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{
"id": "mp-15107",
"created_at": "2022-09-04T14:47:40.528727Z",
"structure_string": "K8 Sn8 As8 O40\n1.0\n6.820482 0.000000 0.000000\n0.000000 11.144812 0.000000\n0.000000 0.000000 13.704016\nK Sn As O\n8 8 8 40\ndirect\n0.224683 0.298305 0.629982 K\n0.689479 0.561441 0.112114 K\n0.810521 0.561441 0.612114 K\n0.310521 0.061441 0.887886 K\n0.724683 0.798305 0.870018 K\n0.275317 0.298305 0.129982 K\n0.775317 0.798305 0.370018 K\n0.189479 0.061441 0.387886 K\n0.746078 0.250399 0.749823 Sn\n0.253922 0.750399 0.250177 Sn\n0.753922 0.250399 0.249823 Sn\n0.500232 0.998963 0.625987 Sn\n0.499768 0.498963 0.374013 Sn\n0.999768 0.998963 0.125987 Sn\n0.000232 0.498963 0.874013 Sn\n0.246078 0.750399 0.750177 Sn\n0.333925 0.747743 0.502276 As\n0.833925 0.247743 0.997724 As\n0.166075 0.747743 0.002276 As\n0.497712 0.501540 0.822815 As\n0.502288 0.001540 0.177185 As\n0.002288 0.501540 0.322815 As\n0.666075 0.247743 0.497724 As\n0.997712 0.001540 0.677185 As\n0.470130 0.886320 0.259216 O\n0.529870 0.386320 0.740784 O\n0.029870 0.886320 0.759216 O\n0.970130 0.386320 0.240784 O\n0.976690 0.124622 0.753020 O\n0.023310 0.624622 0.246980 O\n0.523310 0.124622 0.253020 O\n0.476690 0.624622 0.746980 O\n0.044708 0.877478 0.232794 O\n0.955292 0.377478 0.767206 O\n0.455292 0.877478 0.732794 O\n0.544708 0.377478 0.267206 O\n0.525207 0.134813 0.723292 O\n0.474793 0.634813 0.276708 O\n0.974793 0.134813 0.223292 O\n0.820863 0.225701 0.400359 O\n0.025207 0.634813 0.776708 O\n0.303258 0.473502 0.898563 O\n0.803258 0.973502 0.601437 O\n0.196742 0.473502 0.398563 O\n0.192045 0.028477 0.599927 O\n0.807955 0.528477 0.400073 O\n0.307955 0.028477 0.099927 O\n0.692045 0.528477 0.900073 O\n0.505143 0.129184 0.510107 O\n0.494857 0.629184 0.489893 O\n0.994857 0.129184 0.010107 O\n0.005143 0.629184 0.989893 O\n0.016808 0.872781 0.010932 O\n0.983192 0.372781 0.989068 O\n0.483192 0.872781 0.510932 O\n0.516808 0.372781 0.489068 O\n0.817169 0.270831 0.596629 O\n0.182831 0.770831 0.403371 O\n0.682831 0.270831 0.096629 O\n0.317169 0.770831 0.903371 O\n0.320863 0.725701 0.099641 O\n0.679137 0.225701 0.900359 O\n0.179137 0.725701 0.599641 O\n0.696742 0.973502 0.101437 O\n",
"nsites": 64,
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"elements": [
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"O"
],
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"density": 3.9881240020203275,
"density_atomic": 0.06143902329297726,
"volume": 1041.6832262259525,
"volume_molar": 9.80181721197439,
"formula_full": "K8 Sn8 As8 O40",
"formula_reduced": "KSnAsO5",
"formula_anonymous": "ABCD5",
"energy": -406.07733425,
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"updated_at": "2021-11-28T01:38:16.393000Z",
"spacegroup": 33
},
{
"id": "mp-27407",
"created_at": "2022-09-04T14:47:45.642994Z",
"structure_string": "Ca12 Be17 O29\n1.0\n0.000000 7.043787 7.043787\n7.043787 0.000000 7.043787\n7.043787 7.043787 0.000000\nCa Be O\n12 17 29\ndirect\n0.293366 0.706634 0.293366 Ca\n0.706634 0.293366 0.706634 Ca\n0.706634 0.706634 0.293366 Ca\n0.293366 0.706634 0.706634 Ca\n0.706634 0.293366 0.293366 Ca\n0.293366 0.293366 0.706634 Ca\n0.495893 0.004107 0.495893 Ca\n0.004107 0.495893 0.004107 Ca\n0.004107 0.004107 0.495893 Ca\n0.495893 0.004107 0.004107 Ca\n0.004107 0.495893 0.495893 Ca\n0.495893 0.495893 0.004107 Ca\n0.842571 0.842571 0.472287 Be\n0.158741 0.158741 0.158741 Be\n0.523777 0.158741 0.158741 Be\n0.158741 0.158741 0.523777 Be\n0.158741 0.523777 0.158741 Be\n0.842571 0.842571 0.842571 Be\n0.472287 0.842571 0.842571 Be\n0.842571 0.472287 0.842571 Be\n0.674108 0.674108 0.674108 Be\n0.977675 0.674108 0.674108 Be\n0.674108 0.674108 0.977675 Be\n0.674108 0.977675 0.674108 Be\n0.500000 0.500000 0.500000 Be\n0.362196 0.913413 0.362196 Be\n0.362196 0.362196 0.913413 Be\n0.913413 0.362196 0.362196 Be\n0.362196 0.362196 0.362196 Be\n0.979509 0.249224 0.249224 O\n0.522043 0.249224 0.249224 O\n0.979509 0.522043 0.249224 O\n0.249224 0.522043 0.249224 O\n0.522043 0.249224 0.979509 O\n0.430887 0.430887 0.430887 O\n0.249224 0.249224 0.979509 O\n0.249224 0.979509 0.522043 O\n0.750000 0.750000 0.750000 O\n0.430887 0.707338 0.430887 O\n0.430887 0.430887 0.707338 O\n0.707338 0.430887 0.430887 O\n0.750782 0.476376 0.022059 O\n0.750782 0.750782 0.476376 O\n0.476376 0.022059 0.750782 O\n0.750782 0.022059 0.750782 O\n0.022059 0.750782 0.476376 O\n0.022059 0.750782 0.750782 O\n0.476376 0.750782 0.750782 O\n0.022059 0.476376 0.750782 O\n0.750782 0.476376 0.750782 O\n0.476376 0.750782 0.022059 O\n0.750782 0.750782 0.022059 O\n0.750782 0.022059 0.476376 O\n0.249224 0.522043 0.979509 O\n0.249224 0.249224 0.522043 O\n0.522043 0.979509 0.249224 O\n0.249224 0.979509 0.249224 O\n0.979509 0.249224 0.522043 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
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"Be",
"O"
],
"chemical_system": "Be-Ca-O",
"density": 2.608870434415032,
"density_atomic": 0.08298113177493732,
"volume": 698.9540725632481,
"volume_molar": 7.2572410512950585,
"formula_full": "Ca12 Be17 O29",
"formula_reduced": "Ca12Be17O29",
"formula_anonymous": "A12B17C29",
"energy": -415.61001814,
"energy_per_atom": -7.165689967931035,
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"band_gap": 3.6699,
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"updated_at": "2021-11-28T01:38:21.179000Z",
"spacegroup": 216
},
{
"id": "mp-5069",
"created_at": "2022-09-04T14:47:45.908892Z",
"structure_string": "La1 Mn2 Si2\n1.0\n-2.008766 2.008766 5.299100\n2.008766 -2.008766 5.299100\n2.008766 2.008766 -5.299100\nLa Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.628888 0.628888 0.000000 Si\n0.371112 0.371112 0.000000 Si\n",
"nsites": 5,
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"elements": [
"La",
"Mn",
"Si"
],
"chemical_system": "La-Mn-Si",
"density": 5.920529868919348,
"density_atomic": 0.05845870626030819,
"volume": 85.53045935939329,
"volume_molar": 10.301529310594516,
"formula_full": "La1 Mn2 Si2",
"formula_reduced": "La(MnSi)2",
"formula_anonymous": "AB2C2",
"energy": -36.70528078,
"energy_per_atom": -7.3410561560000005,
"energy_above_hull": null,
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"energy_uncorrected": -36.84728078,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:20.875000Z",
"spacegroup": 139
},
{
"id": "mp-1198963",
"created_at": "2022-09-04T14:47:40.538801Z",
"structure_string": "K10 Tb2 H16 C16 O32\n1.0\n-6.000323 -6.008187 0.000000\n-6.000323 6.008187 0.000000\n4.965989 0.000000 -14.775892\nK Tb H C O\n10 2 16 16 32\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.598918 0.202409 0.512160 K\n0.797591 0.401082 0.987840 K\n0.401082 0.797591 0.487840 K\n0.202409 0.598918 0.012160 K\n0.790351 0.596826 0.497638 K\n0.403174 0.209649 0.002362 K\n0.209649 0.403174 0.502362 K\n0.596826 0.790351 0.997638 K\n0.197614 0.802386 0.750000 Tb\n0.802386 0.197614 0.250000 Tb\n0.993502 0.396949 0.714915 H\n0.603051 0.006498 0.785085 H\n0.006498 0.603051 0.285085 H\n0.396949 0.993502 0.214915 H\n0.332301 0.404073 0.774234 H\n0.595927 0.667699 0.725766 H\n0.667699 0.595927 0.225766 H\n0.404073 0.332301 0.274234 H\n0.810882 0.965648 0.739565 H\n0.034352 0.189118 0.760435 H\n0.189118 0.034352 0.260435 H\n0.965648 0.810882 0.239565 H\n0.834002 0.601558 0.769796 H\n0.398442 0.165998 0.730204 H\n0.165998 0.398442 0.230204 H\n0.601558 0.834002 0.269796 H\n0.994896 0.424193 0.648541 C\n0.575807 0.005104 0.851459 C\n0.005104 0.575807 0.351459 C\n0.424193 0.994896 0.148541 C\n0.378264 0.489826 0.840718 C\n0.510174 0.621736 0.659282 C\n0.621736 0.510174 0.159282 C\n0.489826 0.378264 0.340718 C\n0.817943 0.926513 0.667319 C\n0.073487 0.182057 0.832681 C\n0.182057 0.073487 0.332681 C\n0.926513 0.817943 0.167319 C\n0.897231 0.670357 0.838746 C\n0.329643 0.102769 0.661254 C\n0.102769 0.329643 0.161254 C\n0.670357 0.897231 0.338746 C\n0.062883 0.559200 0.650758 O\n0.440800 0.937117 0.849242 O\n0.937117 0.440800 0.349242 O\n0.559200 0.062883 0.150758 O\n0.930256 0.321005 0.576936 O\n0.678995 0.069744 0.923064 O\n0.069744 0.678995 0.423064 O\n0.321005 0.930256 0.076936 O\n0.333447 0.634785 0.847684 O\n0.365215 0.666553 0.652316 O\n0.666553 0.365215 0.152316 O\n0.634785 0.333447 0.347684 O\n0.700785 0.950403 0.607168 O\n0.049597 0.299215 0.892832 O\n0.299215 0.049597 0.392832 O\n0.950403 0.700785 0.107168 O\n0.947724 0.859489 0.653460 O\n0.140511 0.052276 0.846540 O\n0.052276 0.140511 0.346540 O\n0.859489 0.947723 0.153460 O\n0.029687 0.748385 0.844789 O\n0.251615 0.970313 0.655211 O\n0.970313 0.251615 0.155211 O\n0.748385 0.029687 0.344789 O\n0.834961 0.667272 0.904265 O\n0.332728 0.165039 0.595735 O\n0.165039 0.332728 0.095735 O\n0.667272 0.834961 0.404265 O\n0.467903 0.436893 0.902772 O\n0.563107 0.532097 0.597228 O\n0.532097 0.563107 0.097228 O\n0.436893 0.467903 0.402772 O\n",
"nsites": 76,
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"elements": [
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"H",
"C",
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],
"chemical_system": "C-H-K-O-Tb",
"density": 2.2274800034169977,
"density_atomic": 0.07133650334141277,
"volume": 1065.3732162378071,
"volume_molar": 8.441878250155254,
"formula_full": "K10 Tb2 H16 C16 O32",
"formula_reduced": "K5TbH8(CO2)8",
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"energy": -505.12428232,
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"spacegroup": 15
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{
"id": "mp-568018",
"created_at": "2022-09-04T14:47:40.556299Z",
"structure_string": "Rb2 Sb4\n1.0\n2.119316 7.098748 0.000000\n-2.119316 7.098748 0.000000\n0.000000 2.131307 8.459979\nRb Sb\n2 4\ndirect\n0.164709 0.164709 0.302227 Rb\n0.835291 0.835291 0.697773 Rb\n0.434711 0.434711 0.313643 Sb\n0.095233 0.095233 0.892495 Sb\n0.904767 0.904767 0.107505 Sb\n0.565289 0.565289 0.686357 Sb\n",
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],
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"formula_full": "Rb2 Sb4",
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{
"id": "mp-1096829",
"created_at": "2022-09-04T14:47:39.542622Z",
"structure_string": "B2 Pt2\n1.0\n1.614714 -2.796766 0.000000\n1.614714 2.796766 0.000000\n0.000000 0.000000 5.261273\nB Pt\n2 2\ndirect\n0.333333 0.666667 0.250000 B\n0.666667 0.333333 0.750000 B\n0.000000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n",
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"density": 14.38971917085515,
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"volume": 47.51957797898967,
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"spacegroup": 194
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{
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"created_at": "2022-09-04T14:47:40.158130Z",
"structure_string": "Ta10 Ga4 Sn2\n1.0\n-5.199678 5.199678 2.668076\n5.199678 -5.199678 2.668076\n5.199678 5.199678 -2.668076\nTa Ga Sn\n10 4 2\ndirect\n0.734721 0.576862 0.311583 Ta\n0.265279 0.423138 0.688417 Ta\n0.765279 0.076862 0.842141 Ta\n0.234721 0.923138 0.157859 Ta\n0.576862 0.265279 0.842141 Ta\n0.423138 0.734721 0.157859 Ta\n0.076862 0.234721 0.311583 Ta\n0.923138 0.765279 0.688417 Ta\n0.750000 0.250000 0.500000 Ta\n0.250000 0.750000 0.500000 Ta\n0.166460 0.666460 0.832920 Ga\n0.833540 0.333540 0.167080 Ga\n0.333540 0.166460 0.500000 Ga\n0.666460 0.833540 0.500000 Ga\n0.250000 0.250000 0.000000 Sn\n0.750000 0.750000 0.000000 Sn\n",
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],
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"density": 13.384700515414481,
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"volume": 288.54336185491195,
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"formula_full": "Ta10 Ga4 Sn2",
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{
"id": "mp-1067744",
"created_at": "2022-09-04T14:47:41.932887Z",
"structure_string": "Y1 Tl1 Se2\n1.0\n7.900790 -2.095959 0.000000\n7.900790 2.095959 0.000000\n7.344764 0.000000 3.587473\nY Tl Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Tl\n0.765347 0.765347 0.765347 Se\n0.234653 0.234653 0.234653 Se\n",
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"formula_full": "Y1 Tl1 Se2",
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{
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"updated_at": "2021-11-28T01:38:11.672000Z",
"spacegroup": 148
}
]
}