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{
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{
"id": "mp-567391",
"created_at": "2022-09-04T14:42:22.426590Z",
"structure_string": "Dy12 Se12 N4\n1.0\n3.950166 0.000000 0.000000\n0.000000 12.572500 0.000000\n0.000000 0.000000 13.221395\nDy Se N\n12 12 4\ndirect\n0.750000 0.797364 0.857417 Dy\n0.750000 0.957847 0.149985 Dy\n0.750000 0.437607 0.865892 Dy\n0.750000 0.297364 0.642583 Dy\n0.750000 0.457847 0.350015 Dy\n0.250000 0.062393 0.365892 Dy\n0.250000 0.562393 0.134108 Dy\n0.250000 0.202636 0.142583 Dy\n0.250000 0.702636 0.357417 Dy\n0.250000 0.042153 0.850015 Dy\n0.250000 0.542153 0.649985 Dy\n0.750000 0.937607 0.634108 Dy\n0.750000 0.403347 0.101916 Se\n0.250000 0.369801 0.505833 Se\n0.750000 0.130199 0.005833 Se\n0.250000 0.869801 0.994167 Se\n0.250000 0.275370 0.812125 Se\n0.750000 0.630199 0.494167 Se\n0.750000 0.903347 0.398084 Se\n0.250000 0.096653 0.601916 Se\n0.750000 0.724630 0.187875 Se\n0.750000 0.224630 0.312125 Se\n0.250000 0.596653 0.898084 Se\n0.250000 0.775370 0.687875 Se\n0.750000 0.463854 0.702993 N\n0.750000 0.963854 0.797007 N\n0.250000 0.036146 0.202993 N\n0.250000 0.536146 0.297007 N\n",
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{
"id": "mp-1245480",
"created_at": "2022-09-04T14:42:20.270295Z",
"structure_string": "Mg54 Mo18 N72\n1.0\n15.949617 0.000180 -0.000163\n-7.974650 13.812877 -0.000161\n-0.000090 -0.000157 8.977702\nMg Mo N\n54 18 72\ndirect\n0.095447 0.245666 0.878135 Mg\n0.754351 0.849771 0.878223 Mg\n0.150207 0.904584 0.878106 Mg\n0.245665 0.095446 0.378134 Mg\n0.849771 0.754348 0.378224 Mg\n0.904585 0.150207 0.378106 Mg\n0.333327 0.666670 0.078385 Mg\n0.666670 0.333327 0.578386 Mg\n0.856532 0.073404 0.051469 Mg\n0.926590 0.783120 0.051598 Mg\n0.216888 0.143495 0.051529 Mg\n0.073403 0.856532 0.551469 Mg\n0.783121 0.926590 0.551600 Mg\n0.143495 0.216888 0.551532 Mg\n0.235226 0.787570 0.251229 Mg\n0.212433 0.447666 0.251258 Mg\n0.552324 0.764764 0.251269 Mg\n0.787571 0.235229 0.751229 Mg\n0.447666 0.212433 0.751257 Mg\n0.764763 0.552323 0.751271 Mg\n0.216116 0.773682 0.951246 Mg\n0.226316 0.442448 0.951282 Mg\n0.557546 0.783868 0.951306 Mg\n0.773683 0.216115 0.451247 Mg\n0.442448 0.226315 0.451282 Mg\n0.783867 0.557546 0.451305 Mg\n0.999994 0.000015 0.195243 Mg\n0.000014 0.999993 0.695243 Mg\n0.118245 0.558611 0.464794 Mg\n0.441392 0.559657 0.464817 Mg\n0.440338 0.881734 0.464816 Mg\n0.558610 0.118247 0.964796 Mg\n0.559658 0.441393 0.964816 Mg\n0.881735 0.440337 0.964815 Mg\n0.333316 0.666662 0.614853 Mg\n0.666662 0.333316 0.114853 Mg\n0.030437 0.340315 0.567007 Mg\n0.659684 0.690117 0.566999 Mg\n0.309870 0.969568 0.566960 Mg\n0.340315 0.030437 0.067006 Mg\n0.690119 0.659686 0.066999 Mg\n0.969567 0.309870 0.066961 Mg\n0.111814 0.528006 0.777104 Mg\n0.472009 0.583824 0.777135 Mg\n0.416155 0.888178 0.777130 Mg\n0.528006 0.111813 0.277102 Mg\n0.583824 0.472010 0.277134 Mg\n0.888179 0.416157 0.277131 Mg\n0.339119 0.329539 0.853237 Mg\n0.670463 0.009554 0.853128 Mg\n0.990392 0.660865 0.853363 Mg\n0.329537 0.339117 0.353239 Mg\n0.009552 0.670461 0.353126 Mg\n0.660864 0.990392 0.353362 Mg\n0.238662 0.442323 0.606565 Mo\n0.557671 0.796333 0.606608 Mo\n0.203649 0.761354 0.606520 Mo\n0.442322 0.238662 0.106567 Mo\n0.796331 0.557671 0.106607 Mo\n0.761355 0.203650 0.106520 Mo\n0.776001 0.874106 0.243367 Mo\n0.125892 0.901929 0.243288 Mo\n0.098082 0.223991 0.243347 Mo\n0.874105 0.776000 0.743365 Mo\n0.901929 0.125890 0.743291 Mo\n0.223991 0.098082 0.743347 Mo\n0.104548 0.566267 0.103691 Mo\n0.433722 0.538276 0.103702 Mo\n0.461725 0.895449 0.103694 Mo\n0.566267 0.104548 0.603692 Mo\n0.538277 0.433724 0.603702 Mo\n0.895448 0.461724 0.603694 Mo\n0.079885 0.729696 0.562725 N\n0.270335 0.350209 0.562845 N\n0.649795 0.920129 0.562968 N\n0.729696 0.079884 0.062726 N\n0.350208 0.270335 0.062845 N\n0.920129 0.649794 0.062967 N\n0.197036 0.195434 0.819404 N\n0.804589 0.001587 0.819357 N\n0.998381 0.802918 0.819475 N\n0.195434 0.197036 0.319407 N\n0.001587 0.804588 0.319357 N\n0.802920 0.998383 0.319473 N\n0.172639 0.465365 0.454466 N\n0.534655 0.707287 0.454488 N\n0.292725 0.827388 0.454436 N\n0.465366 0.172639 0.954469 N\n0.707287 0.534656 0.954485 N\n0.827389 0.292724 0.954437 N\n0.052556 0.256029 0.409212 N\n0.744000 0.796534 0.409229 N\n0.203455 0.947488 0.409167 N\n0.256030 0.052558 0.909211 N\n0.796534 0.744001 0.909229 N\n0.947487 0.203453 0.909168 N\n0.119061 0.639437 0.275919 N\n0.360567 0.479627 0.275946 N\n0.520369 0.880940 0.275955 N\n0.639437 0.119061 0.775918 N\n0.479627 0.360568 0.775945 N\n0.880940 0.520369 0.775953 N\n0.881348 0.871925 0.160232 N\n0.128092 0.009476 0.160181 N\n0.990486 0.118642 0.160339 N\n0.871926 0.881346 0.660234 N\n0.009476 0.128093 0.660182 N\n0.118643 0.990485 0.660339 N\n0.201263 0.643654 0.646074 N\n0.356354 0.557634 0.646104 N\n0.442355 0.798717 0.646108 N\n0.643654 0.201262 0.146074 N\n0.557635 0.356356 0.146105 N\n0.798715 0.442354 0.146109 N\n0.674645 0.814747 0.098154 N\n0.185237 0.859910 0.098107 N\n0.140089 0.325333 0.098122 N\n0.814748 0.674647 0.598154 N\n0.859910 0.185238 0.598109 N\n0.325333 0.140089 0.598121 N\n0.141759 0.394355 0.763827 N\n0.605625 0.747382 0.763867 N\n0.252573 0.858244 0.763807 N\n0.394354 0.141758 0.263831 N\n0.747382 0.605625 0.263867 N\n0.858243 0.252573 0.263805 N\n0.992682 0.447871 0.110979 N\n0.552121 0.544805 0.110967 N\n0.455196 0.007318 0.110954 N\n0.447871 0.992682 0.610979 N\n0.544804 0.552120 0.610967 N\n0.007317 0.455197 0.610953 N\n0.209497 0.540708 0.080315 N\n0.459283 0.668785 0.080325 N\n0.331212 0.790513 0.080274 N\n0.540708 0.209499 0.580315 N\n0.668785 0.459283 0.580328 N\n0.790514 0.331212 0.580276 N\n0.099364 0.629644 0.931870 N\n0.370346 0.469719 0.931875 N\n0.530283 0.900633 0.931874 N\n0.629644 0.099363 0.431871 N\n0.469721 0.370346 0.431878 N\n0.900635 0.530284 0.431875 N\n",
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"elements": [
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],
"chemical_system": "Mg-Mo-N",
"density": 3.398392158496832,
"density_atomic": 0.0728048101472707,
"volume": 1977.8912919175887,
"volume_molar": 8.271624838823591,
"formula_full": "Mg54 Mo18 N72",
"formula_reduced": "Mg3MoN4",
"formula_anonymous": "AB3C4",
"energy": -993.05177089,
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"updated_at": "2021-11-28T01:35:43.894000Z",
"spacegroup": 159
},
{
"id": "mp-866314",
"created_at": "2022-09-04T14:42:21.015757Z",
"structure_string": "Ca20 Al8 Si8 N32\n1.0\n6.177766 0.000000 0.000000\n0.000000 9.295030 0.000000\n0.000000 0.000000 15.564673\nCa Al Si N\n20 8 8 32\ndirect\n0.671122 0.301783 0.104011 Ca\n0.828878 0.198217 0.604011 Ca\n0.828878 0.801783 0.895989 Ca\n0.671122 0.698217 0.395989 Ca\n0.328878 0.698217 0.895989 Ca\n0.171122 0.801783 0.395989 Ca\n0.171122 0.198217 0.104011 Ca\n0.328878 0.301783 0.604011 Ca\n0.865287 0.000000 0.250000 Ca\n0.634713 0.500000 0.750000 Ca\n0.134713 0.000000 0.750000 Ca\n0.365287 0.500000 0.250000 Ca\n0.625992 0.359054 0.425311 Ca\n0.874008 0.140946 0.925311 Ca\n0.874008 0.859054 0.574689 Ca\n0.625992 0.640946 0.074689 Ca\n0.374008 0.640946 0.574689 Ca\n0.125992 0.859054 0.074689 Ca\n0.125992 0.140946 0.425311 Ca\n0.374008 0.359054 0.925311 Ca\n0.911412 0.354801 0.263477 Al\n0.588588 0.145199 0.763477 Al\n0.588588 0.854801 0.736523 Al\n0.911412 0.645199 0.236523 Al\n0.088588 0.645199 0.736523 Al\n0.411412 0.854801 0.236523 Al\n0.411412 0.145199 0.263477 Al\n0.088588 0.354801 0.763477 Al\n0.594692 0.006406 0.070550 Si\n0.905308 0.493594 0.570550 Si\n0.905308 0.506406 0.929450 Si\n0.594692 0.993594 0.429450 Si\n0.405308 0.993594 0.929450 Si\n0.094692 0.506406 0.429450 Si\n0.094692 0.493594 0.070550 Si\n0.405308 0.006406 0.570550 Si\n0.860894 0.046957 0.090563 N\n0.639106 0.453043 0.590563 N\n0.639106 0.546957 0.909437 N\n0.860894 0.953043 0.409437 N\n0.139106 0.953043 0.909437 N\n0.360894 0.546957 0.409437 N\n0.360894 0.453043 0.090563 N\n0.139106 0.046957 0.590563 N\n0.513591 0.140930 0.494574 N\n0.986409 0.359070 0.994574 N\n0.986409 0.640930 0.505426 N\n0.513591 0.859070 0.005426 N\n0.486409 0.859070 0.505426 N\n0.013591 0.640930 0.005426 N\n0.013591 0.359070 0.494574 N\n0.486409 0.140930 0.994574 N\n0.634616 0.277686 0.268014 N\n0.865384 0.222314 0.768014 N\n0.865384 0.777686 0.731986 N\n0.634616 0.722314 0.231986 N\n0.365384 0.722314 0.731986 N\n0.134616 0.777686 0.231986 N\n0.134616 0.222314 0.268014 N\n0.365384 0.277686 0.768014 N\n0.927937 0.480431 0.161408 N\n0.572063 0.019569 0.661408 N\n0.572063 0.980431 0.838592 N\n0.927937 0.519569 0.338592 N\n0.072063 0.519569 0.838592 N\n0.427937 0.980431 0.338592 N\n0.427937 0.019569 0.161408 N\n0.072063 0.480431 0.661408 N\n",
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"formula_full": "Ca20 Al8 Si8 N32",
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{
"id": "mp-779518",
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"structure_string": "Ba4 P16 O44\n1.0\n13.336122 0.000000 0.000000\n0.000000 9.200428 0.000000\n0.000000 8.964362 9.548741\nBa P O\n4 16 44\ndirect\n0.027547 0.037849 0.234633 Ba\n0.527547 0.962151 0.265367 Ba\n0.472453 0.037849 0.734633 Ba\n0.972453 0.962151 0.765367 Ba\n0.293172 0.331986 0.083360 P\n0.332885 0.595534 0.777405 P\n0.003029 0.476675 0.823142 P\n0.656567 0.375854 0.886838 P\n0.156567 0.624146 0.613162 P\n0.503029 0.523325 0.676858 P\n0.793172 0.668014 0.416640 P\n0.832885 0.404466 0.722595 P\n0.167115 0.595534 0.277405 P\n0.206828 0.331986 0.583360 P\n0.496971 0.476675 0.323142 P\n0.843433 0.375854 0.386838 P\n0.343433 0.624146 0.113162 P\n0.996971 0.523325 0.176858 P\n0.667115 0.404466 0.222595 P\n0.706828 0.668014 0.916640 P\n0.616657 0.237626 0.251918 O\n0.029569 0.653235 0.801229 O\n0.714355 0.476460 0.929749 O\n0.397147 0.254027 0.120426 O\n0.204018 0.206058 0.162368 O\n0.102341 0.808606 0.499617 O\n0.271465 0.447496 0.918629 O\n0.246527 0.674977 0.665448 O\n0.591478 0.548890 0.754028 O\n0.903738 0.544945 0.720986 O\n0.984625 0.273598 0.961816 O\n0.484625 0.726402 0.538184 O\n0.403738 0.455055 0.779014 O\n0.602341 0.191394 0.000383 O\n0.704018 0.793942 0.337632 O\n0.091478 0.451110 0.745972 O\n0.897147 0.745973 0.379574 O\n0.746527 0.325023 0.834552 O\n0.771465 0.552504 0.581371 O\n0.214355 0.523540 0.570251 O\n0.116657 0.762374 0.248082 O\n0.470431 0.653235 0.301229 O\n0.529569 0.346765 0.698771 O\n0.883343 0.237626 0.751918 O\n0.785645 0.476460 0.429749 O\n0.228535 0.447496 0.418629 O\n0.253473 0.674977 0.165448 O\n0.102853 0.254027 0.620426 O\n0.908522 0.548890 0.254028 O\n0.295982 0.206058 0.662368 O\n0.397659 0.808606 0.999617 O\n0.596262 0.544945 0.220986 O\n0.515375 0.273598 0.461816 O\n0.015375 0.726402 0.038184 O\n0.096262 0.455055 0.279014 O\n0.408522 0.451110 0.245972 O\n0.753473 0.325023 0.334552 O\n0.728535 0.552504 0.081371 O\n0.897659 0.191394 0.500383 O\n0.795982 0.793942 0.837632 O\n0.602853 0.745973 0.879574 O\n0.285645 0.523540 0.070251 O\n0.970431 0.346765 0.198771 O\n0.383343 0.762374 0.748082 O\n",
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"spacegroup": 14
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{
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"structure_string": "Li4 V4 O8 F4\n1.0\n13.899160 -0.000002 0.000160\n0.000000 3.507091 -0.000001\n0.000057 -0.000001 4.934650\nLi V O F\n4 4 8 4\ndirect\n0.171932 0.750000 0.628017 Li\n0.328099 0.250000 0.127899 Li\n0.671934 0.750000 0.871968 Li\n0.828090 0.249999 0.372057 Li\n0.082950 0.250000 0.094031 V\n0.417050 0.750001 0.594060 V\n0.582945 0.250000 0.406001 V\n0.917055 0.749999 0.906020 V\n0.061492 0.750000 0.930633 O\n0.111688 0.250000 0.421553 O\n0.388295 0.750000 0.921536 O\n0.438510 0.250002 0.430686 O\n0.561494 0.750000 0.569363 O\n0.611700 0.250000 0.078375 O\n0.888301 0.749999 0.578457 O\n0.938499 0.249999 0.069323 O\n0.209104 0.250001 0.913559 F\n0.290877 0.750002 0.413637 F\n0.709111 0.249998 0.586455 F\n0.790873 0.749998 0.086370 F\n",
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{
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"id": "mp-759242",
"created_at": "2022-09-04T14:42:23.891898Z",
"structure_string": "In4 H40 N8 Cl20 O4\n1.0\n7.240046 0.000000 0.000000\n0.000000 10.254368 0.000000\n0.000000 0.000000 14.063265\nIn H N Cl O\n4 40 8 20 4\ndirect\n0.191074 0.250000 0.114983 In\n0.691074 0.750000 0.385017 In\n0.308926 0.250000 0.614983 In\n0.808926 0.750000 0.885017 In\n0.069549 0.671565 0.036670 H\n0.069549 0.828435 0.036670 H\n0.669694 0.530166 0.075340 H\n0.669694 0.969834 0.075340 H\n0.640451 0.106052 0.141352 H\n0.640451 0.393948 0.141352 H\n0.547611 0.536929 0.176615 H\n0.547611 0.963071 0.176615 H\n0.776774 0.983962 0.181235 H\n0.776774 0.516038 0.181235 H\n0.276774 0.016038 0.318765 H\n0.276774 0.483962 0.318765 H\n0.047611 0.036929 0.323385 H\n0.047611 0.463071 0.323385 H\n0.140451 0.606052 0.358648 H\n0.140451 0.893948 0.358648 H\n0.169694 0.030166 0.424660 H\n0.169694 0.469834 0.424660 H\n0.569549 0.171565 0.463330 H\n0.569549 0.328435 0.463330 H\n0.430451 0.671565 0.536670 H\n0.430451 0.828435 0.536670 H\n0.830306 0.530166 0.575340 H\n0.830306 0.969834 0.575340 H\n0.859549 0.106052 0.641352 H\n0.859549 0.393948 0.641352 H\n0.952389 0.536929 0.676615 H\n0.952389 0.963071 0.676615 H\n0.723226 0.516038 0.681235 H\n0.723226 0.983962 0.681235 H\n0.223226 0.016038 0.818765 H\n0.223226 0.483962 0.818765 H\n0.452389 0.036929 0.823385 H\n0.452389 0.463071 0.823385 H\n0.359549 0.606052 0.858648 H\n0.359549 0.893948 0.858648 H\n0.330306 0.030166 0.924660 H\n0.330306 0.469834 0.924660 H\n0.930451 0.171565 0.963330 H\n0.930451 0.328435 0.963330 H\n0.659028 0.005870 0.143627 N\n0.659028 0.494130 0.143627 N\n0.159028 0.505870 0.356373 N\n0.159028 0.994130 0.356373 N\n0.840972 0.005870 0.643627 N\n0.840972 0.494130 0.643627 N\n0.340972 0.505870 0.856373 N\n0.340972 0.994130 0.856373 N\n0.463928 0.250000 0.002794 Cl\n0.182343 0.001439 0.103806 Cl\n0.182343 0.498561 0.103806 Cl\n0.919029 0.250000 0.226025 Cl\n0.908106 0.750000 0.245120 Cl\n0.408106 0.250000 0.254880 Cl\n0.419029 0.750000 0.273975 Cl\n0.682343 0.501439 0.396194 Cl\n0.682343 0.998561 0.396194 Cl\n0.963928 0.750000 0.497206 Cl\n0.036072 0.250000 0.502794 Cl\n0.317657 0.001439 0.603806 Cl\n0.317657 0.498561 0.603806 Cl\n0.580971 0.250000 0.726025 Cl\n0.591894 0.750000 0.745120 Cl\n0.091894 0.250000 0.754880 Cl\n0.080971 0.750000 0.773975 Cl\n0.817657 0.501439 0.896194 Cl\n0.817657 0.998561 0.896194 Cl\n0.536072 0.750000 0.997206 Cl\n0.010474 0.750000 0.009567 O\n0.510474 0.250000 0.490433 O\n0.489526 0.750000 0.509567 O\n0.989526 0.250000 0.990433 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"In",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-In-N-O",
"density": 2.2022603293653926,
"density_atomic": 0.07279091981907576,
"volume": 1044.086270497756,
"volume_molar": 8.273203271738055,
"formula_full": "In4 H40 N8 Cl20 O4",
"formula_reduced": "InH10N2Cl5O",
"formula_anonymous": "ABC2D5E10",
"energy": -346.91771436,
"energy_per_atom": -4.564706767894736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.00171436,
"band_gap": 3.3473,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0167471,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.795000Z",
"spacegroup": 62
}
]
}