0.359671 0.323186 0.926512 Rb\n0.947357 0.623273 0.843932 Rb\n0.370868 0.806638 0.808343 Rb\n0.629134 0.306637 0.691657 Rb\n0.052644 0.123273 0.656067 Rb\n0.640331 0.823186 0.573488 Rb\n0.359670 0.176815 0.426512 Rb\n0.947357 0.876728 0.343933 Rb\n0.370868 0.693363 0.308343 Rb\n0.629133 0.193363 0.191657 Rb\n0.052644 0.376727 0.156068 Rb\n0.640331 0.676815 0.073488 Rb\n0.161246 0.911164 0.068646 In\n0.838755 0.411163 0.431354 In\n0.161246 0.588837 0.568646 In\n0.838755 0.088837 0.931354 In\n0.745292 0.356037 0.959038 O\n0.107570 0.044218 0.900410 O\n0.698043 0.937728 0.804969 O\n0.301958 0.437728 0.695031 O\n0.892431 0.544218 0.599590 O\n0.254709 0.856037 0.540962 O\n0.745292 0.143963 0.459038 O\n0.107570 0.455782 0.400410 O\n0.698043 0.562273 0.304969 O\n0.301958 0.062272 0.195031 O\n0.892431 0.955783 0.099590 O\n0.254709 0.643964 0.040962 O\n",
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"structure_string": "K4 As8 F28\n1.0\n0.000000 8.548832 -0.002756\n7.286554 0.000000 0.000000\n0.000000 -3.682463 -10.154914\nK As F\n4 8 28\ndirect\n0.228349 0.843889 0.078263 K\n0.271651 0.343889 0.921737 K\n0.771651 0.156111 0.921737 K\n0.728349 0.656110 0.078263 K\n0.665774 0.185325 0.232790 As\n0.834226 0.685325 0.767210 As\n0.334226 0.814674 0.767210 As\n0.165774 0.314674 0.232790 As\n0.872695 0.169927 0.595149 As\n0.372695 0.330072 0.595149 As\n0.127305 0.830072 0.404851 As\n0.627305 0.669927 0.404851 As\n0.790150 0.504065 0.864663 F\n0.596811 0.325319 0.070272 F\n0.209850 0.495934 0.135337 F\n0.290150 0.995934 0.864663 F\n0.709850 0.004066 0.135337 F\n0.295843 0.002215 0.620757 F\n0.551468 0.874254 0.812902 F\n0.051468 0.625745 0.812902 F\n0.448532 0.125745 0.187098 F\n0.204157 0.502215 0.379243 F\n0.903190 0.825319 0.929728 F\n0.948532 0.374255 0.187098 F\n0.403190 0.674680 0.929728 F\n0.814700 0.616630 0.372940 F\n0.522245 0.706880 0.231097 F\n0.977755 0.206881 0.768904 F\n0.477755 0.293119 0.768903 F\n0.022245 0.793119 0.231096 F\n0.795843 0.497785 0.620757 F\n0.685300 0.116630 0.627060 F\n0.185300 0.383369 0.627060 F\n0.314700 0.883369 0.372940 F\n0.555097 0.432367 0.381010 F\n0.944904 0.932366 0.618990 F\n0.444904 0.567633 0.618990 F\n0.055097 0.067633 0.381010 F\n0.096811 0.174680 0.070272 F\n0.704157 -0.002215 0.379243 F\n",
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"created_at": "2022-09-04T14:36:03.596269Z",
"updated_at": "2022-09-04T14:36:03.596293Z",
"structure_string": "Zn2 H8 N4 O16\n1.0\n5.600472 0.000000 -0.018244\n0.000000 5.988716 0.000000\n0.128025 0.000000 8.555735\nZn H N O\n2 8 4 16\ndirect\n0.500000 0.500000 0.000000 Zn\n0.499999 0.000000 0.500001 Zn\n0.696932 0.165553 0.891483 H\n0.303066 0.665553 0.608518 H\n0.303067 0.834448 0.108518 H\n0.696932 0.334448 0.391483 H\n0.911829 0.277688 0.980866 H\n0.088169 0.777688 0.519135 H\n0.088170 0.722313 0.019135 H\n0.911830 0.222313 0.480866 H\n0.243479 0.354580 0.303728 N\n0.756520 0.854581 0.196273 N\n0.243478 0.145420 0.803728 N\n0.756520 0.645420 0.696273 N\n0.229867 0.260705 0.931125 O\n0.261898 0.745500 0.511384 O\n0.738100 0.245499 0.988617 O\n0.229867 0.239295 0.431125 O\n0.770132 0.739295 0.068876 O\n0.770131 0.760706 0.568876 O\n0.451324 0.390976 0.244951 O\n0.060278 0.073794 0.742546 O\n0.548675 0.609025 0.755050 O\n0.451323 0.109025 0.744951 O\n0.060278 0.426207 0.242546 O\n0.939721 0.926207 0.257455 O\n0.939721 0.573794 0.757455 O\n0.261899 0.754501 0.011384 O\n0.548676 0.890976 0.255050 O\n0.738101 0.254501 0.488617 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"H",
"N",
"O"
],
"chemical_system": "H-N-O-Zn",
"density": 2.60910320058344,
"density_atomic": 0.10454046134823705,
"volume": 286.9702277290162,
"volume_molar": 5.760583684377969,
"formula_full": "Zn2 H8 N4 O16",
"formula_reduced": "ZnH4(NO4)2",
"formula_anonymous": "AB2C4D8",
"energy_above_hull": 3.12172366,
"spacegroup": 14
},
{
"id": "jvasp-96166",
"created_at": "2022-09-04T14:36:03.642533Z",
"updated_at": "2022-09-04T14:36:03.642548Z",
"structure_string": "Rb4 P4 H16 O20\n1.0\n6.910096 0.000000 -1.793895\n0.000000 7.735656 0.000000\n0.089517 0.000000 9.440104\nRb P H O\n4 4 16 20\ndirect\n0.823325 0.221289 0.459504 Rb\n0.176676 0.721289 0.040496 Rb\n0.176676 0.778712 0.540496 Rb\n0.823325 0.278712 0.959504 Rb\n0.367445 0.209977 0.151148 P\n0.632555 0.709978 0.348852 P\n0.632556 0.790023 0.848852 P\n0.367446 0.290023 0.651148 P\n0.362395 0.175733 0.441294 H\n0.637606 0.675734 0.058706 H\n0.362395 0.324267 0.941294 H\n0.120745 0.409738 0.277110 H\n0.879256 0.909738 0.222890 H\n0.879256 0.590262 0.722890 H\n0.120745 0.090262 0.777110 H\n0.637606 0.824267 0.558706 H\n0.066813 0.016463 0.211559 H\n0.066813 0.483537 0.711559 H\n0.933188 0.983537 0.788441 H\n0.577715 0.509115 0.668353 H\n0.422287 0.009114 0.831647 H\n0.422286 0.490886 0.331647 H\n0.577714 0.990886 0.168353 H\n0.933188 0.516463 0.288442 H\n0.569834 0.378352 0.653319 O\n0.202242 0.086360 0.098049 O\n0.797759 0.586360 0.401951 O\n0.003350 0.034802 0.719006 O\n0.202242 0.413641 0.598049 O\n0.430168 0.878352 0.846681 O\n0.996651 0.534803 0.780994 O\n0.797759 0.913641 0.901951 O\n0.430167 0.621648 0.346681 O\n0.639464 0.868390 0.457410 O\n0.360537 0.131611 0.542590 O\n0.639464 0.631611 0.957410 O\n0.360537 0.368389 0.042590 O\n0.377391 0.208480 0.801299 O\n0.622610 0.708481 0.698701 O\n0.622610 0.791520 0.198702 O\n0.377391 0.291520 0.301299 O\n0.996651 0.965198 0.280994 O\n0.569833 0.121648 0.153320 O\n0.003350 0.465198 0.219007 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"P",
"H",
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],
"chemical_system": "H-O-P-Rb",
"density": 2.632287752960086,
"density_atomic": 0.08698149400932596,
"volume": 505.8547280790833,
"volume_molar": 6.923473583190374,
"formula_full": "Rb4 P4 H16 O20",
"formula_reduced": "RbPH4O5",
"formula_anonymous": "ABC4D5",
"energy_above_hull": 2.532437545454545,
"spacegroup": 14
}
]
}