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"structure_string": "Ba2 Ca2 I8\n1.0\n0.000000 7.899272 0.061510\n8.213951 0.000000 0.000000\n0.000000 -1.608435 -8.081999\nBa Ca I\n2 2 8\ndirect\n0.500000 0.269261 0.250000 Ba\n0.500000 0.730739 0.750000 Ba\n0.000000 0.838438 0.250000 Ca\n0.000000 0.161562 0.750000 Ca\n0.754350 0.565845 0.100933 I\n0.750029 0.932828 0.488597 I\n0.754350 0.434155 0.600933 I\n0.750029 0.067172 0.988597 I\n0.249971 0.932828 0.011403 I\n0.245650 0.565845 0.399067 I\n0.249971 0.067172 0.511403 I\n0.245651 0.434155 0.899067 I\n",
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{
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"structure_string": "Hg4 P4 Se12\n1.0\n6.547098 -0.000000 0.986293\n3.273550 5.785958 0.493147\n0.027675 0.000000 13.825192\nHg P Se\n4 4 12\ndirect\n0.768136 0.813732 0.064686 Hg\n0.231864 0.186268 0.935314 Hg\n0.581869 0.186268 0.564686 Hg\n0.418132 0.813732 0.435314 Hg\n0.529971 0.532783 0.915946 P\n0.062753 0.467218 0.415946 P\n0.470030 0.467218 0.084054 P\n0.937248 0.532783 0.584054 P\n0.171750 0.393232 0.112893 Se\n0.564983 0.606768 0.612893 Se\n0.828250 0.606768 0.887107 Se\n0.035828 0.163727 0.375961 Se\n0.964173 0.836274 0.624039 Se\n0.199555 0.836274 0.875961 Se\n0.387758 0.781722 0.159963 Se\n0.830521 0.781722 0.340037 Se\n0.612243 0.218279 0.840036 Se\n0.169480 0.218279 0.659963 Se\n0.435018 0.393232 0.387107 Se\n0.800446 0.163727 0.124039 Se\n",
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{
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"created_at": "2022-09-04T14:36:47.908609Z",
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"structure_string": "Ag6 As6 S12\n1.0\n8.234216 0.005450 -2.716393\n-3.758017 7.326640 -2.716393\n0.003327 0.005450 8.670703\nAg As S\n6 6 12\ndirect\n0.322447 0.746162 0.909196 Ag\n0.746162 0.909196 0.322447 Ag\n0.677554 0.253838 0.090804 Ag\n0.090804 0.677554 0.253838 Ag\n0.253839 0.090804 0.677553 Ag\n0.909197 0.322447 0.746162 Ag\n0.429840 0.146216 0.356563 As\n0.853784 0.643437 0.570161 As\n0.570161 0.853784 0.643438 As\n0.356563 0.429840 0.146216 As\n0.146216 0.356563 0.429840 As\n0.643438 0.570160 0.853784 As\n0.930960 0.653250 0.856506 S\n0.248125 0.389682 0.854815 S\n0.854815 0.248125 0.389682 S\n0.610319 0.145185 0.751875 S\n0.751875 0.610318 0.145185 S\n0.143495 0.069041 0.346750 S\n0.346750 0.143495 0.069041 S\n0.069041 0.346750 0.143495 S\n0.856506 0.930959 0.653251 S\n0.653251 0.856505 0.930960 S\n0.389682 0.854815 0.248125 S\n0.145185 0.751875 0.610318 S\n",
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{
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"structure_string": "K8 V4 O18\n1.0\n8.108066 -0.024275 0.000000\n-0.933109 8.054231 0.000000\n-0.000000 -0.000000 8.019090\nK V O\n8 4 18\ndirect\n0.463106 0.536894 0.250000 K\n0.536894 0.463106 0.750000 K\n0.987533 0.012467 0.250000 K\n0.012467 0.987533 0.750000 K\n0.905146 0.540848 0.250000 K\n0.540848 0.905146 0.750000 K\n0.094854 0.459152 0.750000 K\n0.459152 0.094854 0.250000 K\n0.774639 0.225361 0.977064 V\n0.225361 0.774638 0.022936 V\n0.774639 0.225361 0.522936 V\n0.225361 0.774638 0.477064 V\n0.321605 0.164419 0.750000 O\n0.164419 0.321605 0.250000 O\n0.768613 0.231387 0.750000 O\n0.231387 0.768613 0.250000 O\n0.645401 0.354599 0.057166 O\n0.354599 0.645400 0.942834 O\n0.645401 0.354599 0.442834 O\n0.354599 0.645400 0.557166 O\n0.024666 0.716371 0.963565 O\n0.975335 0.283628 0.036435 O\n0.283629 0.975334 0.536435 O\n0.975335 0.283628 0.463565 O\n0.716371 0.024665 0.036435 O\n0.835581 0.678395 0.750000 O\n0.716371 0.024665 0.463565 O\n0.024666 0.716371 0.536435 O\n0.283629 0.975334 0.963565 O\n0.678395 0.835580 0.250000 O\n",
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{
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"structure_string": "Li4 Fe4 Se8 O24\n1.0\n8.379714 0.006090 -2.690483\n-4.454312 7.097703 -2.690511\n-0.003367 -0.006127 8.801068\nLi Fe Se O\n4 4 8 24\ndirect\n0.374997 0.689964 0.814956 Li\n0.310040 0.124997 0.685040 Li\n0.874991 0.560035 0.185033 Li\n0.439961 0.624999 0.314959 Li\n0.165867 0.625000 0.040866 Fe\n0.875000 0.834135 0.459136 Fe\n0.375000 0.415864 0.540865 Fe\n0.584134 0.124999 0.959135 Fe\n0.130680 0.962364 0.274870 Se\n0.062505 0.287633 0.668315 Se\n0.605810 0.937500 0.225128 Se\n0.037628 0.312503 0.168310 Se\n0.712369 0.380678 0.774873 Se\n0.144191 0.869318 0.831690 Se\n0.619317 0.394188 0.331685 Se\n0.687498 0.855812 0.725130 Se\n0.263127 0.880539 0.212177 O\n0.697289 0.572284 0.272259 O\n0.630539 0.513122 0.712174 O\n0.175036 0.550024 0.227741 O\n0.949048 0.736876 0.617416 O\n0.486873 0.199047 0.117413 O\n0.685953 0.840795 0.520296 O\n0.429499 0.409204 0.345158 O\n0.081635 0.369461 0.882585 O\n0.800951 0.918367 0.287829 O\n0.574967 0.302706 0.874991 O\n0.052704 0.824963 0.374990 O\n0.834343 0.314052 0.154841 O\n0.159209 0.679503 0.845161 O\n0.668365 0.050952 0.787827 O\n0.064051 0.084343 0.654843 O\n0.590790 0.935950 0.020294 O\n0.915657 0.570494 0.979706 O\n0.449977 0.677715 0.625008 O\n0.119461 0.331634 0.382582 O\n0.320497 0.165657 0.479707 O\n0.322281 0.947289 0.772259 O\n0.427718 0.699979 0.125012 O\n0.300026 0.425037 0.727741 O\n",
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{
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"created_at": "2022-09-04T14:35:59.483640Z",
"updated_at": "2022-09-04T14:35:59.483667Z",
"structure_string": "Ca4 H16 N24 O8\n1.0\n10.975644 0.000000 -3.422517\n0.000000 6.060509 0.000000\n-0.080163 0.000000 7.888898\nCa H N O\n4 16 24 8\ndirect\n0.512139 0.745941 0.179834 Ca\n0.012139 0.754059 0.679835 Ca\n0.487861 0.254059 0.820166 Ca\n0.987861 0.245941 0.320165 Ca\n0.109353 0.696213 0.379755 H\n0.609353 0.803787 0.879755 H\n0.890647 0.303787 0.620245 H\n0.390647 0.196213 0.120245 H\n0.696175 0.980273 0.007331 H\n0.803825 0.480273 0.492668 H\n0.303825 0.019728 0.992669 H\n0.196175 0.519728 0.507332 H\n0.702656 0.458629 0.112782 H\n0.797343 0.958629 0.387217 H\n0.297344 0.541371 0.887218 H\n0.129016 0.204193 0.703498 H\n0.629016 0.295807 0.203498 H\n0.870984 0.795808 0.296502 H\n0.370984 0.704193 0.796502 H\n0.202657 0.041371 0.612783 H\n0.629762 0.600404 0.610940 N\n0.129762 0.899596 0.110941 N\n0.608451 0.127790 0.623725 N\n0.108451 0.372210 0.123724 N\n0.391549 0.872210 0.376275 N\n0.659433 0.611615 0.480431 N\n0.340567 0.388385 0.519569 N\n0.840566 0.111615 0.019569 N\n0.159434 0.888385 0.980431 N\n0.870238 0.100404 0.889059 N\n0.891549 0.627791 0.876275 N\n0.370238 0.399596 0.389059 N\n0.900107 0.084948 0.758946 N\n0.373151 0.896946 0.512277 N\n0.645868 0.071922 0.348509 N\n0.873150 0.603054 0.012277 N\n0.354132 0.928078 0.651491 N\n0.854132 0.571922 0.151490 N\n0.400107 0.415052 0.258946 N\n0.145868 0.428078 0.848510 N\n0.599893 0.584948 0.741054 N\n0.099893 0.915052 0.241054 N\n0.626849 0.103054 0.487723 N\n0.126850 0.396946 0.987723 N\n0.382073 0.589378 0.892992 O\n0.882072 0.910622 0.392991 O\n0.617927 0.410622 0.107008 O\n0.117927 0.089378 0.607008 O\n0.388434 0.082552 0.025417 O\n0.888434 0.417448 0.525417 O\n0.611566 0.917449 0.974583 O\n0.111566 0.582552 0.474583 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"N",
"O"
],
"chemical_system": "Ca-H-N-O",
"density": 2.033553134207656,
"density_atomic": 0.0994091130507703,
"volume": 523.0908757172244,
"volume_molar": 6.057936315078445,
"formula_full": "Ca4 H16 N24 O8",
"formula_reduced": "CaH4(N3O)2",
"formula_anonymous": "AB2C4D6",
"energy_above_hull": 4.264619763076923,
"spacegroup": 14
},
{
"id": "jvasp-53226",
"created_at": "2022-09-04T14:36:47.009460Z",
"updated_at": "2022-09-04T14:36:47.009481Z",
"structure_string": "Ca10 Mn2 Pb6\n1.0\n4.701436 -8.143127 -0.000000\n4.701436 8.143127 0.000000\n0.000000 0.000000 6.831467\nCa Mn Pb\n10 2 6\ndirect\n0.000000 0.708828 0.750000 Ca\n0.666667 0.333333 0.000000 Ca\n0.708828 0.708828 0.250000 Ca\n0.291173 0.000000 0.250000 Ca\n0.666667 0.333333 0.500000 Ca\n0.333333 0.666667 0.000000 Ca\n0.291173 0.291173 0.750000 Ca\n0.708828 0.000000 0.750000 Ca\n0.000000 0.291173 0.250000 Ca\n0.333333 0.666667 0.500000 Ca\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.635968 0.250000 Pb\n0.364033 0.364033 0.250000 Pb\n0.635968 0.635968 0.750000 Pb\n0.000000 0.364033 0.750000 Pb\n0.635968 0.000000 0.250000 Pb\n0.364033 0.000000 0.750000 Pb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"Pb"
],
"chemical_system": "Ca-Mn-Pb",
"density": 5.567719474660131,
"density_atomic": 0.03441175308763823,
"volume": 523.0770996804042,
"volume_molar": 17.500244014488587,
"formula_full": "Ca10 Mn2 Pb6",
"formula_reduced": "Ca5MnPb3",
"formula_anonymous": "AB3C5",
"energy_above_hull": 0.3295379779310347,
"spacegroup": 193
}
]
}