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{
"id": "jvasp-55455",
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{
"id": "jvasp-56745",
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"updated_at": "2022-09-04T14:38:33.971523Z",
"structure_string": "Na8 P4 Se12\n1.0\n7.984350 0.000000 0.000000\n0.000000 8.816386 -1.056415\n0.000000 -0.018465 8.879434\nNa P Se\n8 4 12\ndirect\n0.250000 0.278081 0.221919 Na\n0.750000 0.221919 0.278081 Na\n0.152724 0.815200 0.184801 Na\n0.847276 0.184801 0.815199 Na\n0.250000 0.778082 0.721919 Na\n0.347276 0.315200 0.684801 Na\n0.652724 0.684801 0.315200 Na\n0.750000 0.721920 0.778081 Na\n0.552533 0.920402 0.079599 P\n0.947467 0.420402 0.579599 P\n0.447467 0.079599 0.920401 P\n0.052533 0.579599 0.420401 P\n0.462361 0.000292 0.311319 Se\n0.537639 -0.000292 0.688680 Se\n0.537639 0.311320 0.000292 Se\n0.172369 0.055494 0.944506 Se\n0.962361 0.811320 0.500292 Se\n0.962361 0.499708 0.188681 Se\n0.462361 0.688681 -0.000292 Se\n0.672369 0.444507 0.555494 Se\n0.327632 0.555494 0.444507 Se\n0.037639 0.188681 0.499708 Se\n0.037639 0.500293 0.811320 Se\n0.827632 0.944507 0.055494 Se\n",
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{
"id": "jvasp-29653",
"created_at": "2022-09-04T14:38:34.203815Z",
"updated_at": "2022-09-04T14:38:34.203841Z",
"structure_string": "Cu4 P16 Se16 I4\n1.0\n9.513112 -0.127664 -0.000000\n-2.050875 9.290291 0.000000\n-0.000000 0.000000 12.503787\nCu P Se I\n4 16 16 4\ndirect\n0.904991 0.095009 0.500000 Cu\n0.595009 0.404991 0.000000 Cu\n0.404991 0.595009 0.000000 Cu\n0.095008 0.904991 0.500000 Cu\n0.755783 0.540382 0.259888 P\n0.255784 0.040382 0.240113 P\n0.540382 0.755784 0.259888 P\n0.244216 0.459617 0.740113 P\n0.716152 0.353295 0.145840 P\n0.459617 0.244217 0.740113 P\n0.959617 0.744217 0.759888 P\n0.146705 0.783848 0.645840 P\n0.646706 0.283848 0.854160 P\n0.744216 0.959618 0.759888 P\n0.783848 0.146706 0.645840 P\n0.040382 0.255784 0.240113 P\n0.216152 0.853294 0.354160 P\n0.853294 0.216153 0.354160 P\n0.353294 0.716152 0.145840 P\n0.283847 0.646706 0.854160 P\n0.850752 0.446571 0.407281 Se\n0.553429 0.149248 0.592719 Se\n0.350752 0.946571 0.092719 Se\n0.016576 0.016576 0.190972 Se\n0.149248 0.553429 0.592719 Se\n0.946570 0.350752 0.092719 Se\n0.446570 0.850752 0.407281 Se\n0.983423 0.983424 0.809028 Se\n0.516576 0.516576 0.309028 Se\n0.349444 0.849445 0.750000 Se\n0.053429 0.649248 0.907281 Se\n0.649248 0.053430 0.907281 Se\n0.483423 0.483424 0.690972 Se\n0.650555 0.150556 0.250000 Se\n0.849444 0.349445 0.750000 Se\n0.150555 0.650555 0.250000 Se\n0.310623 0.310623 0.015165 I\n0.810623 0.810623 0.484835 I\n0.189377 0.189377 0.515166 I\n0.689377 0.689377 0.984835 I\n",
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{
"id": "jvasp-40964",
"created_at": "2022-09-04T14:38:36.214125Z",
"updated_at": "2022-09-04T14:38:36.214151Z",
"structure_string": "K12 Tl12\n1.0\n7.755454 7.609455 -0.000000\n-7.755454 7.609455 -0.000000\n0.000000 0.000000 8.029953\nK Tl\n12 12\ndirect\n0.968334 0.468336 0.249999 K\n0.202142 0.202142 0.927687 K\n0.797857 0.797857 0.072313 K\n0.702141 0.702141 0.572311 K\n0.822366 0.177634 0.000000 K\n0.677632 0.322366 0.499999 K\n0.297858 0.297858 0.427688 K\n0.322366 0.677632 0.499999 K\n0.468336 0.968334 0.249999 K\n0.031664 0.531664 0.750000 K\n0.531664 0.031664 0.750000 K\n0.177634 0.822366 0.000000 K\n0.724423 0.490288 0.924282 Tl\n0.775577 0.009713 0.424281 Tl\n0.490288 0.724423 0.924282 Tl\n0.009713 0.775577 0.424281 Tl\n0.275577 0.509713 0.075719 Tl\n0.544410 0.544410 0.218996 Tl\n0.955589 0.955589 0.718994 Tl\n0.455589 0.455589 0.781005 Tl\n0.044410 0.044410 0.281005 Tl\n0.990286 0.224425 0.575717 Tl\n0.224425 0.990286 0.575717 Tl\n0.509713 0.275577 0.075719 Tl\n",
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{
"id": "jvasp-59047",
"created_at": "2022-09-04T14:38:36.299997Z",
"updated_at": "2022-09-04T14:38:36.300014Z",
"structure_string": "K8 Sn4 Te12\n1.0\n8.091680 0.000000 -3.015519\n-0.000000 8.679865 0.000000\n-0.002391 0.000000 12.357730\nK Sn Te\n8 4 12\ndirect\n0.077757 0.000000 0.155515 K\n0.422243 0.500000 0.844485 K\n0.922243 0.000000 0.844485 K\n0.577757 0.500000 0.155515 K\n0.234601 0.000000 0.469201 K\n0.734601 0.500000 0.469201 K\n0.265400 0.500000 0.530799 K\n0.765400 0.000000 0.530799 K\n0.585332 0.000000 0.170666 Sn\n0.914668 0.500000 0.829334 Sn\n0.414668 0.000000 0.829334 Sn\n0.085332 0.500000 0.170666 Sn\n0.671527 0.828220 -0.000000 Te\n0.341765 0.309915 0.302903 Te\n0.538863 0.190085 0.697097 Te\n0.158235 0.809915 0.697097 Te\n0.961137 0.690085 0.302903 Te\n0.658235 0.690085 0.697097 Te\n0.461137 0.809915 0.302903 Te\n0.841765 0.190085 0.302903 Te\n0.038863 0.309915 0.697097 Te\n0.828473 0.328220 -0.000000 Te\n0.328473 0.171781 -0.000000 Te\n0.171527 0.671781 -0.000000 Te\n",
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{
"id": "jvasp-26919",
"created_at": "2022-09-04T14:38:36.328192Z",
"updated_at": "2022-09-04T14:38:36.328212Z",
"structure_string": "K8 Na4 In4 Sb8\n1.0\n7.022898 -0.000000 -0.000000\n0.000000 10.708398 -1.663289\n-0.000000 0.012551 10.836798\nK Na In Sb\n8 4 4 8\ndirect\n0.750000 0.422939 0.077061 K\n0.250000 0.077061 0.422939 K\n0.250000 0.577061 0.922939 K\n0.750000 0.922939 0.577061 K\n0.778034 0.326856 0.673144 K\n0.278034 0.173144 0.826856 K\n0.221966 0.673144 0.326856 K\n0.721966 0.826856 0.173144 K\n0.000000 0.618830 0.618830 Na\n0.500000 0.881170 0.881170 Na\n0.000000 0.381170 0.381170 Na\n0.500000 0.118830 0.118830 Na\n0.000000 0.132396 0.132396 In\n0.500000 0.367604 0.367604 In\n0.000000 0.867604 0.867604 In\n0.500000 0.632396 0.632396 In\n0.208833 0.892928 0.107072 Sb\n0.750000 0.642186 0.857814 Sb\n0.250000 0.857814 0.642186 Sb\n0.250000 0.357813 0.142187 Sb\n0.750000 0.142187 0.357813 Sb\n0.791167 0.107072 0.892928 Sb\n0.291167 0.392928 0.607072 Sb\n0.708833 0.607072 0.392928 Sb\n",
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{
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"created_at": "2022-09-04T14:38:36.776775Z",
"updated_at": "2022-09-04T14:38:36.776812Z",
"structure_string": "Sr8 Sb4 N12\n1.0\n6.538267 -0.015835 -0.000376\n-10.409610 5.284792 -0.000000\n0.000436 0.000859 12.413127\nSr Sb N\n8 4 12\ndirect\n0.499995 0.037571 0.855159 Sr\n0.500005 0.537576 0.644841 Sr\n0.500004 0.962428 0.144841 Sr\n0.499994 0.462423 0.355159 Sr\n0.500060 0.866824 0.575127 Sr\n0.499940 0.366764 0.924873 Sr\n0.499940 0.133175 0.424873 Sr\n0.500059 0.633234 0.075127 Sr\n0.499936 0.753687 0.340495 Sb\n0.500063 0.253750 0.159505 Sb\n0.500063 0.246312 0.659505 Sb\n0.499937 0.746249 0.840495 Sb\n0.000001 0.069351 0.750000 N\n0.000000 0.569437 0.750000 N\n-0.000000 0.430563 0.250000 N\n0.500193 0.075595 0.642164 N\n0.499807 0.575402 0.857836 N\n0.499806 0.924404 0.357836 N\n0.500192 0.424597 0.142164 N\n0.499922 0.153148 0.028190 N\n0.500077 0.653225 0.471810 N\n0.500078 0.846851 0.971810 N\n0.499922 0.346774 0.528190 N\n-0.000000 0.930649 0.250000 N\n",
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{
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"created_at": "2022-09-04T14:38:40.248886Z",
"updated_at": "2022-09-04T14:38:40.248902Z",
"structure_string": "V4 Pb8 N12\n1.0\n6.231629 -0.003978 0.000000\n9.834747 5.080385 0.000000\n-0.000000 -0.000000 12.632525\nV Pb N\n4 8 12\ndirect\n0.000000 0.254061 0.837529 V\n0.000001 0.745938 0.162471 V\n0.000000 0.245939 0.337529 V\n0.000001 0.754060 0.662471 V\n0.000001 0.364800 0.075542 Pb\n0.000002 0.864800 0.424457 Pb\n0.000000 0.135199 0.575542 Pb\n0.000001 0.635199 0.924457 Pb\n0.000000 0.062027 0.130508 Pb\n0.000001 0.562026 0.369492 Pb\n0.000001 0.437973 0.630508 Pb\n0.000002 0.937972 0.869491 Pb\n0.500001 0.519944 0.250000 N\n0.000000 0.148875 0.949902 N\n0.000002 0.851124 0.050098 N\n0.000001 0.351125 0.449902 N\n0.000001 0.648874 0.550097 N\n0.000001 0.407903 0.884935 N\n0.000001 0.592096 0.115064 N\n0.000000 0.092097 0.384935 N\n0.000002 0.907902 0.615064 N\n0.500001 0.480054 0.750000 N\n0.500000 0.019945 0.250000 N\n0.500002 0.980054 0.750000 N\n",
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{
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"created_at": "2022-09-04T14:38:40.991217Z",
"updated_at": "2022-09-04T14:38:40.991245Z",
"structure_string": "Co4 Sb2 O12\n1.0\n5.131663 -0.006904 -0.000010\n-2.583349 4.433996 -0.000010\n-0.000020 -0.000034 8.889887\nCo Sb O\n4 2 12\ndirect\n0.833221 0.166780 0.500000 Co\n0.333225 0.666784 0.000000 Co\n0.666783 0.333226 0.000000 Co\n0.166779 0.833223 0.500000 Co\n0.500000 0.500001 0.500000 Sb\n0.000006 0.000006 0.000000 Sb\n0.851944 0.500619 0.393417 O\n0.499382 0.148057 0.606583 O\n0.148056 0.499383 0.606583 O\n0.000625 0.351951 0.106583 O\n0.648059 0.999387 0.893417 O\n0.146932 0.146932 0.391608 O\n0.500618 0.851945 0.393417 O\n0.999385 0.648060 0.893417 O\n0.853069 0.853071 0.608392 O\n0.646938 0.646939 0.108392 O\n0.353071 0.353072 0.891609 O\n0.351951 0.000625 0.106583 O\n",
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"spacegroup": 64
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{
"id": "jvasp-112437",
"created_at": "2022-09-04T14:38:41.244906Z",
"updated_at": "2022-09-04T14:38:41.244923Z",
"structure_string": "Li4 Mn4 Sn2 O12\n1.0\n5.243717 0.019892 0.000008\n-2.309402 4.707838 -0.000010\n-0.000024 0.000020 10.125854\nLi Mn Sn O\n4 4 2 12\ndirect\n0.102411 0.602410 0.750000 Li\n0.397592 0.897590 0.250000 Li\n0.602410 0.102408 0.750000 Li\n0.897590 0.397590 0.250001 Li\n0.337506 0.662498 -0.000001 Mn\n0.837503 0.162494 0.500000 Mn\n0.162497 0.837505 0.499999 Mn\n0.662495 0.337504 0.000002 Mn\n-0.000002 -0.000002 0.000001 Sn\n0.500003 0.500000 0.500000 Sn\n0.560050 0.196015 0.386328 O\n0.303986 0.939950 0.886328 O\n0.439952 0.803984 0.613672 O\n0.196016 0.560049 0.386327 O\n0.939953 0.303985 0.886327 O\n0.158834 0.158833 0.592397 O\n0.841167 0.841166 0.407603 O\n0.658835 0.658835 0.907603 O\n0.341168 0.341167 0.092398 O\n0.803985 0.439949 0.613673 O\n0.060050 0.696016 0.113673 O\n0.696017 0.060051 0.113672 O\n",
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{
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"created_at": "2022-09-04T14:38:42.917418Z",
"updated_at": "2022-09-04T14:38:42.917446Z",
"structure_string": "Li4 Co2 Ni4 O12\n1.0\n4.895227 -0.001046 0.000000\n-2.336056 4.301871 0.000000\n0.000000 0.000000 9.763040\nLi Co Ni O\n4 2 4 12\ndirect\n0.143753 0.642398 0.249046 Li\n0.357601 0.856246 0.750954 Li\n0.643754 0.142397 0.250954 Li\n0.857602 0.356245 0.749046 Li\n0.997785 0.002214 0.000000 Co\n0.497784 0.502214 0.500000 Co\n0.334764 0.665235 0.000000 Ni\n0.834765 0.165234 0.500000 Ni\n0.162919 0.837080 0.500000 Ni\n0.662919 0.337080 0.000000 Ni\n0.330446 -0.003991 0.102356 O\n0.003990 0.669554 0.897644 O\n0.683150 0.024040 0.892352 O\n0.475959 0.816849 0.392352 O\n0.183149 0.524040 0.607648 O\n0.170215 0.173808 0.401559 O\n0.975959 0.316849 0.107648 O\n0.670214 0.673808 0.098441 O\n0.326191 0.329785 0.901559 O\n0.503991 0.169553 0.602356 O\n0.826191 0.829784 0.598441 O\n0.830446 0.496008 0.397644 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.623612141489694,
"density_atomic": 0.10701823628273707,
"volume": 205.5724404005038,
"volume_molar": 5.627209874857022,
"formula_full": "Li4 Co2 Ni4 O12",
"formula_reduced": "Li2Co(NiO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.2097969727272724,
"spacegroup": 64
},
{
"id": "jvasp-116526",
"created_at": "2022-09-04T14:38:43.709393Z",
"updated_at": "2022-09-04T14:38:43.709423Z",
"structure_string": "Ba8 O16\n1.0\n7.766578 0.000000 0.000000\n-0.000000 6.879864 3.975939\n-0.000000 0.088624 8.190429\nBa O\n8 16\ndirect\n0.143604 0.498443 0.686071 Ba\n0.356396 0.498443 0.186070 Ba\n0.856396 0.501556 0.313930 Ba\n0.643604 0.501556 0.813931 Ba\n0.002242 0.958521 0.770532 Ba\n0.497758 0.958521 0.270532 Ba\n0.997759 0.041478 0.229469 Ba\n0.502242 0.041478 0.729469 Ba\n0.792079 0.736445 0.461065 O\n0.707921 0.736445 0.961065 O\n0.390252 0.776151 0.624265 O\n0.109748 0.776151 0.124264 O\n0.609748 0.223848 0.375736 O\n0.890252 0.223848 0.875737 O\n0.298016 0.731936 0.805227 O\n0.390226 0.224162 0.901510 O\n0.701984 0.268063 0.194774 O\n0.798016 0.268063 0.694774 O\n0.292079 0.263554 0.038936 O\n0.109775 0.224162 0.401510 O\n0.609775 0.775837 0.098491 O\n0.890226 0.775837 0.598491 O\n0.201984 0.731936 0.305227 O\n0.207921 0.263554 0.538936 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ba",
"O"
],
"chemical_system": "Ba-O",
"density": 5.172140097722615,
"density_atomic": 0.055184778178558026,
"volume": 434.9025363904637,
"volume_molar": 10.912684545934978,
"formula_full": "Ba8 O16",
"formula_reduced": "BaO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.1172178333333331,
"spacegroup": 64
}
]
}