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{
"id": "mp-1226456",
"created_at": "2022-09-04T14:41:45.334295Z",
"structure_string": "Cr8 Se12\n1.0\n6.912269 0.000000 0.000000\n-1.887097 7.078081 0.000000\n-2.108386 -0.645688 8.364426\nCr Se\n8 12\ndirect\n0.492185 0.240438 0.016792 Cr\n0.814159 0.565451 0.338645 Cr\n0.175635 0.906450 0.673743 Cr\n0.507815 0.759562 0.983208 Cr\n0.824365 0.093550 0.326257 Cr\n0.185841 0.434549 0.661355 Cr\n0.828169 0.326714 0.824090 Cr\n0.171831 0.673286 0.175910 Cr\n0.773775 0.072223 0.025662 Se\n0.106412 0.404363 0.361722 Se\n0.448226 0.740283 0.690256 Se\n0.226225 0.927777 0.974338 Se\n0.551774 0.259717 0.309744 Se\n0.893588 0.595637 0.638278 Se\n0.560830 0.768541 0.293771 Se\n0.907011 0.107443 0.632139 Se\n0.223881 0.435257 0.972517 Se\n0.439170 0.231459 0.706229 Se\n0.776119 0.564743 0.027483 Se\n0.092989 0.892557 0.367861 Se\n",
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{
"id": "mp-979271",
"created_at": "2022-09-04T14:41:45.338647Z",
"structure_string": "Tb2 Ag2 Se4\n1.0\n-2.875437 2.875437 6.024716\n2.875437 -2.875437 6.024716\n2.875437 2.875437 -6.024716\nTb Ag Se\n2 2 4\ndirect\n0.758980 0.758980 0.000000 Tb\n0.508980 0.008980 0.500000 Tb\n0.263580 0.263580 0.000000 Ag\n0.013580 0.513580 0.500000 Ag\n0.998855 0.998855 0.000000 Se\n0.748855 0.248855 0.500000 Se\n0.518584 0.518584 0.000000 Se\n0.268584 0.768584 0.500000 Se\n",
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"density_atomic": 0.040150014149507515,
"volume": 199.2527317726519,
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"formula_full": "Tb2 Ag2 Se4",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:26.508000Z",
"spacegroup": 109
},
{
"id": "mp-1521624",
"created_at": "2022-09-04T14:41:45.342065Z",
"structure_string": "Na1 Ca1 Y1 Fe1 O6\n1.0\n0.000000 -4.032739 -4.032739\n4.032739 0.000000 -4.032739\n4.032739 -4.032739 0.000000\nNa Ca Y Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Fe\n0.771008 0.228992 0.228992 O\n0.228992 0.771008 0.771008 O\n0.771008 0.228992 0.771008 O\n0.228992 0.771008 0.228992 O\n0.771008 0.771008 0.228992 O\n0.228992 0.228992 0.771008 O\n",
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"elements": [
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"chemical_system": "Ca-Fe-Na-O-Y",
"density": 3.8461657458562772,
"density_atomic": 0.07623767768536381,
"volume": 131.16873839298242,
"volume_molar": 7.899166059141564,
"formula_full": "Na1 Ca1 Y1 Fe1 O6",
"formula_reduced": "NaCaYFeO6",
"formula_anonymous": "ABCDE6",
"energy": -69.85069639,
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"updated_at": "2021-11-28T01:35:24.336000Z",
"spacegroup": 216
},
{
"id": "mp-726803",
"created_at": "2022-09-04T14:41:45.341860Z",
"structure_string": "Ba1 Mn2 P2 O9\n1.0\n2.543474 4.574302 0.000000\n-2.543474 4.574302 0.000000\n0.000000 1.051039 8.333065\nBa Mn P O\n1 2 2 9\ndirect\n0.893979 0.106021 0.000000 Ba\n0.281702 0.429712 0.631502 Mn\n0.570288 0.718298 0.368498 Mn\n0.220289 0.444764 0.261530 P\n0.555236 0.779711 0.738470 P\n0.610052 0.389948 0.500000 O\n0.064693 0.532983 0.433965 O\n0.467017 0.935307 0.566035 O\n0.356597 0.645050 0.200690 O\n0.354950 0.643403 0.799310 O\n0.955986 0.525637 0.160717 O\n0.474363 0.044014 0.839283 O\n0.889975 0.523125 0.752300 O\n0.476875 0.110025 0.247700 O\n",
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"elements": [
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"density_atomic": 0.07220065446576363,
"volume": 193.90405950736323,
"volume_molar": 8.340839573491126,
"formula_full": "Ba1 Mn2 P2 O9",
"formula_reduced": "BaMn2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -112.79747021,
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"updated_at": "2021-11-28T01:35:23.237000Z",
"spacegroup": 5
},
{
"id": "mp-1277332",
"created_at": "2022-09-04T14:41:45.346300Z",
"structure_string": "Ba4 Nb2 V2 O12\n1.0\n-4.125414 -4.086691 -0.000112\n-0.002637 4.089161 -4.105342\n4.130712 -4.092331 -8.211080\nBa Nb V O\n4 2 2 12\ndirect\n0.625400 0.251228 0.124249 Ba\n0.124456 0.248441 0.625824 Ba\n0.875544 0.751559 0.374176 Ba\n0.374600 0.748773 0.875751 Ba\n0.250522 0.498369 0.252301 Nb\n0.749478 0.501631 0.747700 Nb\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.125284 0.255072 0.124091 O\n0.627194 0.249853 0.628409 O\n0.373471 0.258397 0.371991 O\n0.879176 0.239228 0.879341 O\n0.622598 0.752557 0.124698 O\n0.115756 0.738790 0.629363 O\n0.372806 0.750147 0.371591 O\n0.874716 0.744928 0.875909 O\n0.120824 0.760772 0.120659 O\n0.626530 0.741603 0.628009 O\n0.884244 0.261210 0.370637 O\n0.377402 0.247443 0.875302 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-Nb-O-V",
"density": 6.163706508203827,
"density_atomic": 0.07214544664475646,
"volume": 277.21777229379177,
"volume_molar": 8.34722222963421,
"formula_full": "Ba4 Nb2 V2 O12",
"formula_reduced": "Ba2NbVO6",
"formula_anonymous": "ABC2D6",
"energy": -167.314678,
"energy_per_atom": -8.365733899999999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:23.450000Z",
"spacegroup": 12
},
{
"id": "mp-18720",
"created_at": "2022-09-04T14:41:45.423579Z",
"structure_string": "Mn4 Cd2 O8\n1.0\n5.286510 0.005752 -2.685672\n-1.354874 5.109943 -2.685671\n3.910003 5.087548 1.146979\nMn Cd O\n4 2 8\ndirect\n0.000000 0.500001 0.999998 Mn\n0.000000 0.499999 0.500002 Mn\n0.500003 0.500003 0.499997 Mn\n0.999996 0.999997 0.000003 Mn\n0.374999 0.125001 0.250000 Cd\n0.625001 0.874999 0.750000 Cd\n0.766640 0.733447 0.032762 O\n0.233779 0.700602 0.532765 O\n0.200602 0.733779 0.032765 O\n0.233360 0.266553 0.967238 O\n0.766222 0.299398 0.467236 O\n0.766553 0.733360 0.467238 O\n0.233447 0.266640 0.532763 O\n0.799398 0.266222 0.967236 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.422562720850649,
"density_atomic": 0.07984641161678381,
"volume": 175.33662085143953,
"volume_molar": 7.542155793929428,
"formula_full": "Mn4 Cd2 O8",
"formula_reduced": "Mn2CdO4",
"formula_anonymous": "AB2C4",
"energy": -104.22486328,
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"spacegroup": 141
},
{
"id": "mp-1211822",
"created_at": "2022-09-04T14:41:45.353793Z",
"structure_string": "K8 Co2 Mo6 O24\n1.0\n7.965823 0.000000 0.000000\n-2.777114 9.709137 0.000000\n-2.919052 -1.571444 9.613373\nK Co Mo O\n8 2 6 24\ndirect\n0.000000 0.500000 0.500000 K\n0.216574 0.724802 0.261803 K\n0.783426 0.275198 0.738197 K\n0.252202 0.025192 0.973284 K\n0.747798 0.974808 0.026716 K\n0.642911 0.386755 0.067494 K\n0.357089 0.613245 0.932506 K\n0.500000 0.500000 0.500000 K\n0.167195 0.057970 0.366535 Co\n0.832805 0.942030 0.633465 Co\n0.228682 0.233926 0.679568 Mo\n0.771318 0.766074 0.320432 Mo\n0.123481 0.317103 0.139067 Mo\n0.876519 0.682897 0.860933 Mo\n0.616230 0.109936 0.348399 Mo\n0.383770 0.890064 0.651601 Mo\n0.210911 0.403882 0.713185 O\n0.789089 0.596118 0.286815 O\n0.166686 0.446778 0.284679 O\n0.833314 0.553222 0.715321 O\n0.440753 0.231360 0.799282 O\n0.559247 0.768640 0.200718 O\n0.118973 0.144947 0.187901 O\n0.881027 0.855053 0.812099 O\n0.235181 0.228432 0.500591 O\n0.764819 0.771568 0.499409 O\n0.298364 0.369806 0.059313 O\n0.701636 0.630194 0.940687 O\n0.904615 0.296164 0.013298 O\n0.095385 0.703836 0.986702 O\n0.387386 0.007321 0.345977 O\n0.612614 0.992679 0.654023 O\n0.785682 0.023958 0.419135 O\n0.214318 0.976042 0.580865 O\n0.605996 0.130733 0.172969 O\n0.394004 0.869267 0.827031 O\n0.682046 0.278257 0.450306 O\n0.317954 0.721743 0.549694 O\n0.031613 0.120974 0.718855 O\n0.968387 0.879026 0.281145 O\n",
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"formula_full": "K8 Co2 Mo6 O24",
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{
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"structure_string": "Te4 Mo3 W1 S4\n1.0\n1.680429 -2.910588 0.000000\n1.680429 2.910588 0.000000\n0.000000 0.000000 39.838820\nTe Mo W S\n4 3 1 4\ndirect\n0.000000 0.000000 0.706518 Te\n0.333333 0.666667 0.420446 Te\n0.333333 0.666667 0.515952 Te\n0.000000 0.000000 0.611621 Te\n0.000000 0.000000 0.093945 Mo\n0.333333 0.666667 0.281709 Mo\n0.333333 0.666667 0.659087 Mo\n0.000000 0.000000 0.468197 W\n0.000000 0.000000 0.319692 S\n0.333333 0.666667 0.055935 S\n0.333333 0.666667 0.131946 S\n0.000000 0.000000 0.243700 S\n",
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"formula_full": "Te4 Mo3 W1 S4",
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{
"id": "mp-1520511",
"created_at": "2022-09-04T14:41:45.369342Z",
"structure_string": "Sr2 Hf1 Sn1 O6\n1.0\n0.000000 -4.123488 -4.123488\n4.123488 0.000000 -4.123488\n4.123488 -4.123488 0.000000\nSr Hf Sn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.750041 0.249959 0.249959 O\n0.249959 0.750041 0.750041 O\n0.750041 0.249959 0.750041 O\n0.249959 0.750041 0.249959 O\n0.750041 0.750041 0.249959 O\n0.249959 0.249959 0.750041 O\n",
"nsites": 10,
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"formula_full": "Sr2 Hf1 Sn1 O6",
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{
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"structure_string": "Nd1 Mn4 Al8\n1.0\n0.000000 0.000000 5.195953\n-4.441607 4.441607 2.597977\n-4.441607 -4.441607 2.597977\nNd Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.340326 0.659674 Al\n0.000000 0.659674 0.340326 Al\n0.659674 0.340326 0.340326 Al\n0.340326 0.659674 0.659674 Al\n0.500000 0.772627 0.227373 Al\n0.500000 0.227373 0.772627 Al\n0.727373 0.772627 0.772627 Al\n0.272627 0.227373 0.227373 Al\n",
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{
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"structure_string": "Rb12 As44\n1.0\n11.166872 0.000000 0.000000\n0.000000 11.675608 0.000000\n0.000000 0.000000 15.418610\nRb As\n12 44\ndirect\n0.910306 0.268919 0.483560 Rb\n0.250000 0.000000 0.293810 Rb\n0.089694 0.768919 0.016440 Rb\n0.410306 0.268919 0.516440 Rb\n0.910306 0.231081 0.983560 Rb\n0.750000 0.500000 0.206190 Rb\n0.750000 0.000000 0.706190 Rb\n0.250000 0.500000 0.793810 Rb\n0.410306 0.231081 0.016440 Rb\n0.589694 0.768919 0.983560 Rb\n0.589694 0.731081 0.483560 Rb\n0.089694 0.731081 0.516440 Rb\n0.568206 0.886762 0.282882 As\n0.397458 0.932458 0.635696 As\n0.503291 0.462748 0.353800 As\n0.602542 0.432458 0.864304 As\n0.673130 0.422964 0.616519 As\n0.931794 0.386762 0.782882 As\n0.996709 0.537252 0.353800 As\n0.003291 0.037252 0.146200 As\n0.278733 0.820757 0.744933 As\n0.750000 0.500000 0.968304 As\n0.250000 0.500000 0.031696 As\n0.778733 0.820757 0.255067 As\n0.503291 0.037252 0.853800 As\n0.068206 0.886762 0.717118 As\n0.102542 0.432458 0.135696 As\n0.778733 0.679243 0.755067 As\n0.602542 0.067542 0.364304 As\n0.496709 0.962748 0.146200 As\n0.173130 0.077036 0.883481 As\n0.996709 0.962748 0.853800 As\n0.750000 0.000000 0.468304 As\n0.068206 0.613238 0.217118 As\n0.826870 0.922964 0.116519 As\n0.173130 0.422964 0.383481 As\n0.897458 0.932458 0.364304 As\n0.826870 0.577036 0.616519 As\n0.326870 0.577036 0.383481 As\n0.221267 0.179243 0.744933 As\n0.431794 0.113238 0.717118 As\n0.721267 0.179243 0.255067 As\n0.496709 0.537252 0.646200 As\n0.003291 0.462748 0.646200 As\n0.278733 0.679243 0.244933 As\n0.568206 0.613238 0.782882 As\n0.397458 0.567542 0.135696 As\n0.102542 0.067542 0.635696 As\n0.326870 0.922964 0.883481 As\n0.721267 0.320757 0.755067 As\n0.221267 0.320757 0.244933 As\n0.897458 0.567542 0.864304 As\n0.673130 0.077036 0.116519 As\n0.431794 0.386762 0.217118 As\n0.931794 0.113238 0.282882 As\n0.250000 0.000000 0.531696 As\n",
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"elements": [
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],
"chemical_system": "As-Rb",
"density": 3.570212549055574,
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"formula_full": "Rb12 As44",
"formula_reduced": "Rb3As11",
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"updated_at": "2021-11-28T01:35:22.437000Z",
"spacegroup": 60
},
{
"id": "mp-1041188",
"created_at": "2022-09-04T14:41:36.790432Z",
"structure_string": "Zn2 Bi6 P6 O26\n1.0\n7.140710 0.000000 0.000000\n0.000000 8.476049 0.000000\n0.000000 2.146541 10.791180\nZn Bi P O\n2 6 6 26\ndirect\n0.750000 0.438322 0.157627 Zn\n0.250000 0.561678 0.842373 Zn\n0.250000 0.642688 0.233388 Bi\n0.750000 0.357312 0.766612 Bi\n0.250000 0.199131 0.432918 Bi\n0.500000 0.000000 0.000000 Bi\n0.750000 0.800869 0.567082 Bi\n0.000000 0.000000 0.000000 Bi\n0.250000 0.770653 0.524505 P\n0.750000 0.229347 0.475495 P\n0.250000 0.278846 0.759809 P\n0.750000 0.721154 0.240191 P\n0.750000 0.674982 0.900539 P\n0.250000 0.325018 0.099461 P\n0.750000 0.644407 0.764215 O\n0.574900 0.249039 0.389704 O\n0.250000 0.235631 0.633218 O\n0.566809 0.763832 0.919908 O\n0.750000 0.356707 0.560366 O\n0.750000 0.122848 0.888818 O\n0.250000 0.643293 0.439634 O\n0.066809 0.236168 0.080092 O\n0.250000 0.939380 0.434036 O\n0.750000 0.060620 0.565964 O\n0.081590 0.389908 0.782146 O\n0.250000 0.877152 0.111182 O\n0.581590 0.610092 0.217854 O\n0.750000 0.497257 0.978479 O\n0.750000 0.764369 0.366782 O\n0.433191 0.236168 0.080092 O\n0.925100 0.249039 0.389704 O\n0.425100 0.750961 0.610296 O\n0.418410 0.389908 0.782146 O\n0.250000 0.355593 0.235785 O\n0.750000 0.880077 0.139925 O\n0.250000 0.119923 0.860075 O\n0.918410 0.610092 0.217854 O\n0.933191 0.763832 0.919908 O\n0.074900 0.750961 0.610296 O\n0.250000 0.502743 0.021521 O\n",
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"elements": [
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],
"chemical_system": "Bi-O-P-Zn",
"density": 5.050563778305738,
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"formula_full": "Zn2 Bi6 P6 O26",
"formula_reduced": "ZnBi3P3O13",
"formula_anonymous": "AB3C3D13",
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"updated_at": "2021-11-28T01:35:27.335000Z",
"spacegroup": 11
}
]
}