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{
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{
"id": "mp-1113920",
"created_at": "2022-09-04T14:48:24.100289Z",
"structure_string": "Na2 Li1 Ce1 Cl6\n1.0\n0.000000 5.247559 5.247559\n5.247559 0.000000 5.247559\n5.247559 5.247559 0.000000\nNa Li Ce Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.740701 0.259299 0.259299 Cl\n0.259299 0.259299 0.740701 Cl\n0.259299 0.740701 0.740701 Cl\n0.259299 0.740701 0.259299 Cl\n0.740701 0.259299 0.740701 Cl\n0.740701 0.740701 0.259299 Cl\n",
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{
"id": "mp-1175464",
"created_at": "2022-09-04T14:48:24.113610Z",
"structure_string": "Li9 Co7 O16\n1.0\n3.009411 0.000000 0.000000\n1.466065 6.202420 0.000000\n0.329712 0.022917 15.454256\nLi Co O\n9 7 16\ndirect\n0.562482 0.876985 0.687240 Li\n0.812881 0.374692 0.437523 Li\n0.058741 0.880132 0.186522 Li\n0.187119 0.625308 0.562477 Li\n0.437518 0.123015 0.312760 Li\n0.681309 0.630909 0.061361 Li\n0.318691 0.369091 0.938639 Li\n0.941259 0.119868 0.813478 Li\n0.000000 0.000000 0.000000 Li\n0.619025 0.757549 0.880494 Co\n0.380975 0.242451 0.119506 Co\n0.872815 0.253507 0.625239 Co\n0.127185 0.746493 0.374761 Co\n0.500000 0.000000 0.500000 Co\n0.752395 0.498017 0.248392 Co\n0.247605 0.501983 0.751608 Co\n0.066029 0.795574 0.784929 O\n0.353267 0.299747 0.533626 O\n0.609333 0.795959 0.282976 O\n0.721990 0.550758 0.658893 O\n0.981148 0.046559 0.408503 O\n0.236010 0.540967 0.157387 O\n0.818754 0.308319 0.040076 O\n0.481124 0.033018 0.901476 O\n0.018852 0.953441 0.591497 O\n0.278010 0.449242 0.341107 O\n0.518876 0.966982 0.098524 O\n0.646733 0.700253 0.466374 O\n0.933971 0.204426 0.215071 O\n0.181246 0.691681 0.959924 O\n0.763990 0.459033 0.842613 O\n0.390667 0.204041 0.717024 O\n",
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"formula_full": "Li9 Co7 O16",
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"spacegroup": 2
},
{
"id": "mp-8719",
"created_at": "2022-09-04T14:48:24.133936Z",
"structure_string": "K4 Mn2 Te4\n1.0\n-3.503021 3.749835 7.153617\n3.503021 -3.749835 7.153617\n3.503021 3.749835 -7.153617\nK Mn Te\n4 2 4\ndirect\n0.465328 0.142646 0.322682 K\n0.534672 0.857354 0.677318 K\n0.180036 0.357354 0.822682 K\n0.819964 0.642646 0.177318 K\n0.000000 0.250000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.089823 0.892426 0.197398 Te\n0.910177 0.107574 0.802602 Te\n0.304972 0.607574 0.697398 Te\n0.695028 0.392426 0.302602 Te\n",
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"volume": 375.8725195357742,
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"formula_full": "K4 Mn2 Te4",
"formula_reduced": "K2MnTe2",
"formula_anonymous": "AB2C2",
"energy": -44.963687240000006,
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"updated_at": "2021-11-28T01:39:35.403000Z",
"spacegroup": 72
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{
"id": "mp-1047659",
"created_at": "2022-09-04T14:48:24.154150Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n1.498626 -4.954327 0.000000\n1.498626 4.954327 0.000000\n0.000000 0.000000 9.577914\nMg Mn O\n2 4 8\ndirect\n0.605560 0.394440 0.750000 Mg\n0.394440 0.605560 0.250000 Mg\n0.133669 0.866331 0.070637 Mn\n0.866331 0.133669 0.929363 Mn\n0.133669 0.866331 0.429363 Mn\n0.866331 0.133669 0.570637 Mn\n0.781057 0.218943 0.386111 O\n0.218943 0.781057 0.613889 O\n0.218943 0.781057 0.886111 O\n0.781057 0.218943 0.113889 O\n0.042394 0.957606 0.250000 O\n0.957606 0.042394 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"density": 4.627614643610917,
"density_atomic": 0.09843491620388128,
"volume": 142.2259553815517,
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"formula_full": "Mg2 Mn4 O8",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:38:56.912000Z",
"spacegroup": 63
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{
"id": "mp-974856",
"created_at": "2022-09-04T14:48:24.155023Z",
"structure_string": "Rb3 Re1\n1.0\n-3.021583 3.021583 5.571939\n3.021583 -3.021583 5.571939\n3.021583 3.021583 -5.571939\nRb Re\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Re\n",
"nsites": 4,
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"elements": [
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"density": 3.6118966116002253,
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"volume": 203.48640604024055,
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"formula_full": "Rb3 Re1",
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"energy": -9.15889493,
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"spacegroup": 139
},
{
"id": "mp-1101209",
"created_at": "2022-09-04T14:48:24.177015Z",
"structure_string": "V20 Bi4 O40\n1.0\n-4.982172 4.982172 7.695320\n4.982172 -4.982172 7.695320\n4.982172 4.982172 -7.695320\nV Bi O\n20 4 40\ndirect\n0.740255 0.928475 0.474064 V\n0.874135 0.349502 0.817289 V\n0.928475 0.454411 0.188220 V\n0.733809 0.259745 0.188220 V\n0.056846 0.874135 0.524633 V\n0.851057 0.669004 0.520061 V\n0.148943 0.330997 0.479939 V\n0.349502 0.532212 0.475367 V\n0.943154 0.125865 0.475367 V\n0.071525 0.545589 0.811780 V\n0.266191 0.740255 0.811780 V\n0.125865 0.650498 0.182711 V\n0.532212 0.056846 0.182711 V\n0.330997 0.851057 0.182054 V\n0.259745 0.071525 0.525936 V\n0.454411 0.266191 0.525936 V\n0.545589 0.733809 0.474064 V\n0.669003 0.148943 0.817946 V\n0.467788 0.943154 0.817289 V\n0.650498 0.467788 0.524633 V\n0.112026 0.112026 0.000000 Bi\n0.887974 0.887974 0.000000 Bi\n0.682049 0.682049 0.000000 Bi\n0.317951 0.317951 0.000000 Bi\n0.848030 0.889298 0.343457 O\n0.864873 0.156259 0.622317 O\n0.889298 0.545840 0.041268 O\n0.702404 0.049714 0.960636 O\n0.910922 0.258232 0.960636 O\n0.941215 0.641862 0.377333 O\n0.735471 0.436119 0.377333 O\n0.741768 0.702404 0.652690 O\n0.950286 0.910922 0.652690 O\n0.954281 0.333315 0.287596 O\n0.156259 0.533942 0.291387 O\n0.757445 0.135127 0.291387 O\n0.843741 0.466058 0.708613 O\n0.045719 0.666685 0.712404 O\n0.242555 0.864873 0.708613 O\n0.049714 0.089078 0.347310 O\n0.258232 0.297596 0.347310 O\n0.058785 0.358138 0.622667 O\n0.264529 0.563881 0.622667 O\n0.297596 0.950286 0.039364 O\n0.089078 0.741768 0.039364 O\n0.110702 0.454160 0.958732 O\n0.295140 0.655815 0.950955 O\n0.504572 0.848030 0.958732 O\n0.135127 0.843741 0.377683 O\n0.533942 0.242555 0.377683 O\n0.333315 0.045719 0.379034 O\n0.344185 0.295140 0.639326 O\n0.151970 0.110702 0.656543 O\n0.545840 0.504572 0.656543 O\n0.563881 0.941215 0.299352 O\n0.358138 0.735471 0.299352 O\n0.436119 0.058785 0.700648 O\n0.641862 0.264529 0.700648 O\n0.655815 0.704860 0.360674 O\n0.454160 0.495428 0.343457 O\n0.666685 0.954281 0.620966 O\n0.466058 0.757445 0.622317 O\n0.704860 0.344185 0.049045 O\n0.495428 0.151970 0.041268 O\n",
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"formula_full": "V20 Bi4 O40",
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{
"id": "mp-1049",
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"structure_string": "Sr6 As6\n1.0\n4.181659 -7.242846 0.000000\n4.181659 7.242846 0.000000\n0.000000 0.000000 6.224382\nSr As\n6 6\ndirect\n0.000000 0.647527 0.500000 Sr\n0.352473 0.352473 0.500000 Sr\n0.647527 0.000000 0.500000 Sr\n0.000000 0.313207 0.000000 Sr\n0.686793 0.686793 0.000000 Sr\n0.313207 0.000000 0.000000 Sr\n0.666667 0.333333 0.209145 As\n0.666667 0.333333 0.790855 As\n0.333333 0.666667 0.790855 As\n0.333333 0.666667 0.209145 As\n0.000000 0.000000 0.703916 As\n0.000000 0.000000 0.296084 As\n",
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"volume": 377.03711154021767,
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"formula_full": "Sr6 As6",
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"spacegroup": 189
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{
"id": "mp-1210313",
"created_at": "2022-09-04T14:48:24.113129Z",
"structure_string": "Na8 Al12 S1 O28\n1.0\n9.487727 0.000000 0.000000\n0.000000 9.487727 0.000000\n0.000000 0.000000 9.487727\nNa Al S O\n8 12 1 28\ndirect\n0.797175 0.797175 0.797175 Na\n0.202825 0.202825 0.797175 Na\n0.202825 0.797175 0.202825 Na\n0.797175 0.202825 0.202825 Na\n0.233108 0.233108 0.233108 Na\n0.766892 0.766892 0.233108 Na\n0.766892 0.233108 0.766892 Na\n0.233108 0.766892 0.766892 Na\n0.251013 0.500000 0.000000 Al\n0.748987 0.500000 0.000000 Al\n0.000000 0.251013 0.500000 Al\n0.500000 0.251013 0.000000 Al\n0.000000 0.748987 0.500000 Al\n0.500000 0.748987 0.000000 Al\n0.500000 0.000000 0.251013 Al\n0.251013 0.000000 0.500000 Al\n0.500000 0.000000 0.748987 Al\n0.748987 0.000000 0.500000 Al\n0.000000 0.500000 0.251013 Al\n0.000000 0.500000 0.748987 Al\n0.000000 0.000000 0.000000 S\n0.090851 0.090851 0.090851 O\n0.909149 0.909149 0.090851 O\n0.909149 0.090851 0.909149 O\n0.090851 0.909149 0.909149 O\n0.349328 0.349328 0.040913 O\n0.650672 0.650672 0.040913 O\n0.650672 0.349328 0.959087 O\n0.040913 0.349328 0.349328 O\n0.349328 0.650672 0.959087 O\n0.040913 0.650672 0.650672 O\n0.959087 0.650672 0.349328 O\n0.959087 0.349328 0.650672 O\n0.349328 0.040913 0.349328 O\n0.349328 0.959087 0.650672 O\n0.650672 0.959087 0.349328 O\n0.650672 0.040913 0.650672 O\n0.145893 0.145893 0.543426 O\n0.854107 0.854107 0.543426 O\n0.854107 0.145893 0.456574 O\n0.543426 0.145893 0.145893 O\n0.145893 0.854107 0.456574 O\n0.543426 0.854107 0.854107 O\n0.456574 0.854107 0.145893 O\n0.456574 0.145893 0.854107 O\n0.145893 0.543426 0.145893 O\n0.145893 0.456574 0.854107 O\n0.854107 0.456574 0.145893 O\n0.854107 0.543426 0.854107 O\n",
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{
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"structure_string": "Ta1 Mn1 Ru2\n1.0\n0.000000 3.103609 3.103609\n3.103609 0.000000 3.103609\n3.103609 3.103609 0.000000\nTa Mn Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
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"structure_string": "Er10 Ga4 As2\n1.0\n4.225906 -7.308224 0.000000\n4.225906 7.308224 0.000000\n0.000000 0.000000 6.428688\nEr Ga As\n10 4 2\ndirect\n0.665658 0.331580 0.246016 Er\n0.331580 0.665658 0.246016 Er\n0.331580 0.665658 0.753984 Er\n0.665658 0.331580 0.753984 Er\n0.244312 0.003507 0.500000 Er\n0.003507 0.244312 0.500000 Er\n0.756183 0.756183 0.500000 Er\n0.759307 0.999509 0.000000 Er\n0.999509 0.759307 0.000000 Er\n0.240877 0.240877 0.000000 Er\n0.398787 0.398787 0.500000 Ga\n0.396068 0.997894 0.000000 Ga\n0.997894 0.396068 0.000000 Ga\n0.601108 0.601108 0.000000 Ga\n0.607941 0.999901 0.500000 As\n0.999901 0.607941 0.500000 As\n",
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},
{
"id": "mp-1211480",
"created_at": "2022-09-04T14:48:24.125770Z",
"structure_string": "K4 Li4 Lu4 F20\n1.0\n-5.891757 0.000000 2.541105\n0.095603 0.000000 -6.238649\n0.000000 -11.724510 0.000000\nK Li Lu F\n4 4 4 20\ndirect\n0.947317 0.962513 0.349406 K\n0.052683 0.037487 0.650594 K\n0.052683 0.537487 0.849406 K\n0.947317 0.462513 0.150594 K\n0.559105 0.962567 0.745364 Li\n0.440895 0.037433 0.254636 Li\n0.440895 0.537433 0.245364 Li\n0.559105 0.462567 0.754636 Li\n0.681455 0.819999 0.997928 Lu\n0.318545 0.180001 0.002072 Lu\n0.318545 0.680001 0.497928 Lu\n0.681455 0.319999 0.502072 Lu\n0.722396 0.778246 0.809186 F\n0.277604 0.221754 0.190814 F\n0.277604 0.721754 0.309186 F\n0.722396 0.278246 0.690814 F\n0.663993 0.952979 0.530734 F\n0.336007 0.047021 0.469266 F\n0.336007 0.547021 0.030734 F\n0.663993 0.452979 0.969266 F\n0.953317 0.669503 0.506887 F\n0.046683 0.330497 0.493113 F\n0.046683 0.830497 0.006887 F\n0.953317 0.169503 0.993113 F\n0.464308 0.966853 0.896961 F\n0.535692 0.033147 0.103039 F\n0.535692 0.533147 0.396961 F\n0.464308 0.466853 0.603039 F\n0.285038 0.772995 0.671404 F\n0.714962 0.227005 0.328596 F\n0.714962 0.727005 0.171404 F\n0.285038 0.272995 0.828596 F\n",
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],
"chemical_system": "F-K-Li-Lu",
"density": 4.902794713982402,
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"formula_full": "K4 Li4 Lu4 F20",
"formula_reduced": "KLiLuF5",
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"updated_at": "2021-11-28T01:38:57.902000Z",
"spacegroup": 14
},
{
"id": "mp-11607",
"created_at": "2022-09-04T14:48:24.126616Z",
"structure_string": "Si6 N8\n1.0\n-3.244147 3.244147 3.244147\n3.244147 -3.244147 3.244147\n3.244147 3.244147 -3.244147\nSi N\n6 8\ndirect\n0.375000 0.250000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.500000 0.000000 0.062750 N\n0.562750 0.500000 0.000000 N\n0.937250 0.937250 0.937250 N\n0.000000 0.562750 0.500000 N\n0.437250 0.437250 0.437250 N\n0.000000 0.062750 0.500000 N\n0.500000 0.000000 0.562750 N\n0.062750 0.500000 0.000000 N\n",
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"elements": [
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],
"chemical_system": "N-Si",
"density": 3.4113281709965495,
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"volume": 136.57196749471183,
"volume_molar": 5.874682943737851,
"formula_full": "Si6 N8",
"formula_reduced": "Si3N4",
"formula_anonymous": "A3B4",
"energy": -116.04520137,
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"updated_at": "2021-11-28T01:39:26.687000Z",
"spacegroup": 220
}
]
}