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{
"id": "mp-654109",
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"structure_string": "Ba4 Cu16 S12\n1.0\n3.985033 0.000000 0.000000\n0.000000 10.835916 0.000000\n0.000000 0.000000 13.414042\nBa Cu S\n4 16 12\ndirect\n0.250000 0.723987 0.519527 Ba\n0.750000 0.776013 0.019527 Ba\n0.250000 0.223987 0.980473 Ba\n0.750000 0.276013 0.480473 Ba\n0.750000 0.321095 0.747571 Cu\n0.750000 0.583252 0.775719 Cu\n0.250000 0.178905 0.247571 Cu\n0.750000 0.821095 0.752429 Cu\n0.250000 0.034868 0.601511 Cu\n0.750000 0.083252 0.724281 Cu\n0.250000 0.449539 0.654569 Cu\n0.750000 0.050461 0.154569 Cu\n0.750000 0.550461 0.345431 Cu\n0.750000 0.965132 0.398489 Cu\n0.250000 0.678905 0.252429 Cu\n0.250000 0.916748 0.275719 Cu\n0.750000 0.465132 0.101511 Cu\n0.250000 0.949539 0.845431 Cu\n0.250000 0.416748 0.224281 Cu\n0.250000 0.534868 0.898489 Cu\n0.250000 0.234410 0.677342 S\n0.750000 0.265590 0.177342 S\n0.250000 0.965808 0.110242 S\n0.250000 0.465808 0.389758 S\n0.250000 0.734410 0.822658 S\n0.750000 0.534192 0.610242 S\n0.750000 0.428549 0.899035 S\n0.750000 0.034192 0.889758 S\n0.750000 0.928549 0.600965 S\n0.250000 0.071451 0.399035 S\n0.250000 0.571451 0.100965 S\n0.750000 0.765590 0.322658 S\n",
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{
"id": "mp-799539",
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"structure_string": "Li14 Ni2 O8 F4\n1.0\n5.356137 0.000000 0.000000\n-2.470334 -5.066957 0.000000\n0.723242 2.701818 -9.675110\nLi Ni O F\n14 2 8 4\ndirect\n0.057107 0.190148 0.773047 Li\n0.473745 0.124058 0.254045 Li\n0.542280 0.441021 0.615679 Li\n0.966027 0.542511 0.884943 Li\n0.048435 0.225198 0.557769 Li\n0.517093 0.242086 0.037913 Li\n0.956330 0.328349 0.323229 Li\n0.484211 0.821894 0.939423 Li\n0.980343 0.752519 0.472933 Li\n0.981845 0.397734 0.107374 Li\n0.495036 0.586648 0.383580 Li\n0.467481 0.815080 0.720984 Li\n0.987694 0.847920 0.248810 Li\n0.503247 0.687583 0.163275 Li\n0.002493 0.917139 0.042872 Ni\n0.511085 0.014621 0.491643 Ni\n0.261658 0.573269 0.602378 O\n0.280248 0.838871 0.197740 O\n0.171463 0.835275 0.971027 O\n0.667487 0.884909 0.434629 O\n0.695716 0.522716 0.107745 O\n0.342361 0.152890 0.537352 O\n0.820405 0.102156 0.062211 O\n0.778793 0.448463 0.391977 O\n0.854599 0.879931 0.721217 F\n0.296885 0.501084 0.889433 F\n0.697146 0.159475 0.786544 F\n0.158790 0.166457 0.280225 F\n",
"nsites": 28,
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"elements": [
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],
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"density": 2.6469225565404737,
"density_atomic": 0.10663584735510769,
"volume": 262.5758663196748,
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"formula_full": "Li14 Ni2 O8 F4",
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"spacegroup": 1
},
{
"id": "mp-1079721",
"created_at": "2022-09-04T14:47:17.691493Z",
"structure_string": "Sr2 Mn2 Sb4\n1.0\n4.417009 0.000000 0.000000\n0.000000 4.417009 0.000000\n0.000000 0.000000 11.720089\nSr Mn Sb\n2 2 4\ndirect\n0.000000 0.500000 0.233052 Sr\n0.500000 0.000000 0.766948 Sr\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.641093 Sb\n0.500000 0.000000 0.358907 Sb\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.6074669242399935,
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"formula_full": "Sr2 Mn2 Sb4",
"formula_reduced": "SrMnSb2",
"formula_anonymous": "ABC2",
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"spacegroup": 129
},
{
"id": "mp-1047705",
"created_at": "2022-09-04T14:47:17.719349Z",
"structure_string": "Ca2 Cr4 O8\n1.0\n3.046395 0.000027 -0.000004\n-1.523152 4.925131 0.000035\n-0.000012 0.000068 10.096513\nCa Cr O\n2 4 8\ndirect\n0.388526 0.777093 0.749999 Ca\n0.611461 0.222893 0.249998 Ca\n0.134277 0.268578 0.931353 Cr\n0.865711 0.731371 0.431360 Cr\n0.865731 0.731408 0.068645 Cr\n0.134343 0.268736 0.568670 Cr\n0.942447 0.884792 0.250000 O\n0.057540 0.115187 0.749993 O\n0.499991 0.999978 0.999989 O\n0.499997 0.000000 0.500001 O\n0.235360 0.470628 0.393016 O\n0.764636 0.529383 0.606994 O\n0.764621 0.529344 0.893004 O\n0.235359 0.470609 0.106978 O\n",
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"elements": [
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],
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"density": 4.561496739627062,
"density_atomic": 0.09241690841286249,
"volume": 151.4874306058424,
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"formula_full": "Ca2 Cr4 O8",
"formula_reduced": "CaCr2O4",
"formula_anonymous": "AB2C4",
"energy": -119.25589337,
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"updated_at": "2021-11-28T01:37:58.675000Z",
"spacegroup": 63
},
{
"id": "mp-1111087",
"created_at": "2022-09-04T14:47:17.719916Z",
"structure_string": "Na2 Ru1 Au1 F6\n1.0\n0.000000 4.399112 4.399112\n4.399112 0.000000 4.399112\n4.399112 4.399112 0.000000\nNa Ru Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Au\n0.230212 0.230212 0.769788 F\n0.230212 0.769788 0.769788 F\n0.769788 0.769788 0.230212 F\n0.230212 0.769788 0.230212 F\n0.769788 0.230212 0.769788 F\n0.769788 0.230212 0.230212 F\n",
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"elements": [
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"density": 4.466791811807567,
"density_atomic": 0.05873202121355844,
"volume": 170.26487073616113,
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"formula_full": "Na2 Ru1 Au1 F6",
"formula_reduced": "Na2RuAuF6",
"formula_anonymous": "ABC2D6",
"energy": -45.27887614,
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"spacegroup": 225
},
{
"id": "mp-763652",
"created_at": "2022-09-04T14:47:17.743890Z",
"structure_string": "Fe13 Cu5 O24\n1.0\n0.027820 -4.188594 -4.310424\n0.000590 4.231310 -4.349005\n12.684489 -0.067720 4.289903\nFe Cu O\n13 5 24\ndirect\n0.993699 0.006811 0.002610 Fe\n0.589412 0.077036 0.164080 Fe\n0.124235 0.378969 0.250799 Fe\n0.120080 0.873400 0.247690 Fe\n0.662197 0.654998 0.336645 Fe\n0.457744 0.210555 0.419745 Fe\n0.269188 0.764071 0.499657 Fe\n0.792282 0.041831 0.583380 Fe\n0.314708 0.319469 0.666885 Fe\n0.125282 0.872813 0.747223 Fe\n0.921414 0.427609 0.830301 Fe\n0.462481 0.209094 0.918147 Fe\n0.459423 0.703825 0.915905 Fe\n0.790415 0.540818 0.083005 Cu\n0.292081 0.541595 0.082956 Cu\n0.957792 0.210823 0.417365 Cu\n0.791655 0.541888 0.584079 Cu\n0.625982 0.872039 0.749510 Cu\n0.559676 0.285976 0.075851 O\n0.538980 0.774987 0.076123 O\n0.043853 0.308098 0.090026 O\n0.024286 0.800207 0.090206 O\n0.355816 0.621243 0.244551 O\n0.900957 0.636949 0.260824 O\n0.360801 0.122060 0.254028 O\n0.895179 0.135678 0.256428 O\n0.234107 0.461250 0.411216 O\n0.205216 0.978555 0.409009 O\n0.684836 0.956010 0.424601 O\n0.707669 0.435224 0.422204 O\n0.530515 0.263883 0.578587 O\n0.013460 0.289504 0.576468 O\n0.571063 0.794504 0.590923 O\n0.052392 0.819969 0.588284 O\n0.876342 0.647209 0.745358 O\n0.898312 0.127028 0.742619 O\n0.378184 0.103255 0.756937 O\n0.349637 0.622851 0.755609 O\n0.222513 0.960117 0.912259 O\n0.688008 0.946452 0.909591 O\n0.680992 0.447825 0.905712 O\n0.227134 0.463520 0.922602 O\n",
"nsites": 42,
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"density": 5.121300253419489,
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"volume": 462.9200602181662,
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"formula_full": "Fe13 Cu5 O24",
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"energy": -308.49028647,
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{
"id": "mp-1200009",
"created_at": "2022-09-04T14:47:17.689995Z",
"structure_string": "Yb2 Cl6 O26\n1.0\n6.874329 0.000000 0.000000\n1.882765 7.994999 0.000000\n2.598967 1.887146 9.469646\nYb Cl O\n2 6 26\ndirect\n0.360481 0.335584 0.320794 Yb\n0.639519 0.664416 0.679206 Yb\n0.709443 0.900625 0.305414 Cl\n0.290557 0.099375 0.694586 Cl\n0.199633 0.682907 0.521683 Cl\n0.800367 0.317093 0.478317 Cl\n0.766686 0.333787 0.992070 Cl\n0.233314 0.666213 0.007930 Cl\n0.623692 0.815609 0.230622 O\n0.376308 0.184391 0.769378 O\n0.566020 0.060362 0.332160 O\n0.433980 0.939638 0.667840 O\n0.731550 0.792694 0.443098 O\n0.268450 0.207306 0.556902 O\n0.905946 0.941067 0.228337 O\n0.094054 0.058933 0.771663 O\n0.185359 0.861610 0.465335 O\n0.814641 0.138390 0.534665 O\n0.228114 0.589706 0.408702 O\n0.771886 0.410294 0.591298 O\n0.012489 0.647353 0.627080 O\n0.987511 0.352647 0.372920 O\n0.370498 0.616908 0.593121 O\n0.629502 0.383092 0.406879 O\n0.972655 0.282903 0.015496 O\n0.027345 0.717097 0.984504 O\n0.691760 0.203308 0.959022 O\n0.308240 0.796692 0.040978 O\n0.766080 0.486185 0.876669 O\n0.233920 0.513815 0.123331 O\n0.632928 0.391055 0.120413 O\n0.367072 0.608945 0.879587 O\n0.729987 0.856271 0.806914 O\n0.270013 0.143729 0.193086 O\n",
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"formula_full": "Yb2 Cl6 O26",
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"energy": -164.99423876999998,
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{
"id": "mp-1055905",
"created_at": "2022-09-04T14:47:17.693313Z",
"structure_string": "Fe28 Se12\n1.0\n5.954170 0.000327 0.324836\n0.000808 7.838986 0.001983\n6.651464 0.003819 12.588856\nFe Se\n28 12\ndirect\n0.724468 0.498738 0.195804 Fe\n0.165140 0.409305 0.012577 Fe\n0.446363 0.249956 0.317103 Fe\n0.182795 0.088569 0.497346 Fe\n0.805143 0.503604 0.689940 Fe\n0.532858 0.249702 0.823074 Fe\n0.467142 0.750298 0.176926 Fe\n0.052921 0.750113 0.589929 Fe\n0.275627 0.998138 0.804209 Fe\n0.553637 0.750044 0.682897 Fe\n0.275532 0.501262 0.804196 Fe\n0.947079 0.249887 0.410071 Fe\n0.070292 0.250135 0.694376 Fe\n0.805465 0.996730 0.689982 Fe\n0.194857 0.496396 0.310060 Fe\n0.929708 0.749865 0.305624 Fe\n0.817205 0.911431 0.502654 Fe\n0.194535 0.003270 0.310018 Fe\n0.817062 0.588293 0.502515 Fe\n0.834860 0.590695 0.987423 Fe\n0.165551 0.089217 0.012475 Fe\n0.013741 0.749777 0.788532 Fe\n0.252919 0.749760 0.909701 Fe\n0.986259 0.250223 0.211468 Fe\n0.724373 0.001862 0.195791 Fe\n0.834449 0.910783 0.987525 Fe\n0.182938 0.411707 0.497485 Fe\n0.747081 0.250240 0.090299 Fe\n0.980302 0.750462 0.111502 Se\n0.244037 0.750122 0.391335 Se\n0.594465 0.540025 0.880091 Se\n0.697294 0.467832 0.370503 Se\n0.405535 0.459975 0.119909 Se\n0.755963 0.249878 0.608665 Se\n0.302706 0.532168 0.629497 Se\n0.698135 0.031906 0.370324 Se\n0.594941 0.959165 0.879988 Se\n0.405059 0.040835 0.120012 Se\n0.019698 0.249538 0.888498 Se\n0.301865 0.968094 0.629676 Se\n",
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{
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"structure_string": "Cs1 Nb2 S4\n1.0\n-1.735922 -3.007430 0.000008\n-3.471845 0.000000 0.000000\n0.000000 0.000178 -17.157669\nCs Nb S\n1 2 4\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000048 0.999976 0.747875 Nb\n0.999952 0.000024 0.252125 Nb\n0.333392 0.333304 0.657172 S\n0.666608 0.666696 0.342828 S\n0.666608 0.666696 0.165123 S\n0.333392 0.333304 0.834877 S\n",
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{
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],
"chemical_system": "P-Pm",
"density": 5.218974520010455,
"density_atomic": 0.05283999548189686,
"volume": 75.7002335734569,
"volume_molar": 11.396936553605881,
"formula_full": "Pm1 P3",
"formula_reduced": "PmP3",
"formula_anonymous": "AB3",
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"total_magnetization": 4.77e-05,
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"updated_at": "2021-11-28T01:38:05.128000Z",
"spacegroup": 139
},
{
"id": "mp-753927",
"created_at": "2022-09-04T14:47:17.722552Z",
"structure_string": "Mg16 Mn6 O22\n1.0\n-2.160349 0.000009 -2.160349\n-2.153533 4.305977 2.153516\n17.366428 15.205645 -15.206145\nMg Mn O\n16 6 22\ndirect\n0.090100 0.363164 0.180375 Mg\n0.590096 0.863190 0.180365 Mg\n0.682527 0.227785 0.365070 Mg\n0.182528 0.727766 0.365078 Mg\n0.545884 0.182220 0.091971 Mg\n0.045882 0.682145 0.091970 Mg\n0.226775 0.408698 0.453482 Mg\n0.726772 0.908684 0.453485 Mg\n0.319603 0.773423 0.639137 Mg\n0.819600 0.273399 0.639140 Mg\n0.453251 0.817511 0.906315 Mg\n0.953247 0.317449 0.906314 Mg\n0.364122 0.454725 0.728197 Mg\n0.864123 0.954721 0.728198 Mg\n0.908720 0.636147 0.817253 Mg\n0.408719 0.136152 0.817252 Mg\n0.635772 0.545624 0.272770 Mn\n0.499674 0.500015 0.999324 Mn\n0.773146 0.590937 0.546136 Mn\n0.136333 0.045433 0.272711 Mn\n0.999975 0.999853 0.999346 Mn\n0.272996 0.091095 0.546117 Mn\n0.386439 0.795411 0.772726 O\n0.886438 0.295415 0.772726 O\n0.024314 0.342039 0.048756 O\n0.524343 0.842009 0.048767 O\n0.748331 0.248845 0.496694 O\n0.248354 0.748826 0.496702 O\n0.567994 0.522678 0.136211 O\n0.067995 0.022677 0.136207 O\n0.704636 0.568231 0.409241 O\n0.204635 0.068231 0.409240 O\n0.160867 0.387585 0.321894 O\n0.660900 0.887588 0.321900 O\n0.611671 0.203337 0.223556 O\n0.111640 0.703336 0.223550 O\n0.297827 0.433246 0.595551 O\n0.797805 0.933258 0.595543 O\n0.975044 0.657705 0.949906 O\n0.475068 0.157676 0.949917 O\n0.841891 0.614005 0.683638 O\n0.341890 0.114004 0.683639 O\n0.431035 0.476880 0.861814 O\n0.931036 0.976880 0.861811 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 3.999205767042634,
"density_atomic": 0.09899030388705327,
"volume": 444.48797783471264,
"volume_molar": 6.083566292382726,
"formula_full": "Mg16 Mn6 O22",
"formula_reduced": "Mg8Mn3O11",
"formula_anonymous": "A3B8C11",
"energy": -310.39886222,
"energy_per_atom": -7.054519595909091,
"energy_above_hull": null,
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"energy_uncorrected": -285.27686222,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.284000Z",
"spacegroup": 166
},
{
"id": "mp-570291",
"created_at": "2022-09-04T14:47:17.724169Z",
"structure_string": "Dy1 Ga3\n1.0\n4.271000 0.000000 0.000000\n0.000000 4.271000 0.000000\n0.000000 0.000000 4.271000\nDy Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Dy",
"Ga"
],
"chemical_system": "Dy-Ga",
"density": 7.92166955669163,
"density_atomic": 0.05134182204175196,
"volume": 77.909194511,
"volume_molar": 11.729503396086535,
"formula_full": "Dy1 Ga3",
"formula_reduced": "DyGa3",
"formula_anonymous": "AB3",
"energy": -15.84102424,
"energy_per_atom": -3.96025606,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.84102424,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003554,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.456000Z",
"spacegroup": 221
}
]
}