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{
"count": 146323,
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"results": [
{
"id": "mp-1229168",
"created_at": "2022-09-04T14:47:14.029193Z",
"structure_string": "Al54 Fe4 Ni8\n1.0\n6.188988 -0.000118 -0.551646\n-0.000629 6.272478 -0.005737\n0.022901 -0.023516 25.764305\nAl Fe Ni\n54 4 8\ndirect\n0.086348 0.790504 0.243427 Al\n0.090534 0.791528 0.576876 Al\n0.090855 0.791216 0.910276 Al\n0.913332 0.290374 0.256548 Al\n0.913871 0.286272 0.590107 Al\n0.914323 0.286413 0.923416 Al\n0.910215 0.210831 0.090413 Al\n0.910224 0.211743 0.423491 Al\n0.910248 0.211730 0.756904 Al\n0.090653 0.711385 0.076563 Al\n0.089441 0.710738 0.409682 Al\n0.090270 0.711147 0.743280 Al\n0.405934 0.468243 0.255646 Al\n0.401944 0.468849 0.589544 Al\n0.401633 0.469039 0.922879 Al\n0.594096 0.968482 0.244298 Al\n0.593480 0.974008 0.577605 Al\n0.593600 0.973969 0.910929 Al\n0.596838 0.527915 0.077387 Al\n0.596197 0.528392 0.410289 Al\n0.596127 0.527584 0.743884 Al\n0.403419 0.027972 0.089691 Al\n0.402960 0.026585 0.422793 Al\n0.403094 0.026243 0.756224 Al\n0.611576 0.306749 0.168783 Al\n0.611213 0.303779 0.501545 Al\n0.611212 0.303617 0.834913 Al\n0.388842 0.806956 0.331266 Al\n0.389196 0.806578 0.664612 Al\n0.388633 0.806823 0.997996 Al\n0.392820 0.694105 0.166283 Al\n0.389924 0.695476 0.498737 Al\n0.389749 0.695476 0.831980 Al\n0.606607 0.195203 0.000552 Al\n0.606910 0.194090 0.333730 Al\n0.606438 0.195853 0.667254 Al\n0.212697 0.112906 0.182116 Al\n0.211756 0.112521 0.515465 Al\n0.211400 0.112938 0.848812 Al\n0.787452 0.612975 0.317869 Al\n0.787597 0.611995 0.652157 Al\n0.787476 0.611660 0.985532 Al\n0.786332 0.887088 0.153184 Al\n0.787886 0.888271 0.485638 Al\n0.787736 0.888581 0.819003 Al\n0.212697 0.385816 0.013668 Al\n0.213805 0.387211 0.346921 Al\n0.213065 0.386259 0.680415 Al\n0.999703 0.502415 0.167542 Al\n0.001045 0.501241 0.500097 Al\n0.001102 0.501047 0.833548 Al\n0.001848 0.001293 0.999577 Al\n0.999606 0.002482 0.332401 Al\n0.000950 0.001347 0.666071 Al\n0.264147 0.119010 0.278487 Fe\n0.264590 0.119597 0.611375 Fe\n0.264696 0.119366 0.944447 Fe\n0.735609 0.619628 0.221713 Fe\n0.735717 0.620625 0.555352 Ni\n0.735173 0.620707 0.888720 Ni\n0.736165 0.879613 0.055468 Ni\n0.736358 0.880278 0.389273 Ni\n0.736433 0.880222 0.722267 Ni\n0.263236 0.379834 0.110662 Ni\n0.265850 0.378570 0.444693 Ni\n0.265122 0.378639 0.777725 Ni\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Al",
"Fe",
"Ni"
],
"chemical_system": "Al-Fe-Ni",
"density": 3.5691287594423855,
"density_atomic": 0.06598309406861833,
"volume": 1000.2562161053571,
"volume_molar": 9.126793529471877,
"formula_full": "Al54 Fe4 Ni8",
"formula_reduced": "Al27(FeNi2)2",
"formula_anonymous": "A2B4C27",
"energy": -301.42400545,
"energy_per_atom": -4.56703038560606,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.42400545,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.627000Z",
"spacegroup": 1
},
{
"id": "mp-531864",
"created_at": "2022-09-04T14:44:04.696213Z",
"structure_string": "Al24 Zn3 O40\n1.0\n2.861938 4.922778 0.000000\n-2.861938 4.922778 0.000000\n0.000000 3.306680 23.052058\nAl Zn O\n24 3 40\ndirect\n0.500403 0.500403 0.999330 Al\n0.702097 0.199249 0.897784 Al\n0.199249 0.702097 0.897784 Al\n0.969070 0.969070 0.572867 Al\n0.702280 0.702280 0.897607 Al\n0.096701 0.605651 0.702158 Al\n0.224237 0.224237 0.829719 Al\n0.605651 0.096701 0.702158 Al\n0.311281 0.311281 0.596058 Al\n0.097833 0.097833 0.701516 Al\n0.501465 0.989870 0.501469 Al\n0.397695 0.903349 0.295741 Al\n0.989870 0.501465 0.501469 Al\n0.695588 0.695588 0.398956 Al\n0.630089 0.630089 0.625587 Al\n0.775229 0.775229 0.172102 Al\n0.903349 0.397695 0.295741 Al\n0.030504 0.030504 0.423749 Al\n0.902591 0.902591 0.295847 Al\n0.292515 0.808296 0.105356 Al\n0.423344 0.423344 0.229749 Al\n0.808296 0.292515 0.105356 Al\n0.292693 0.292693 0.105629 Al\n0.824639 0.824639 0.027219 Al\n0.174712 0.174712 0.974154 Zn\n0.574714 0.574714 0.774797 Zn\n0.373577 0.373577 0.372653 Zn\n0.371542 0.810192 0.948328 O\n0.547742 0.547742 0.857347 O\n0.810192 0.371542 0.948328 O\n0.370709 0.370709 0.948325 O\n0.765013 0.233530 0.740104 O\n0.046412 0.046412 0.858040 O\n0.851170 0.851170 0.947731 O\n0.950345 0.950345 0.651241 O\n0.233530 0.765013 0.740104 O\n0.550537 0.046417 0.857861 O\n0.046417 0.550537 0.857861 O\n0.763715 0.763715 0.740242 O\n0.135183 0.630856 0.551471 O\n0.441333 0.441333 0.650197 O\n0.328342 0.328342 0.457792 O\n0.978829 0.436018 0.651484 O\n0.253015 0.253015 0.746673 O\n0.630856 0.135183 0.551471 O\n0.436018 0.978829 0.651484 O\n0.155085 0.155085 0.549939 O\n0.574655 0.007131 0.345068 O\n0.842980 0.842980 0.451492 O\n0.748733 0.748733 0.250407 O\n0.660292 0.660292 0.548585 O\n0.007131 0.574655 0.345068 O\n0.369556 0.866982 0.447109 O\n0.570257 0.570257 0.345722 O\n0.866982 0.369556 0.447109 O\n0.950981 0.452983 0.144129 O\n0.245971 0.245971 0.256514 O\n0.452983 0.950981 0.144129 O\n0.050854 0.050854 0.344714 O\n0.750525 0.246122 0.256377 O\n0.146294 0.146294 0.060960 O\n0.950990 0.950990 0.144038 O\n0.246122 0.750525 0.256377 O\n0.637196 0.637196 0.051965 O\n0.450527 0.450527 0.147771 O\n0.174184 0.637131 0.051946 O\n0.637131 0.174184 0.051946 O\n",
"nsites": 67,
"nelements": 3,
"elements": [
"Al",
"Zn",
"O"
],
"chemical_system": "Al-O-Zn",
"density": 3.7931722388246136,
"density_atomic": 0.10314890719779145,
"volume": 649.5463870647246,
"volume_molar": 5.8382981687361415,
"formula_full": "Al24 Zn3 O40",
"formula_reduced": "Al24Zn3O40",
"formula_anonymous": "A3B24C40",
"energy": -505.61508858,
"energy_per_atom": -7.546493859402985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.13508858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0111615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.663000Z",
"spacegroup": 8
},
{
"id": "mp-697313",
"created_at": "2022-09-04T14:44:10.009793Z",
"structure_string": "Al24 Tl10 Cd7 Si24 O96\n1.0\n-17.789954 0.000000 0.000000\n8.890350 15.415303 0.000000\n8.890289 -5.035078 -14.602370\nAl Tl Cd Si O\n24 10 7 24 96\ndirect\n0.238645 0.602020 0.027893 Al\n0.605545 0.967140 0.210281 Al\n0.426652 0.786798 0.397574 Al\n0.894993 0.790122 0.032245 Al\n0.240143 0.137084 0.209906 Al\n0.426598 0.136254 0.029549 Al\n0.743248 0.212956 0.138261 Al\n0.073455 0.601916 0.213173 Al\n0.259797 0.970919 0.397789 Al\n0.109443 0.395073 0.138449 Al\n0.607596 0.138628 0.397569 Al\n0.071967 0.965360 0.862759 Al\n0.924188 0.029321 0.138982 Al\n0.389435 0.860415 0.605291 Al\n0.896685 0.605848 0.861845 Al\n0.746679 0.031180 0.606491 Al\n0.924966 0.394955 0.785138 Al\n0.256236 0.790906 0.863096 Al\n0.575587 0.861051 0.970835 Al\n0.755850 0.860536 0.786835 Al\n0.108987 0.213898 0.969801 Al\n0.576499 0.216194 0.605802 Al\n0.390612 0.031084 0.785635 Al\n0.755190 0.394289 0.968938 Al\n0.989376 0.744682 0.734139 Tl\n0.002394 0.254496 0.250909 Tl\n0.816485 0.157314 0.408001 Tl\n0.498272 0.748934 0.747273 Tl\n0.243921 0.592010 0.837064 Tl\n0.000646 0.251239 0.751108 Tl\n0.248801 0.157832 0.407994 Tl\n0.685661 0.593124 0.837635 Tl\n0.244299 0.151666 0.835808 Tl\n0.501908 0.251446 0.751031 Tl\n0.992050 0.001585 0.994929 Cd\n0.994413 0.491904 0.996848 Cd\n0.504162 0.001520 0.994577 Cd\n0.436222 0.776072 0.222358 Cd\n0.506793 0.001827 0.511696 Cd\n0.439827 0.160629 0.219054 Cd\n0.061629 0.775504 0.221756 Cd\n0.428142 0.789927 0.034275 Si\n0.243890 0.603130 0.209708 Si\n0.605605 0.967001 0.396214 Si\n0.242414 0.137504 0.032345 Si\n0.071142 0.965520 0.210134 Si\n0.894583 0.603814 0.032586 Si\n0.931280 0.395154 0.141977 Si\n0.605129 0.137883 0.209988 Si\n0.429420 0.139594 0.395900 Si\n0.747549 0.036624 0.144195 Si\n0.255795 0.790151 0.396402 Si\n0.896057 0.790472 0.860950 Si\n0.105795 0.209562 0.143850 Si\n0.748601 0.211225 0.604007 Si\n0.255455 0.965113 0.860540 Si\n0.568454 0.857513 0.604742 Si\n0.392804 0.855225 0.790506 Si\n0.068808 0.604456 0.859171 Si\n0.105838 0.395430 0.961518 Si\n0.935500 0.037832 0.789846 Si\n0.752682 0.856051 0.963846 Si\n0.394149 0.039083 0.604553 Si\n0.752424 0.397568 0.789200 Si\n0.566097 0.210528 0.962228 Si\n0.338447 0.687113 0.018999 O\n0.067102 0.407111 0.026472 O\n0.631744 0.971590 0.041388 O\n0.498182 0.783963 0.005378 O\n0.500296 0.847838 0.146978 O\n0.292675 0.640773 0.146264 O\n0.222185 0.504890 0.214467 O\n0.868607 0.959487 0.028951 O\n0.070072 0.159612 0.041470 O\n0.337287 0.685592 0.307006 O\n0.632647 0.981731 0.320195 O\n0.220010 0.213336 0.001740 O\n0.508694 0.856087 0.358459 O\n0.333088 0.151133 0.021149 O\n0.869870 0.681112 0.021250 O\n0.712453 0.999087 0.494397 O\n0.002951 0.996182 0.217153 O\n0.623934 0.962976 0.595568 O\n0.295093 0.152127 0.145101 O\n0.788149 0.505682 0.001555 O\n0.000210 0.853627 0.152855 O\n0.162764 0.983317 0.313903 O\n0.991262 0.640181 0.143892 O\n0.618284 0.159436 0.028523 O\n0.877907 0.405418 0.037304 O\n0.507353 0.152465 0.150159 O\n0.338738 0.151457 0.319090 O\n0.841185 0.319637 0.153023 O\n0.556797 0.032770 0.157074 O\n0.132165 0.596369 0.157940 O\n0.502790 0.154018 0.356634 O\n0.711571 0.213029 0.217987 O\n0.206032 0.853134 0.357705 O\n0.000549 0.494775 0.217411 O\n0.880634 0.971056 0.838953 O\n0.496201 0.214370 0.493578 O\n0.786645 0.780323 0.788232 O\n0.631150 0.151126 0.312542 O\n0.163165 0.692672 0.314573 O\n0.007185 0.362802 0.153031 O\n0.791299 0.144283 0.153306 O\n0.723746 0.010360 0.222173 O\n0.368200 0.842451 0.403755 O\n0.557158 0.024465 0.401704 O\n0.832442 0.019797 0.155344 O\n0.132626 0.310982 0.154017 O\n0.988413 0.847780 0.843231 O\n0.277440 0.786174 0.494542 O\n0.725394 0.213967 0.502506 O\n0.007610 0.145773 0.153460 O\n0.865021 0.685824 0.850293 O\n0.171877 0.986322 0.850643 O\n0.431995 0.973187 0.593307 O\n0.632395 0.161409 0.591059 O\n0.281756 0.002897 0.787865 O\n0.202704 0.855343 0.843336 O\n0.994323 0.640038 0.841570 O\n0.833604 0.312245 0.677844 O\n0.365244 0.843922 0.688600 O\n0.209819 0.212453 0.222625 O\n0.499833 0.783156 0.504850 O\n0.122873 0.022946 0.156283 O\n0.007122 0.505921 0.786770 O\n0.792915 0.147438 0.638353 O\n0.290515 0.777891 0.790005 O\n0.492453 0.847068 0.636687 O\n0.867530 0.408821 0.838399 O\n0.429345 0.958959 0.838592 O\n0.163850 0.678881 0.849632 O\n0.658626 0.846440 0.680229 O\n0.492138 0.846799 0.854513 O\n0.120537 0.598001 0.965046 O\n0.376647 0.843967 0.977230 O\n0.007386 0.360389 0.853868 O\n0.846670 0.022724 0.687981 O\n0.007020 0.145113 0.853804 O\n0.209050 0.496208 0.986050 O\n0.708837 0.847446 0.856321 O\n0.378649 0.034525 0.401819 O\n0.013194 0.013716 0.789607 O\n0.290768 0.014416 0.503496 O\n0.134126 0.321529 0.978000 O\n0.667884 0.845362 0.980679 O\n0.492511 0.146612 0.638529 O\n0.777461 0.778986 0.990943 O\n0.365243 0.022565 0.677993 O\n0.666361 0.323672 0.687583 O\n0.943523 0.843790 0.966982 O\n0.132982 0.032370 0.976803 O\n0.776393 0.499263 0.788404 O\n0.707263 0.361728 0.852373 O\n0.494242 0.146968 0.855026 O\n0.490053 0.212952 0.987458 O\n0.367242 0.022748 0.966586 O\n0.943569 0.599270 0.975757 O\n0.655788 0.311696 0.977717 O\n",
"nsites": 161,
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"elements": [
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"Tl",
"Cd",
"Si",
"O"
],
"chemical_system": "Al-Cd-O-Si-Tl",
"density": 2.358730911117441,
"density_atomic": 0.040204589926485686,
"volume": 4004.5178994336065,
"volume_molar": 14.97873942007994,
"formula_full": "Al24 Tl10 Cd7 Si24 O96",
"formula_reduced": "Al24Tl10Cd7(SiO4)24",
"formula_anonymous": "A7B10C24D24E96",
"energy": -1201.52263571,
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"band_gap": 2.6653,
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"updated_at": "2021-11-28T01:36:25.822000Z",
"spacegroup": 1
},
{
"id": "mp-30335",
"created_at": "2022-09-04T14:39:21.170991Z",
"structure_string": "Al46 V8\n1.0\n3.839384 -6.650009 0.000000\n3.839384 6.650009 0.000000\n0.000000 0.000000 17.040478\nAl V\n46 8\ndirect\n0.333333 0.666667 0.616067 Al\n0.666667 0.333333 0.116067 Al\n0.666667 0.333333 0.383933 Al\n0.333333 0.666667 0.883933 Al\n0.125719 0.251439 0.250000 Al\n0.874281 0.125719 0.750000 Al\n0.251439 0.125719 0.750000 Al\n0.748561 0.874281 0.250000 Al\n0.125719 0.874281 0.250000 Al\n0.874281 0.748561 0.750000 Al\n0.210674 0.421349 0.029584 Al\n0.789326 0.210674 0.529584 Al\n0.421349 0.210674 0.529584 Al\n0.578651 0.789326 0.029584 Al\n0.210674 0.789326 0.029584 Al\n0.789326 0.578651 0.970416 Al\n0.789326 0.210674 0.970416 Al\n0.789326 0.578651 0.529584 Al\n0.421349 0.210674 0.970416 Al\n0.578651 0.789326 0.470416 Al\n0.210674 0.421349 0.470416 Al\n0.210674 0.789326 0.470416 Al\n0.125247 0.250494 0.616527 Al\n0.874753 0.125247 0.116527 Al\n0.250494 0.125247 0.116527 Al\n0.749506 0.874753 0.616527 Al\n0.125247 0.874753 0.616527 Al\n0.874753 0.749506 0.383473 Al\n0.874753 0.125247 0.383473 Al\n0.874753 0.749506 0.116527 Al\n0.250494 0.125247 0.383473 Al\n0.749506 0.874753 0.883473 Al\n0.125247 0.250494 0.883473 Al\n0.125247 0.874753 0.883473 Al\n0.458965 0.917931 0.166369 Al\n0.541035 0.458965 0.666369 Al\n0.917931 0.458965 0.666369 Al\n0.082069 0.541035 0.166369 Al\n0.458965 0.541035 0.166369 Al\n0.541035 0.082069 0.833631 Al\n0.541035 0.458965 0.833631 Al\n0.541035 0.082069 0.666369 Al\n0.917931 0.458965 0.833631 Al\n0.082069 0.541035 0.333631 Al\n0.458965 0.917931 0.333631 Al\n0.458965 0.541035 0.333631 Al\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.781171 0.562343 0.250000 V\n0.218829 0.781171 0.750000 V\n0.562343 0.781171 0.750000 V\n0.437657 0.218829 0.250000 V\n0.781171 0.218829 0.250000 V\n0.218829 0.437657 0.750000 V\n",
"nsites": 54,
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"elements": [
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"V"
],
"chemical_system": "Al-V",
"density": 3.1462312893871953,
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"volume": 870.1528608367362,
"volume_molar": 9.704042612362066,
"formula_full": "Al46 V8",
"formula_reduced": "Al23V4",
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"energy": -253.97496184,
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"updated_at": "2021-11-28T01:34:31.966000Z",
"spacegroup": 194
},
{
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}