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{
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"structure_string": "C4 N4 O10\n1.0\n4.017620 0.000000 0.000000\n0.459896 9.128018 0.000000\n0.048783 0.178663 10.211925\nC N O\n4 4 10\ndirect\n0.930296 0.543954 0.679209 C\n0.932214 0.456135 0.318522 C\n0.058376 0.955752 0.180814 C\n0.064206 0.044206 0.817108 C\n0.445166 0.618762 0.948770 N\n0.438693 0.382761 0.055615 N\n0.565349 0.883282 0.448988 N\n0.580626 0.115004 0.555278 N\n0.791414 0.444212 0.723883 O\n0.792418 0.558967 0.269175 O\n0.178519 0.054849 0.231458 O\n0.189091 0.942043 0.764011 O\n0.068840 0.643358 0.633943 O\n0.070907 0.353909 0.368943 O\n0.939787 0.856962 0.129127 O\n0.940791 0.145827 0.871083 O\n0.572283 0.999243 0.501956 O\n0.441022 0.500773 0.002119 O\n",
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{
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"formula_full": "Li2 Ti4 P6 O24",
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{
"id": "mp-37920",
"created_at": "2022-09-04T14:45:54.063794Z",
"structure_string": "Ag2 Au2 S4\n1.0\n4.890420 0.000000 0.000000\n0.000000 5.579938 0.000000\n0.000000 0.000000 7.933298\nAg Au S\n2 2 4\ndirect\n0.000000 0.000000 0.250000 Ag\n0.000000 0.000000 0.750000 Ag\n0.500000 0.500000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.674057 0.884823 0.000000 S\n0.674057 0.115177 0.500000 S\n0.325943 0.884823 0.500000 S\n0.325943 0.115177 0.000000 S\n",
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{
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"structure_string": "Li4 Ni4 O8\n1.0\n10.047800 0.040929 0.045893\n8.417966 5.486152 0.045902\n13.447123 4.024924 2.571188\nLi Ni O\n4 4 8\ndirect\n0.500003 0.500003 0.999996 Li\n0.999999 0.500003 0.499999 Li\n0.500003 0.999999 0.499999 Li\n0.499996 0.499996 0.500006 Li\n0.999998 0.999995 0.000005 Ni\n0.999997 0.500006 0.999998 Ni\n0.500004 0.999996 0.000000 Ni\n0.000007 0.000009 0.499989 Ni\n0.028101 0.028127 0.221750 O\n0.957881 0.457939 0.313184 O\n0.457953 0.957898 0.313161 O\n0.971895 0.971869 0.778255 O\n0.531084 0.531062 0.218881 O\n0.042117 0.542059 0.686818 O\n0.542046 0.042100 0.686841 O\n0.468916 0.468938 0.781119 O\n",
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"formula_full": "Li4 Ni4 O8",
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"spacegroup": 74
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{
"id": "mp-1027334",
"created_at": "2022-09-04T14:45:54.068423Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n1.699195 -2.943092 0.000000\n1.699195 2.943092 0.000000\n0.000000 0.000000 40.197223\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.000000 0.000000 0.327195 Te\n0.333333 0.666667 0.423658 Te\n0.333333 0.666667 0.517409 Te\n0.000000 0.000000 0.233883 Te\n0.000000 0.000000 0.093907 Mo\n0.333333 0.666667 0.280523 Mo\n0.333333 0.666667 0.657951 Mo\n0.000000 0.000000 0.470545 W\n0.000000 0.000000 0.698999 Se\n0.000000 0.000000 0.616847 Se\n0.333333 0.666667 0.056510 S\n0.333333 0.666667 0.131320 S\n",
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"formula_full": "Te4 Mo3 W1 Se2 S2",
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},
{
"id": "mp-753040",
"created_at": "2022-09-04T14:45:54.069647Z",
"structure_string": "Li1 Mn1 P3 H1 O10\n1.0\n4.258924 4.579038 0.000000\n-4.258924 4.579038 0.000000\n0.000000 2.643663 5.942595\nLi Mn P H O\n1 1 3 1 10\ndirect\n0.998801 0.001199 0.500000 Li\n0.335371 0.664629 0.000000 Mn\n0.799590 0.554952 0.105166 P\n0.428279 0.571721 0.500000 P\n0.445048 0.200410 0.894834 P\n0.760023 0.239977 0.000000 H\n0.657076 0.672059 0.949629 O\n0.317327 0.980216 0.982475 O\n0.401791 0.729158 0.640353 O\n0.688057 0.593618 0.350668 O\n0.700896 0.190137 0.856556 O\n0.809863 0.299104 0.143444 O\n0.406382 0.311943 0.649332 O\n0.270842 0.598209 0.359647 O\n0.019784 0.682673 0.017525 O\n0.327941 0.342924 0.050371 O\n",
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"formula_full": "Li1 Mn1 P3 H1 O10",
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{
"id": "mp-1233482",
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"structure_string": "Ba2 Mg1 Mn2 P4 O14\n1.0\n5.338502 -0.715544 -0.076088\n-1.374218 9.623485 -1.580133\n-0.019555 -0.123378 7.573807\nBa Mg Mn P O\n2 1 2 4 14\ndirect\n0.156446 0.814567 0.973138 Ba\n0.810196 0.148665 0.043654 Ba\n0.473329 0.490622 0.559497 Mg\n0.099225 0.641609 0.434770 Mn\n0.917175 0.350537 0.554474 Mn\n0.660122 0.767327 0.240574 P\n0.325914 0.245388 0.767491 P\n0.667957 0.823918 0.625909 P\n0.322723 0.170081 0.383125 P\n0.552027 0.309393 0.389536 O\n0.374457 0.793292 0.644718 O\n0.833530 0.938839 0.769918 O\n0.353159 0.045676 0.245841 O\n0.064114 0.206445 0.362423 O\n0.748582 0.679702 0.609658 O\n0.727102 0.875611 0.435637 O\n0.335276 0.130725 0.582508 O\n0.058225 0.275220 0.768321 O\n0.859892 0.680086 0.226324 O\n0.543180 0.381894 0.753737 O\n0.378753 0.678283 0.234103 O\n0.363261 0.170887 0.920679 O\n0.700354 0.863376 0.098966 O\n",
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{
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"structure_string": "Cs1 Mg14 Si1\n1.0\n6.382727 0.000000 -0.000000\n-3.191363 5.527603 -0.000000\n0.000000 -0.000000 11.134769\nCs Mg Si\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Cs\n0.158229 0.829114 0.125000 Mg\n0.171575 0.835787 0.625000 Mg\n0.670886 0.341771 0.125000 Mg\n0.664213 0.328425 0.625000 Mg\n0.670886 0.829114 0.125000 Mg\n0.664213 0.835787 0.625000 Mg\n0.331750 0.168250 0.348982 Mg\n0.331750 0.168250 0.901018 Mg\n0.331750 0.663502 0.348982 Mg\n0.331750 0.663502 0.901018 Mg\n0.836498 0.168250 0.348982 Mg\n0.836498 0.168250 0.901018 Mg\n0.833333 0.666667 0.384867 Mg\n0.833333 0.666667 0.865133 Mg\n0.166667 0.333333 0.125000 Si\n",
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"formula_full": "Cs1 Mg14 Si1",
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{
"id": "mp-1228522",
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"structure_string": "Al4 Zn4 S10\n1.0\n6.197107 0.000000 0.000000\n0.000000 6.576370 0.000000\n0.000000 3.283770 9.438233\nAl Zn S\n4 4 10\ndirect\n0.877972 0.159678 0.500223 Al\n0.874310 0.371783 0.103221 Al\n0.374310 0.628217 0.896779 Al\n0.377972 0.840322 0.499777 Al\n0.880521 0.967349 0.890539 Zn\n0.866283 0.762700 0.306396 Zn\n0.380521 0.032651 0.109461 Zn\n0.366283 0.237300 0.693604 Zn\n0.494956 0.956853 0.901325 S\n0.498634 0.573403 0.698058 S\n0.509321 0.163073 0.497144 S\n0.491375 0.760272 0.309032 S\n0.506628 0.377773 0.094024 S\n0.994956 0.043147 0.098675 S\n0.006628 0.622227 0.905976 S\n0.991375 0.239728 0.690968 S\n0.009321 0.836927 0.502856 S\n0.998634 0.426597 0.301942 S\n",
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{
"id": "mp-1344597",
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"structure_string": "Li2 V1 Si7 O16\n1.0\n7.308476 0.000000 0.000000\n-1.952587 7.361232 0.000000\n-1.624741 -3.929116 6.322696\nLi V Si O\n2 1 7 16\ndirect\n0.632195 0.904437 0.336141 Li\n0.347949 0.848419 0.737284 Li\n0.131672 0.759025 0.404534 V\n0.158631 0.231636 0.210093 Si\n0.722527 0.348900 0.837294 Si\n0.704104 0.661057 0.171006 Si\n0.280974 0.670238 0.147820 Si\n0.296205 0.353832 0.837769 Si\n0.846603 0.246784 0.569077 Si\n0.848757 0.784756 0.800465 Si\n0.817602 0.783012 0.304167 O\n0.911368 0.242811 0.062650 O\n0.356053 0.771398 0.299299 O\n0.282157 0.253447 0.069661 O\n0.766944 0.413876 0.316184 O\n0.759027 0.604199 0.730340 O\n0.212742 0.023925 0.431192 O\n0.458820 0.694733 0.064382 O\n0.507406 0.267511 0.876711 O\n0.786880 0.012610 0.583506 O\n0.303092 0.599854 0.719245 O\n0.214055 0.427211 0.259248 O\n0.746060 0.760643 0.953098 O\n0.719901 0.276532 0.676618 O\n0.092860 0.269585 0.687382 O\n0.095414 0.789566 0.914836 O\n",
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"formula_full": "Li2 V1 Si7 O16",
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{
"id": "mp-648832",
"created_at": "2022-09-04T14:45:54.087691Z",
"structure_string": "Sm20 Pd42\n1.0\n-5.849012 0.000000 0.000000\n2.923411 12.585936 0.000000\n-0.008151 -0.258292 -16.736603\nSm Pd\n20 42\ndirect\n0.538039 0.068791 0.279651 Sm\n0.315707 0.628973 0.198217 Sm\n0.461961 0.931209 0.720349 Sm\n0.428871 0.857655 0.019249 Sm\n0.721851 0.448317 0.078943 Sm\n0.237594 0.473494 0.648090 Sm\n0.278149 0.551683 0.921057 Sm\n0.144910 0.290915 0.355728 Sm\n0.649673 0.297205 0.519099 Sm\n0.881273 0.761561 0.869435 Sm\n0.042597 0.084928 0.593864 Sm\n0.350327 0.702795 0.480901 Sm\n0.924639 0.851666 0.186866 Sm\n0.571129 0.142345 0.980751 Sm\n0.075361 0.148334 0.813134 Sm\n0.957403 0.915072 0.406136 Sm\n0.118727 0.238439 0.130565 Sm\n0.762406 0.526506 0.351910 Sm\n0.684293 0.371027 0.801783 Sm\n0.855090 0.709085 0.644272 Sm\n0.069318 0.668887 0.047544 Pd\n0.152802 0.302426 0.524582 Pd\n0.383376 0.766683 0.839291 Pd\n0.042453 0.076705 0.273114 Pd\n0.312861 0.114130 0.438656 Pd\n0.640191 0.282412 0.335939 Pd\n0.616624 0.233317 0.160709 Pd\n0.738600 0.476015 0.644965 Pd\n0.957547 0.923295 0.726886 Pd\n0.377951 0.255041 0.676286 Pd\n0.261400 0.523985 0.355035 Pd\n0.056433 0.115823 0.983415 Pd\n0.813912 0.624928 0.197754 Pd\n0.847198 0.697574 0.475418 Pd\n0.768674 0.538767 0.921823 Pd\n0.271332 0.031508 0.117504 Pd\n0.600802 0.669081 0.047041 Pd\n0.449135 0.407091 0.226681 Pd\n0.359809 0.717588 0.664061 Pd\n0.760836 0.031922 0.117521 Pd\n0.565594 0.134358 0.790233 Pd\n0.544781 0.088587 0.591152 Pd\n0.186088 0.375072 0.802246 Pd\n0.876300 0.255160 0.676610 Pd\n0.239164 0.968078 0.882479 Pd\n0.000000 0.500000 0.500000 Pd\n0.197456 0.887593 0.560674 Pd\n0.622049 0.744959 0.323714 Pd\n0.958192 0.406892 0.226508 Pd\n0.399198 0.330919 0.952959 Pd\n0.231326 0.461233 0.078177 Pd\n0.943567 0.884177 0.016585 Pd\n0.434406 0.865642 0.209767 Pd\n0.123700 0.744840 0.323390 Pd\n0.455219 0.911413 0.408848 Pd\n0.802544 0.112407 0.439326 Pd\n0.930682 0.331113 0.952456 Pd\n0.728668 0.968492 0.882496 Pd\n0.500000 0.500000 0.500000 Pd\n0.041808 0.593108 0.773492 Pd\n0.550865 0.592909 0.773319 Pd\n0.687139 0.885870 0.561344 Pd\n",
"nsites": 62,
"nelements": 2,
"elements": [
"Sm",
"Pd"
],
"chemical_system": "Pd-Sm",
"density": 10.077013458520756,
"density_atomic": 0.05032182041521647,
"volume": 1232.069895095692,
"volume_molar": 11.967255378104339,
"formula_full": "Sm20 Pd42",
"formula_reduced": "Sm10Pd21",
"formula_anonymous": "A10B21",
"energy": -364.64268914,
"energy_per_atom": -5.881333695806452,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.64268914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.465000Z",
"spacegroup": 2
},
{
"id": "mp-1036904",
"created_at": "2022-09-04T14:45:54.241727Z",
"structure_string": "Mg30 Si1 Ni1 O32\n1.0\n8.507898 0.000000 0.000000\n0.000000 8.507898 0.000000\n0.000000 0.000000 8.592233\nMg Si Ni O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.248526 0.245372 Mg\n0.000000 0.248526 0.754628 Mg\n0.000000 0.751474 0.245372 Mg\n0.000000 0.751474 0.754628 Mg\n0.500000 0.249715 0.248570 Mg\n0.500000 0.249715 0.751430 Mg\n0.500000 0.750285 0.248570 Mg\n0.500000 0.750285 0.751430 Mg\n0.248526 0.000000 0.245372 Mg\n0.248526 0.000000 0.754628 Mg\n0.249715 0.500000 0.248570 Mg\n0.249715 0.500000 0.751430 Mg\n0.751474 0.000000 0.245372 Mg\n0.751474 0.000000 0.754628 Mg\n0.750285 0.500000 0.248570 Mg\n0.750285 0.500000 0.751430 Mg\n0.248321 0.248321 0.000000 Mg\n0.250611 0.250611 0.500000 Mg\n0.248321 0.751679 0.000000 Mg\n0.250611 0.749389 0.500000 Mg\n0.751679 0.248321 0.000000 Mg\n0.749389 0.250611 0.500000 Mg\n0.751679 0.751679 0.000000 Mg\n0.749389 0.749389 0.500000 Mg\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Ni\n0.256811 0.000000 0.000000 O\n0.227487 0.000000 0.500000 O\n0.250557 0.500000 0.000000 O\n0.246927 0.500000 0.500000 O\n0.743189 0.000000 0.000000 O\n0.772513 0.000000 0.500000 O\n0.749443 0.500000 0.000000 O\n0.753073 0.500000 0.500000 O\n0.248592 0.248592 0.250838 O\n0.248592 0.248592 0.749162 O\n0.248592 0.751408 0.250838 O\n0.248592 0.751408 0.749162 O\n0.751408 0.248592 0.250838 O\n0.751408 0.248592 0.749162 O\n0.751408 0.751408 0.250838 O\n0.751408 0.751408 0.749162 O\n0.000000 0.000000 0.295614 O\n0.000000 0.000000 0.704386 O\n0.000000 0.500000 0.255616 O\n0.000000 0.500000 0.744384 O\n0.500000 0.000000 0.255616 O\n0.500000 0.000000 0.744384 O\n0.500000 0.500000 0.251888 O\n0.500000 0.500000 0.748112 O\n0.000000 0.256811 0.000000 O\n0.000000 0.227487 0.500000 O\n0.000000 0.743189 0.000000 O\n0.000000 0.772513 0.500000 O\n0.500000 0.250557 0.000000 O\n0.500000 0.246927 0.500000 O\n0.500000 0.749443 0.000000 O\n0.500000 0.753073 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Si",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Si",
"density": 3.5454147416592954,
"density_atomic": 0.10290331824450899,
"volume": 621.9430149757595,
"volume_molar": 5.852231845129394,
"formula_full": "Mg30 Si1 Ni1 O32",
"formula_reduced": "Mg30SiNiO32",
"formula_anonymous": "ABC30D32",
"energy": -404.83723637,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.31223637,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.0498177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.982000Z",
"spacegroup": 123
}
]
}