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{
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"results": [
{
"id": "mp-557307",
"created_at": "2022-09-04T14:46:16.733838Z",
"structure_string": "Nd20 Ti16 Fe4 O68\n1.0\n5.503613 0.000000 0.000000\n0.000000 7.744543 0.000000\n0.000000 3.902706 31.926011\nNd Ti Fe O\n20 16 4 68\ndirect\n0.042003 0.355404 0.299245 Nd\n0.001269 0.700474 0.096584 Nd\n0.501269 0.299526 0.403416 Nd\n0.479043 0.211922 0.578984 Nd\n0.520957 0.788078 0.421016 Nd\n0.542003 0.644596 0.200755 Nd\n0.386538 0.857381 0.778446 Nd\n0.498731 0.700474 0.596584 Nd\n0.979043 0.788078 0.921016 Nd\n0.886538 0.142619 0.721554 Nd\n0.457997 0.355404 0.799245 Nd\n0.990065 0.744583 0.508611 Nd\n0.490065 0.255417 0.991389 Nd\n0.957997 0.644596 0.700755 Nd\n0.009935 0.255417 0.491389 Nd\n0.509935 0.744583 0.008611 Nd\n0.020957 0.211922 0.078984 Nd\n0.113462 0.857381 0.278446 Nd\n0.613462 0.142619 0.221554 Nd\n0.998731 0.299526 0.903416 Nd\n0.041640 0.923921 0.176165 Ti\n0.014288 0.546881 0.405458 Ti\n0.541640 0.076079 0.323835 Ti\n0.016899 0.045043 0.406572 Ti\n0.483101 0.045043 0.906572 Ti\n0.985712 0.453119 0.594542 Ti\n0.552499 0.592600 0.321106 Ti\n0.983101 0.954957 0.593428 Ti\n0.516899 0.954957 0.093428 Ti\n0.958360 0.076079 0.823835 Ti\n0.458360 0.923921 0.676165 Ti\n0.514288 0.453119 0.094542 Ti\n0.052499 0.407400 0.178894 Ti\n0.447501 0.407400 0.678894 Ti\n0.947501 0.592600 0.821106 Ti\n0.485712 0.546881 0.905458 Ti\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.300442 0.966191 0.619481 O\n0.839462 0.632078 0.296438 O\n0.206447 0.029565 0.536545 O\n0.293290 0.434877 0.036186 O\n0.785211 0.514809 0.053039 O\n0.696482 0.584579 0.381192 O\n0.712746 0.869876 0.138048 O\n0.113104 0.663070 0.170612 O\n0.425862 0.708949 0.082426 O\n0.803518 0.584579 0.881192 O\n0.287254 0.130124 0.861952 O\n0.793553 0.970435 0.463455 O\n0.715079 0.931938 0.552605 O\n0.187905 0.919009 0.711160 O\n0.199558 0.966191 0.119481 O\n0.588069 0.247997 0.503692 O\n0.793290 0.565123 0.463814 O\n0.784921 0.931938 0.052605 O\n0.074138 0.708949 0.582426 O\n0.660538 0.632078 0.796438 O\n0.916820 0.204260 0.591742 O\n0.687905 0.080991 0.788840 O\n0.284921 0.068062 0.447395 O\n0.312095 0.919009 0.211160 O\n0.812095 0.080991 0.288840 O\n0.083180 0.795740 0.408258 O\n0.208236 0.506334 0.360883 O\n0.174557 0.134185 0.779484 O\n0.293553 0.029565 0.036545 O\n0.303518 0.415421 0.618808 O\n0.706447 0.970435 0.963455 O\n0.791764 0.493666 0.639117 O\n0.800442 0.033809 0.880519 O\n0.574138 0.291051 0.917574 O\n0.411931 0.752003 0.496308 O\n0.088069 0.752003 0.996308 O\n0.325443 0.134185 0.279484 O\n0.212746 0.130124 0.361952 O\n0.049173 0.835119 0.828535 O\n0.583180 0.204260 0.091742 O\n0.950827 0.164881 0.171465 O\n0.655259 0.407515 0.726099 O\n0.450827 0.835119 0.328535 O\n0.214789 0.485191 0.946961 O\n0.215079 0.068062 0.947395 O\n0.925862 0.291051 0.417574 O\n0.285211 0.485191 0.446961 O\n0.386896 0.663070 0.670612 O\n0.339462 0.367922 0.203562 O\n0.787254 0.869876 0.638048 O\n0.206710 0.434877 0.536186 O\n0.291764 0.506334 0.860883 O\n0.416820 0.795740 0.908258 O\n0.706710 0.565123 0.963814 O\n0.155259 0.592485 0.773901 O\n0.549173 0.164881 0.671465 O\n0.613104 0.336930 0.329388 O\n0.699558 0.033809 0.380519 O\n0.344741 0.592485 0.273901 O\n0.714789 0.514809 0.553039 O\n0.160538 0.367922 0.703562 O\n0.911931 0.247997 0.003692 O\n0.708236 0.493666 0.139117 O\n0.825443 0.865815 0.220516 O\n0.674557 0.865815 0.720516 O\n0.886896 0.336930 0.829388 O\n0.196482 0.415421 0.118808 O\n0.844741 0.407515 0.226099 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Nd",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Nd-O-Ti",
"density": 6.055109431887192,
"density_atomic": 0.07936616823889303,
"volume": 1360.7813303386251,
"volume_molar": 7.587793254517833,
"formula_full": "Nd20 Ti16 Fe4 O68",
"formula_reduced": "Nd5Ti4FeO17",
"formula_anonymous": "AB4C5D17",
"energy": -975.73058225,
"energy_per_atom": -9.03454242824074,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -919.99058225,
"band_gap": 1.7847,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.2449774,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.127000Z",
"spacegroup": 14
},
{
"id": "mp-1292643",
"created_at": "2022-09-04T14:46:16.739613Z",
"structure_string": "Mg4 Co2 W2 O12\n1.0\n5.181019 -0.001027 -0.021072\n-0.002011 5.328377 0.000715\n-0.005149 0.000467 7.786904\nMg Co W O\n4 2 2 12\ndirect\n0.994334 0.048086 0.269380 Mg\n0.506173 0.548473 0.230539 Mg\n0.005670 0.951915 0.730621 Mg\n0.493822 0.451524 0.769464 Mg\n0.000001 0.499999 0.500001 Co\n0.499999 0.000001 0.000000 Co\n0.500001 0.000000 0.500001 W\n0.999999 0.500000 0.999998 W\n0.667025 0.300392 0.408461 O\n0.833287 0.800167 0.091700 O\n0.332980 0.699603 0.591540 O\n0.166714 0.199835 0.908296 O\n0.183223 0.177560 0.549427 O\n0.316906 0.677797 0.950606 O\n0.816780 0.822440 0.450573 O\n0.683089 0.322208 0.049392 O\n0.131531 0.412941 0.230426 O\n0.368597 0.913001 0.269345 O\n0.631407 0.087000 0.730656 O\n0.868466 0.587059 0.769573 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"Co",
"W",
"O"
],
"chemical_system": "Co-Mg-O-W",
"density": 5.984695896794261,
"density_atomic": 0.09303711804630382,
"volume": 214.96796568920118,
"volume_molar": 6.4728367413561,
"formula_full": "Mg4 Co2 W2 O12",
"formula_reduced": "Mg2CoWO6",
"formula_anonymous": "ABC2D6",
"energy": -152.95558451,
"energy_per_atom": -7.6477792255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -132.55958451,
"band_gap": 0.8888999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.57e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.885000Z",
"spacegroup": 14
},
{
"id": "mp-1114011",
"created_at": "2022-09-04T14:46:02.910995Z",
"structure_string": "Rb2 Na1 Tl1 Br6\n1.0\n0.000000 5.695854 5.695854\n5.695854 0.000000 5.695854\n5.695854 5.695854 0.000000\nRb Na Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.755940 0.244060 0.244060 Br\n0.244060 0.244060 0.755940 Br\n0.244060 0.755940 0.755940 Br\n0.244060 0.755940 0.244060 Br\n0.755940 0.244060 0.755940 Br\n0.755940 0.755940 0.244060 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Tl",
"Br"
],
"chemical_system": "Br-Na-Rb-Tl",
"density": 3.9437086136961375,
"density_atomic": 0.027057860812896035,
"volume": 369.5783664920733,
"volume_molar": 22.25652944866133,
"formula_full": "Rb2 Na1 Tl1 Br6",
"formula_reduced": "Rb2NaTlBr6",
"formula_anonymous": "ABC2D6",
"energy": -30.78498081,
"energy_per_atom": -3.078498081,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -27.58098081,
"band_gap": 1.0102,
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"total_magnetization": 0.0002038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.695000Z",
"spacegroup": 225
},
{
"id": "mp-1568135",
"created_at": "2022-09-04T14:46:16.829768Z",
"structure_string": "Li4 Fe2 C4 O12\n1.0\n0.001207 -8.246740 -2.706678\n-5.762224 -0.000410 -2.702936\n0.000415 -0.001943 -5.406856\nLi Fe C O\n4 2 4 12\ndirect\n0.670948 0.048130 0.478029 Li\n0.170778 0.451745 0.777698 Li\n0.828957 0.548213 0.398483 Li\n0.329036 0.951673 0.197904 Li\n0.500087 0.500136 0.129969 Fe\n0.000014 0.999771 0.880179 Fe\n0.698351 0.900354 0.006233 C\n0.198257 0.599603 0.157307 C\n0.801749 0.400257 0.954527 C\n0.301700 0.099901 0.605510 C\n0.799640 0.958764 0.752692 O\n0.753555 0.895613 0.207209 O\n0.550310 0.844989 0.055054 O\n0.050344 0.654389 0.149635 O\n0.252835 0.604431 0.354013 O\n0.300069 0.541593 0.962089 O\n0.700996 0.458958 0.801797 O\n0.745972 0.395816 0.210795 O\n0.949777 0.344371 0.856311 O\n0.449697 0.155394 0.450625 O\n0.246452 0.104139 0.857354 O\n0.200475 0.041760 0.511596 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O",
"density": 2.45282931796429,
"density_atomic": 0.08563297523807994,
"volume": 256.9103775599854,
"volume_molar": 7.032502074413535,
"formula_full": "Li4 Fe2 C4 O12",
"formula_reduced": "Li2Fe(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -164.8527294,
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"updated_at": "2021-11-28T01:37:30.012000Z",
"spacegroup": 43
},
{
"id": "mp-1035240",
"created_at": "2022-09-04T14:46:16.872578Z",
"structure_string": "Mg14 Cd1 Cu1 O16\n1.0\n8.609980 0.000000 0.000000\n0.000000 8.609980 0.000000\n0.000000 -0.000000 4.297156\nMg Cd Cu O\n14 1 1 16\ndirect\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.249302 0.500000 Mg\n-0.000000 0.750698 0.500000 Mg\n0.500000 0.244800 0.500000 Mg\n0.500000 0.755200 0.500000 Mg\n0.249302 -0.000000 0.500000 Mg\n0.244800 0.500000 0.500000 Mg\n0.750698 0.000000 0.500000 Mg\n0.755200 0.500000 0.500000 Mg\n0.246968 0.246968 -0.000000 Mg\n0.246968 0.753032 0.000000 Mg\n0.753032 0.246968 -0.000000 Mg\n0.753032 0.753032 0.000000 Mg\n0.500000 0.500000 0.000000 Cd\n-0.000000 0.000000 0.000000 Cu\n0.251416 0.000000 0.000000 O\n0.234765 0.500000 -0.000000 O\n0.748584 0.000000 -0.000000 O\n0.765235 0.500000 0.000000 O\n0.250330 0.250330 0.500000 O\n0.250330 0.749670 0.500000 O\n0.749670 0.250330 0.500000 O\n0.749670 0.749670 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.251416 -0.000000 O\n-0.000000 0.748584 -0.000000 O\n0.500000 0.234765 0.000000 O\n0.500000 0.765235 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Cd",
"Cu",
"O"
],
"chemical_system": "Cd-Cu-Mg-O",
"density": 4.025346545886711,
"density_atomic": 0.1004533843054531,
"volume": 318.5557183687925,
"volume_molar": 5.994960549749332,
"formula_full": "Mg14 Cd1 Cu1 O16",
"formula_reduced": "Mg14CdCuO16",
"formula_anonymous": "ABC14D16",
"energy": -195.18960757,
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"updated_at": "2021-11-28T01:37:29.970000Z",
"spacegroup": 123
},
{
"id": "mp-777727",
"created_at": "2022-09-04T14:46:04.415133Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n5.248880 0.000000 0.000000\n0.022606 9.116294 0.000000\n0.159628 0.326468 10.505072\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.146645 0.174588 0.667763 Li\n0.188251 0.160792 0.168011 Li\n0.321040 0.330916 0.417991 Li\n0.336942 0.326124 0.917848 Li\n0.647408 0.673484 0.667465 Li\n0.688491 0.660166 0.167808 Li\n0.820505 0.830751 0.417670 Li\n0.837669 0.825645 0.917847 Li\n0.176216 0.498612 0.131305 Mn\n0.158983 0.838484 0.632709 Mn\n0.331750 0.664068 0.383074 Mn\n0.331393 0.998387 0.883277 Mn\n0.659432 0.339425 0.635347 Mn\n0.678590 0.998845 0.133480 Mn\n0.831454 0.165000 0.383583 Mn\n0.823732 0.499689 0.882779 Fe\n0.173588 0.829311 0.125689 B\n0.157534 0.501576 0.626719 B\n0.336828 0.997654 0.375732 B\n0.326299 0.664613 0.875575 B\n0.672814 0.329685 0.124666 B\n0.656941 0.001574 0.626104 B\n0.837047 0.497609 0.375761 B\n0.830438 0.168195 0.876421 B\n0.096494 0.481420 0.344961 O\n0.091663 0.179210 0.861352 O\n0.177951 0.788872 0.845536 O\n0.193984 0.875905 0.417679 O\n0.223892 0.134510 0.361336 O\n0.210101 0.533537 0.915272 O\n0.266177 0.364183 0.611705 O\n0.288977 0.965105 0.095775 O\n0.303622 0.627056 0.596052 O\n0.322299 0.710002 0.166355 O\n0.412216 0.315074 0.110999 O\n0.404137 0.016405 0.666836 O\n0.596583 0.981506 0.345231 O\n0.590341 0.674510 0.863285 O\n0.678751 0.291576 0.847174 O\n0.693875 0.376214 0.417862 O\n0.724235 0.634646 0.361295 O\n0.717666 0.035792 0.917078 O\n0.787936 0.465114 0.093587 O\n0.765373 0.863877 0.612056 O\n0.802715 0.127181 0.596077 O\n0.822228 0.210855 0.166387 O\n0.912925 0.815105 0.111162 O\n0.905276 0.516556 0.667923 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.192477334132892,
"density_atomic": 0.09548985575418191,
"volume": 502.67119602280764,
"volume_molar": 6.306576455097709,
"formula_full": "Li8 Mn7 Fe1 B8 O24",
"formula_reduced": "Li8Mn7Fe(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -379.68134836,
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"updated_at": "2021-11-28T01:37:16.131000Z",
"spacegroup": 1
},
{
"id": "mp-1192489",
"created_at": "2022-09-04T14:46:16.876278Z",
"structure_string": "Rb8 Zn4 Br16\n1.0\n7.896484 0.000000 0.000000\n0.000000 9.879483 0.000000\n0.000000 0.000000 13.758163\nRb Zn Br\n8 4 16\ndirect\n0.249367 0.011510 0.176206 Rb\n0.749367 0.988490 0.823794 Rb\n0.749367 0.488490 0.676206 Rb\n0.249367 0.511510 0.323794 Rb\n0.252153 0.376516 0.904288 Rb\n0.752153 0.623484 0.095712 Rb\n0.752153 0.123484 0.404288 Rb\n0.252153 0.876516 0.595712 Rb\n0.249455 0.776813 0.920752 Zn\n0.749455 0.223187 0.079248 Zn\n0.749455 0.723187 0.420752 Zn\n0.249455 0.276813 0.579248 Zn\n0.248942 0.022139 0.921300 Br\n0.748942 0.977861 0.078700 Br\n0.748942 0.477861 0.421300 Br\n0.248942 0.522139 0.578700 Br\n0.262158 0.674973 0.082786 Br\n0.762158 0.325027 0.917214 Br\n0.762158 0.825027 0.582786 Br\n0.262158 0.174973 0.417214 Br\n0.493052 0.692280 0.830382 Br\n0.993052 0.307720 0.169618 Br\n0.993052 0.807720 0.330382 Br\n0.493052 0.192280 0.669618 Br\n0.994673 0.688547 0.843377 Br\n0.494673 0.311453 0.156623 Br\n0.494673 0.811453 0.343377 Br\n0.994673 0.188547 0.656623 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Zn",
"Br"
],
"chemical_system": "Br-Rb-Zn",
"density": 3.4405246622961703,
"density_atomic": 0.02608732825353345,
"volume": 1073.3180388531157,
"volume_molar": 23.084543965073614,
"formula_full": "Rb8 Zn4 Br16",
"formula_reduced": "Rb2ZnBr4",
"formula_anonymous": "AB2C4",
"energy": -87.77270682999999,
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"updated_at": "2021-11-28T01:37:33.043000Z",
"spacegroup": 33
},
{
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