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"results": [
{
"id": "mp-1522650",
"created_at": "2022-09-04T14:39:18.430039Z",
"structure_string": "Sr1 Ca1 Zr1 Sn1 O6\n1.0\n-0.000000 -4.131122 -4.131122\n4.131122 -0.000000 -4.131122\n4.131122 -4.131122 0.000000\nSr Ca Zr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Zr\n-0.000000 0.000000 0.000000 Sn\n0.752234 0.247766 0.247766 O\n0.247766 0.752234 0.752234 O\n0.752234 0.247766 0.752234 O\n0.247766 0.752234 0.247766 O\n0.752234 0.752234 0.247766 O\n0.247766 0.247766 0.752234 O\n",
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{
"id": "mp-620069",
"created_at": "2022-09-04T14:39:18.435058Z",
"structure_string": "K6 Mo4 Cl18\n1.0\n3.595871 -6.228231 0.000000\n3.595871 6.228231 0.000000\n0.000000 0.000000 17.432802\nK Mo Cl\n6 4 18\ndirect\n0.666667 0.333333 0.433927 K\n0.333333 0.666667 0.566073 K\n0.333333 0.666667 0.933927 K\n0.666667 0.333333 0.066073 K\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.333333 0.666667 0.329675 Mo\n0.666667 0.333333 0.670325 Mo\n0.333333 0.666667 0.170325 Mo\n0.666667 0.333333 0.829675 Mo\n0.541764 0.995910 0.250000 Cl\n0.779756 0.131516 0.907774 Cl\n0.131516 0.351761 0.407774 Cl\n0.351761 0.220244 0.907774 Cl\n0.131516 0.351761 0.092226 Cl\n0.220244 0.868484 0.092226 Cl\n0.004090 0.545854 0.250000 Cl\n0.351761 0.220244 0.592226 Cl\n0.454146 0.458236 0.250000 Cl\n0.779756 0.131516 0.592226 Cl\n0.458236 0.004090 0.750000 Cl\n0.545854 0.541764 0.750000 Cl\n0.995910 0.454146 0.750000 Cl\n0.220244 0.868484 0.407774 Cl\n0.868484 0.648239 0.592226 Cl\n0.648239 0.779756 0.092226 Cl\n0.648239 0.779756 0.407774 Cl\n0.868484 0.648239 0.907774 Cl\n",
"nsites": 28,
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"elements": [
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"density": 2.67206424378416,
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"volume": 780.8471117732192,
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"formula_full": "K6 Mo4 Cl18",
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"updated_at": "2021-11-28T01:34:42.634000Z",
"spacegroup": 176
},
{
"id": "mp-975385",
"created_at": "2022-09-04T14:39:18.436138Z",
"structure_string": "Rb1 B1 O3\n1.0\n3.693680 0.000000 0.000000\n0.000000 3.693680 0.000000\n0.000000 0.000000 3.693680\nRb B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"density_atomic": 0.09921839576022191,
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"formula_full": "Rb1 B1 O3",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:34:31.386000Z",
"spacegroup": 221
},
{
"id": "mp-754780",
"created_at": "2022-09-04T14:39:18.439658Z",
"structure_string": "Li2 Ti3 Co1 O8\n1.0\n5.073838 -2.981500 0.000000\n5.073838 2.981500 0.000000\n3.321842 0.000000 4.857833\nLi Ti Co O\n2 3 1 8\ndirect\n0.121516 0.121516 0.121516 Li\n0.878484 0.878484 0.878484 Li\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Co\n0.259794 0.259794 0.259794 O\n0.257251 0.257251 0.712177 O\n0.712177 0.257251 0.257251 O\n0.257251 0.712177 0.257251 O\n0.742749 0.287823 0.742749 O\n0.287823 0.742749 0.742749 O\n0.742749 0.742749 0.287823 O\n0.740206 0.740206 0.740206 O\n",
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"elements": [
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],
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"density_atomic": 0.09525418133370228,
"volume": 146.97517530442101,
"volume_molar": 6.322179956492137,
"formula_full": "Li2 Ti3 Co1 O8",
"formula_reduced": "Li2Ti3CoO8",
"formula_anonymous": "AB2C3D8",
"energy": -115.22577208,
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"spacegroup": 166
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{
"id": "mp-703306",
"created_at": "2022-09-04T14:39:18.442605Z",
"structure_string": "Li16 H16 Br8 N8\n1.0\n7.797160 0.000000 0.000000\n0.000000 7.937265 0.000000\n0.000000 0.000000 12.664591\nLi H Br N\n16 16 8 8\ndirect\n0.250000 0.186591 0.874353 Li\n0.250000 0.313409 0.374353 Li\n0.750000 0.813409 0.125647 Li\n0.750000 0.686591 0.625647 Li\n0.250000 0.659921 0.571584 Li\n0.250000 0.840079 0.071584 Li\n0.750000 0.340079 0.428416 Li\n0.750000 0.159921 0.928416 Li\n0.010871 0.191388 0.546070 Li\n0.489129 0.308612 0.046070 Li\n0.510871 0.808612 0.453930 Li\n0.989129 0.691388 0.953930 Li\n0.989129 0.808612 0.453930 Li\n0.510871 0.691388 0.953930 Li\n0.489129 0.191388 0.546070 Li\n0.010871 0.308612 0.046070 Li\n0.994583 0.370751 0.660022 H\n0.505417 0.129249 0.160022 H\n0.494583 0.629249 0.339978 H\n0.005417 0.870751 0.839978 H\n0.005417 0.629249 0.339978 H\n0.494583 0.870751 0.839978 H\n0.505417 0.370751 0.660022 H\n0.994583 0.129249 0.160022 H\n0.991032 0.227492 0.913371 H\n0.508968 0.272508 0.413371 H\n0.491032 0.772508 0.086629 H\n0.008968 0.727492 0.586629 H\n0.008968 0.772508 0.086629 H\n0.491032 0.727492 0.586629 H\n0.508968 0.227492 0.913371 H\n0.991032 0.272508 0.413371 H\n0.250000 0.860565 0.847789 Br\n0.250000 0.639435 0.347789 Br\n0.750000 0.139435 0.152211 Br\n0.750000 0.360565 0.652211 Br\n0.250000 0.363842 0.659806 Br\n0.250000 0.136158 0.159806 Br\n0.750000 0.636158 0.340194 Br\n0.750000 0.863842 0.840194 Br\n0.175886 0.996516 0.484806 N\n0.324114 0.503484 0.984806 N\n0.675886 0.003484 0.515194 N\n0.824114 0.496516 0.015194 N\n0.824114 0.003484 0.515194 N\n0.675886 0.496516 0.015194 N\n0.324114 0.996516 0.484806 N\n0.175886 0.503484 0.984806 N\n",
"nsites": 48,
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"elements": [
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"H",
"Br",
"N"
],
"chemical_system": "Br-H-Li-N",
"density": 1.8611306638445997,
"density_atomic": 0.06124106604947081,
"volume": 783.7877930019275,
"volume_molar": 9.833500865473647,
"formula_full": "Li16 H16 Br8 N8",
"formula_reduced": "Li2H2BrN",
"formula_anonymous": "ABC2D2",
"energy": -182.58750431,
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"spacegroup": 62
},
{
"id": "mp-569754",
"created_at": "2022-09-04T14:39:18.453645Z",
"structure_string": "Ba28 Sn12 Se52\n1.0\n9.423619 0.000000 0.000000\n0.000000 12.915345 0.000000\n0.000000 0.000000 25.418879\nBa Sn Se\n28 12 52\ndirect\n0.896635 0.343447 0.843406 Ba\n0.913448 0.024306 0.158661 Ba\n0.603365 0.843447 0.656594 Ba\n0.880021 0.312568 0.030290 Ba\n0.103365 0.656553 0.156594 Ba\n0.913448 0.024306 0.341339 Ba\n0.396635 0.156553 0.343406 Ba\n0.586552 0.524306 0.341339 Ba\n0.119979 0.687432 0.530290 Ba\n0.602122 0.146169 0.750000 Ba\n0.397878 0.853831 0.250000 Ba\n0.896635 0.343447 0.656594 Ba\n0.396635 0.156553 0.156594 Ba\n0.102122 0.353831 0.250000 Ba\n0.380021 0.187432 0.530290 Ba\n0.880021 0.312568 0.469710 Ba\n0.086552 0.975694 0.841339 Ba\n0.413448 0.475694 0.658661 Ba\n0.619979 0.812568 0.030290 Ba\n0.619979 0.812568 0.469710 Ba\n0.603365 0.843447 0.843406 Ba\n0.413448 0.475694 0.841339 Ba\n0.119979 0.687432 0.969710 Ba\n0.103365 0.656553 0.343406 Ba\n0.086552 0.975694 0.658661 Ba\n0.897878 0.646169 0.750000 Ba\n0.586552 0.524306 0.158661 Ba\n0.380021 0.187432 0.969710 Ba\n0.800651 0.049344 0.947592 Sn\n0.800651 0.049344 0.552408 Sn\n0.806251 0.742979 0.250000 Sn\n0.199349 0.950656 0.447592 Sn\n0.300651 0.450656 0.447592 Sn\n0.693749 0.242979 0.250000 Sn\n0.193749 0.257021 0.750000 Sn\n0.699349 0.549344 0.552408 Sn\n0.199349 0.950656 0.052408 Sn\n0.699349 0.549344 0.947592 Sn\n0.306251 0.757021 0.750000 Sn\n0.300651 0.450656 0.052408 Sn\n0.333153 0.216370 0.832148 Se\n0.166847 0.716370 0.832148 Se\n0.833153 0.283630 0.332148 Se\n0.012803 0.166277 0.572762 Se\n0.689083 0.079115 0.461760 Se\n0.639876 0.358920 0.927281 Se\n0.360124 0.641080 0.427281 Se\n0.535537 0.649851 0.750000 Se\n0.189083 0.420885 0.538240 Se\n0.512803 0.333723 0.427238 Se\n0.358651 0.953101 0.750000 Se\n0.512803 0.333723 0.072762 Se\n0.987197 0.833723 0.427238 Se\n0.833153 0.283630 0.167852 Se\n0.360124 0.641080 0.072719 Se\n0.641349 0.046899 0.250000 Se\n0.668616 0.395729 0.750000 Se\n0.168616 0.104271 0.250000 Se\n0.666847 0.783630 0.167852 Se\n0.831384 0.895729 0.750000 Se\n0.189083 0.420885 0.961760 Se\n0.109120 0.408016 0.120892 Se\n0.639876 0.358920 0.572719 Se\n0.390880 0.908016 0.120892 Se\n0.166847 0.716370 0.667852 Se\n0.333153 0.216370 0.667852 Se\n0.609120 0.091984 0.879108 Se\n0.858651 0.546899 0.250000 Se\n0.331384 0.604271 0.250000 Se\n0.666847 0.783630 0.332148 Se\n0.890880 0.591984 0.620892 Se\n0.860124 0.858920 0.927281 Se\n0.310917 0.920885 0.538240 Se\n0.487197 0.666277 0.572762 Se\n0.964463 0.149851 0.750000 Se\n0.487197 0.666277 0.927238 Se\n0.689083 0.079115 0.038240 Se\n0.141349 0.453101 0.750000 Se\n0.860124 0.858920 0.572719 Se\n0.890880 0.591984 0.879108 Se\n0.810917 0.579115 0.461760 Se\n0.310917 0.920885 0.961760 Se\n0.609120 0.091984 0.620892 Se\n0.810917 0.579115 0.038240 Se\n0.035537 0.850149 0.250000 Se\n0.987197 0.833723 0.072762 Se\n0.464463 0.350149 0.250000 Se\n0.139876 0.141080 0.072719 Se\n0.390880 0.908016 0.379108 Se\n0.012803 0.166277 0.927238 Se\n0.109120 0.408016 0.379108 Se\n0.139876 0.141080 0.427281 Se\n",
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"volume": 3093.7137292482803,
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"formula_full": "Ba28 Sn12 Se52",
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"energy": -438.5496526299999,
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"spacegroup": 62
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{
"id": "mp-1217944",
"created_at": "2022-09-04T14:39:18.469282Z",
"structure_string": "Ta2 Sb6 O16\n1.0\n0.000000 -4.965201 -0.000845\n-5.580383 0.000000 0.000000\n0.000000 -0.001917 -11.950409\nTa Sb O\n2 6 16\ndirect\n0.501418 0.632814 0.642971 Ta\n0.001418 0.867186 0.142971 Ta\n0.503975 0.367139 0.145614 Sb\n0.003975 0.132861 0.645614 Sb\n0.545279 0.979161 0.893885 Sb\n0.451579 0.015681 0.394804 Sb\n0.045279 0.520839 0.393885 Sb\n0.951579 0.484319 0.894804 Sb\n0.657180 0.321330 0.989036 O\n0.338985 0.678592 0.491494 O\n0.157180 0.178670 0.489036 O\n0.838985 0.821408 0.991494 O\n0.338603 0.344624 0.304409 O\n0.663177 0.656629 0.801902 O\n0.838603 0.155376 0.804409 O\n0.163177 0.843371 0.301902 O\n0.708916 0.079712 0.198522 O\n0.289991 0.918650 0.701787 O\n0.208916 0.420288 0.698522 O\n0.789991 0.581350 0.201787 O\n0.217333 0.138223 0.096833 O\n0.783564 0.862422 0.592743 O\n0.717333 0.361777 0.596833 O\n0.283564 0.637578 0.092743 O\n",
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"density": 6.762372810804569,
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"volume": 331.11861628053987,
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{
"id": "mp-1221212",
"created_at": "2022-09-04T14:39:18.471889Z",
"structure_string": "Na8 Ca4 Sn2 P8\n1.0\n8.191233 4.724801 0.000000\n-8.191233 4.724801 0.000000\n0.000000 0.294699 7.125771\nNa Ca Sn P\n8 4 2 8\ndirect\n0.469866 0.933131 0.380457 Na\n0.933131 0.469866 0.880457 Na\n0.861315 0.715085 0.187964 Na\n0.293661 0.139309 0.224075 Na\n0.850183 0.139624 0.207488 Na\n0.139309 0.293661 0.724075 Na\n0.715085 0.861315 0.687964 Na\n0.139624 0.850183 0.707488 Na\n0.059811 0.531379 0.386950 Ca\n0.479750 0.534884 0.379276 Ca\n0.531379 0.059811 0.886950 Ca\n0.534884 0.479750 0.879276 Ca\n0.661432 0.326647 0.497636 Sn\n0.326647 0.661432 0.997636 Sn\n0.195840 0.375633 0.141178 P\n0.624826 0.807247 0.089471 P\n0.193632 0.816433 0.112276 P\n0.807247 0.624826 0.589471 P\n0.375633 0.195840 0.641178 P\n0.816433 0.193632 0.612276 P\n0.657202 0.333127 0.141356 P\n0.333127 0.657202 0.641356 P\n",
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"formula_full": "Na8 Ca4 Sn2 P8",
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{
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{
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}