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{
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"results": [
{
"id": "mp-1245098",
"created_at": "2022-09-04T14:40:19.691945Z",
"structure_string": "Ti30 O60\n1.0\n10.556951 0.625761 0.575423\n0.614217 10.767225 -0.012143\n0.560425 -0.014285 10.471180\nTi O\n30 60\ndirect\n0.179526 0.347938 0.385167 Ti\n0.855828 0.100869 0.526859 Ti\n0.522565 0.806525 0.643023 Ti\n0.753446 0.790949 0.199293 Ti\n0.295511 0.439812 0.073415 Ti\n0.422149 0.163141 0.204816 Ti\n0.995325 0.560251 0.263469 Ti\n0.557752 0.521103 0.080982 Ti\n0.638068 0.544534 0.762433 Ti\n0.484698 0.368541 0.455122 Ti\n0.373231 0.039564 0.828942 Ti\n0.897065 0.426715 0.540390 Ti\n0.085634 0.430125 0.801196 Ti\n0.071970 0.872302 0.636008 Ti\n0.166303 0.186588 0.027158 Ti\n0.304875 0.653961 0.810903 Ti\n0.875022 0.300176 0.256593 Ti\n0.298672 0.229952 0.607448 Ti\n0.604491 0.222348 0.735610 Ti\n0.683909 0.560139 0.373169 Ti\n0.923446 0.045844 0.167622 Ti\n0.830169 0.767067 0.486295 Ti\n0.858604 0.014167 0.840058 Ti\n0.318499 0.900200 0.394957 Ti\n0.105112 0.904030 0.959648 Ti\n0.660029 0.248768 0.027898 Ti\n0.264666 0.640900 0.284923 Ti\n0.163288 0.613828 0.568167 Ti\n0.875199 0.514487 0.970518 Ti\n0.687803 0.761220 0.950389 Ti\n0.008988 0.873956 0.825279 O\n0.286662 0.803615 0.257153 O\n0.794562 0.948516 0.199519 O\n0.498578 0.266212 0.320899 O\n0.476307 0.893130 0.797447 O\n0.307419 0.397448 0.490979 O\n0.791778 0.220871 0.134770 O\n0.226735 0.539276 0.717381 O\n0.645458 0.583044 0.210980 O\n0.571963 0.124467 0.104024 O\n0.338593 0.068055 0.667488 O\n0.187209 0.210041 0.485080 O\n0.774028 0.601598 0.839627 O\n0.167037 0.936957 0.496974 O\n0.698281 0.747868 0.372147 O\n0.323723 0.128680 0.063868 O\n0.937113 0.373209 0.865384 O\n0.059457 0.923648 0.135366 O\n0.861007 0.922373 0.468481 O\n0.746489 0.902009 0.866392 O\n0.533341 0.528870 0.455749 O\n0.374449 0.037274 0.311079 O\n0.006699 0.735001 0.567337 O\n0.234711 0.777748 0.930714 O\n0.697181 0.112866 0.610833 O\n0.031718 0.564611 0.913005 O\n0.447248 0.856214 0.503628 O\n0.204947 0.287689 0.747103 O\n0.268992 0.311949 0.230405 O\n0.557477 0.636884 0.952730 O\n0.914553 0.461756 0.151955 O\n0.936791 0.054206 0.980270 O\n0.182662 0.350984 0.987078 O\n0.029712 0.472038 0.628484 O\n0.208124 0.763831 0.682049 O\n0.866782 0.575932 0.425823 O\n0.708538 0.422664 0.018006 O\n0.040025 0.191403 0.156615 O\n0.480432 0.159452 0.837925 O\n0.885908 0.138462 0.343154 O\n0.745007 0.383695 0.363526 O\n0.483816 0.267830 0.600286 O\n0.930148 0.717910 0.250311 O\n0.597129 0.387841 0.788820 O\n0.000639 0.370314 0.364617 O\n0.729123 0.172417 0.867836 O\n0.945180 0.029623 0.667558 O\n0.192995 0.042871 0.903176 O\n0.821911 0.700112 0.040799 O\n0.397162 0.542753 0.199479 O\n0.291485 0.667784 0.459374 O\n0.736100 0.501967 0.613220 O\n0.129609 0.548192 0.393005 O\n0.333984 0.534046 0.933223 O\n0.484363 0.360637 0.058657 O\n0.696745 0.777344 0.621571 O\n0.882742 0.264188 0.573021 O\n0.614242 0.827107 0.102879 O\n0.478964 0.651800 0.715907 O\n0.163893 0.560566 0.160284 O\n",
"nsites": 90,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 3.363887407573496,
"density_atomic": 0.07609441141089081,
"volume": 1182.7412595916207,
"volume_molar": 7.914038164356044,
"formula_full": "Ti30 O60",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy": -834.47228282,
"energy_per_atom": -9.271914253555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -793.25228282,
"band_gap": 2.6007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.278000Z",
"spacegroup": 1
},
{
"id": "mp-758705",
"created_at": "2022-09-04T14:40:19.607945Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n-5.240520 0.031478 -0.002746\n-0.093209 9.154807 -0.089246\n-2.503074 4.390736 -10.134460\nLi Fe B O\n4 8 8 24\ndirect\n0.967800 0.961435 0.406610 Li\n0.709182 0.731282 0.905642 Li\n0.517637 0.495236 0.654171 Li\n0.236830 0.249294 0.155089 Li\n0.983599 0.641068 0.375947 Fe\n0.739101 0.072879 0.882446 Fe\n0.507126 0.851408 0.631990 Fe\n0.767942 0.436332 0.127850 Fe\n0.224635 0.559896 0.877674 Fe\n0.476544 0.153354 0.384691 Fe\n0.035360 0.336714 0.630313 Fe\n0.248635 0.931416 0.128234 Fe\n0.978749 0.305623 0.375507 B\n0.735624 0.399606 0.873693 B\n0.537672 0.185773 0.634059 B\n0.757818 0.112799 0.128806 B\n0.470195 0.816335 0.380877 B\n0.235962 0.897059 0.876411 B\n0.009688 0.681870 0.625700 B\n0.269521 0.596436 0.126774 B\n0.972757 0.902417 0.880210 O\n0.887367 0.285707 0.847194 O\n0.838766 0.496080 0.927397 O\n0.869604 0.814960 0.619331 O\n0.914263 0.566291 0.596013 O\n0.754571 0.149133 0.687782 O\n0.745184 0.326768 0.329658 O\n0.494625 0.422237 0.849096 O\n0.385459 0.791446 0.828549 O\n0.565575 0.934683 0.424234 O\n0.611626 0.693812 0.385014 O\n0.369105 0.985193 0.920901 O\n0.640102 0.028588 0.075908 O\n0.408417 0.315650 0.626136 O\n0.455739 0.082187 0.579594 O\n0.596856 0.220359 0.171789 O\n0.540014 0.599201 0.106645 O\n0.252720 0.670897 0.663053 O\n0.232128 0.844780 0.344373 O\n0.059570 0.403810 0.423617 O\n0.124484 0.180410 0.362327 O\n0.149406 0.485106 0.091914 O\n0.128667 0.697634 0.170781 O\n0.007705 0.101169 0.144487 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.241675699326321,
"density_atomic": 0.09089551170499041,
"volume": 484.0723064831405,
"volume_molar": 6.62534447195303,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -346.59946202,
"energy_per_atom": -7.877260500454545,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -312.06346202,
"band_gap": 0.7990999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.0002336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.159000Z",
"spacegroup": 1
},
{
"id": "mp-779353",
"created_at": "2022-09-04T14:40:19.639490Z",
"structure_string": "Li3 Fe5 O1 F11\n1.0\n5.303944 0.008238 -0.035107\n-2.680744 1.527428 4.828773\n2.608643 -7.688900 4.807423\nLi Fe O F\n3 5 1 11\ndirect\n0.166702 0.374534 0.057213 Li\n0.143981 0.872457 0.577910 Li\n0.871728 0.646523 0.926349 Li\n0.353979 0.874191 0.170321 Fe\n0.330465 0.363192 0.668216 Fe\n0.621046 0.604320 0.330056 Fe\n0.880841 0.138601 0.427752 Fe\n0.654634 0.133489 0.829226 Fe\n0.253563 0.277545 0.477596 O\n0.048019 0.536922 0.728770 F\n0.042780 0.020126 0.216519 F\n0.472483 0.897658 0.369692 F\n0.551386 0.621678 0.121096 F\n0.249433 0.773740 0.971521 F\n0.745892 0.220234 0.034867 F\n0.755551 0.723673 0.529053 F\n0.428883 0.354414 0.867046 F\n0.552405 0.115364 0.628245 F\n0.958035 0.487848 0.274795 F\n0.918194 0.963491 0.793757 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.702086780164308,
"density_atomic": 0.0849265554407836,
"volume": 235.4976002052187,
"volume_molar": 7.09099848539016,
"formula_full": "Li3 Fe5 O1 F11",
"formula_reduced": "Li3Fe5OF11",
"formula_anonymous": "AB3C5D11",
"energy": -125.99878612,
"energy_per_atom": -6.299939306000001,
"energy_above_hull": null,
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"energy_uncorrected": -108.94978612,
"band_gap": 2.9877,
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"updated_at": "2021-11-28T01:34:55.279000Z",
"spacegroup": 1
},
{
"id": "mp-1234388",
"created_at": "2022-09-04T14:40:19.684249Z",
"structure_string": "Mg1 Fe6 O4 F8\n1.0\n-5.251409 5.517674 3.049146\n-0.314106 5.194972 -3.073439\n-4.930544 0.338088 -3.058486\nMg Fe O F\n1 6 4 8\ndirect\n0.837663 0.152400 0.671658 Mg\n0.845125 0.644604 0.665412 Fe\n0.653035 0.371391 0.263832 Fe\n0.339385 0.685246 0.639308 Fe\n0.184066 0.326993 0.377240 Fe\n0.487367 0.994001 0.999744 Fe\n0.038993 0.962927 0.040362 Fe\n0.340535 0.985302 0.340930 O\n0.662589 0.679028 0.007777 O\n0.015639 0.261294 0.719582 O\n0.015596 0.657701 0.307863 O\n0.651946 0.054329 0.616365 F\n0.330930 0.361382 0.954575 F\n0.329707 0.884893 0.891475 F\n0.939907 0.204552 0.290001 F\n0.645054 0.503878 0.581040 F\n0.026735 0.800333 0.741995 F\n0.365754 0.431428 0.429634 F\n0.689974 0.121648 0.044545 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Mg-O",
"density": 4.081694055768971,
"density_atomic": 0.08117184518282786,
"volume": 234.07130831146247,
"volume_molar": 7.419001929099921,
"formula_full": "Mg1 Fe6 O4 F8",
"formula_reduced": "MgFe6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -129.59401707,
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"energy_uncorrected": -109.61401707,
"band_gap": 0.5635999999999999,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:54.767000Z",
"spacegroup": 1
},
{
"id": "mp-1076890",
"created_at": "2022-09-04T14:40:19.699167Z",
"structure_string": "K16 Na16 Mo20 W12 O80\n1.0\n0.009817 0.008782 11.568055\n11.736131 -0.011171 0.010200\n-5.888042 15.480112 -5.777466\nK Na Mo W O\n16 16 20 12 80\ndirect\n0.306651 0.067936 0.109499 K\n0.302497 0.561671 0.107140 K\n0.806932 0.063934 0.111001 K\n0.805314 0.562173 0.108825 K\n0.200525 0.936353 0.395249 K\n0.192335 0.928830 0.882461 K\n0.702206 0.437001 0.396343 K\n0.692680 0.429183 0.884856 K\n0.700276 0.934034 0.396440 K\n0.057064 0.295391 0.108759 K\n0.052661 0.791709 0.105791 K\n0.555795 0.294229 0.108391 K\n0.552521 0.794350 0.104548 K\n0.452665 0.712440 0.395845 K\n0.440310 0.705580 0.882899 K\n0.941439 0.703131 0.882454 K\n0.298488 0.070780 0.603884 Na\n0.300536 0.562946 0.599937 Na\n0.802528 0.067084 0.603807 Na\n0.797331 0.567584 0.601178 Na\n0.202153 0.437549 0.405124 Na\n0.198216 0.435091 0.897115 Na\n0.696578 0.934128 0.895661 Na\n0.051529 0.283063 0.603128 Na\n0.049740 0.786521 0.600434 Na\n0.550109 0.285865 0.601783 Na\n0.551860 0.785486 0.602186 Na\n0.454151 0.215292 0.405722 Na\n0.447883 0.210523 0.896686 Na\n0.952394 0.215866 0.404502 Na\n0.946237 0.211434 0.896054 Na\n0.950001 0.716093 0.403083 Na\n0.006155 0.998947 0.996106 Mo\n0.015188 0.001934 0.504390 Mo\n0.003698 0.495923 0.995162 Mo\n0.014399 0.501606 0.501663 Mo\n0.504367 0.998699 0.993980 Mo\n0.514135 0.005723 0.506156 Mo\n0.504838 0.496126 0.995097 Mo\n0.515314 0.501361 0.505778 Mo\n0.255363 0.249823 0.996070 Mo\n0.264719 0.253764 0.504515 Mo\n0.253120 0.745270 0.993328 Mo\n0.263429 0.749144 0.503051 Mo\n0.756370 0.244922 0.994199 Mo\n0.767959 0.251170 0.504921 Mo\n0.753738 0.748725 0.994804 Mo\n0.765190 0.752823 0.506293 Mo\n0.100206 0.107090 0.258575 Mo\n0.096953 0.592545 0.257028 Mo\n0.599474 0.100035 0.256326 Mo\n0.857997 0.405821 0.255090 Mo\n0.088173 0.098612 0.747703 W\n0.087624 0.582784 0.737480 W\n0.585452 0.089224 0.746022 W\n0.599294 0.592536 0.250564 W\n0.587286 0.589093 0.742170 W\n0.344113 0.404929 0.259405 W\n0.336702 0.399398 0.747993 W\n0.346888 0.913145 0.251100 W\n0.337063 0.906923 0.739035 W\n0.841871 0.398628 0.743230 W\n0.849875 0.909474 0.253781 W\n0.834653 0.910714 0.746126 W\n0.129472 0.125362 0.490248 O\n0.123689 0.121728 0.985688 O\n0.127394 0.615936 0.482353 O\n0.122861 0.613528 0.983115 O\n0.632373 0.125900 0.494741 O\n0.624134 0.116254 0.982468 O\n0.631716 0.622440 0.493440 O\n0.622761 0.618189 0.985010 O\n0.131503 0.376829 0.002506 O\n0.147055 0.387471 0.519986 O\n0.134026 0.876435 0.005444 O\n0.144690 0.880265 0.518957 O\n0.632783 0.373833 0.004340 O\n0.646957 0.383656 0.521379 O\n0.633944 0.878896 0.003967 O\n0.647954 0.887402 0.525364 O\n0.381857 0.123299 0.489072 O\n0.374430 0.119482 0.982906 O\n0.379780 0.616911 0.491638 O\n0.371177 0.613622 0.983763 O\n0.883578 0.120087 0.488606 O\n0.874434 0.115790 0.983424 O\n0.884192 0.622053 0.492026 O\n0.872816 0.616840 0.985703 O\n0.382779 0.377415 0.003056 O\n0.397073 0.386166 0.520746 O\n0.382259 0.878596 0.004279 O\n0.397627 0.890043 0.525232 O\n0.884962 0.376313 0.005390 O\n0.899231 0.385831 0.521196 O\n0.881233 0.879008 0.003668 O\n0.897402 0.886303 0.521962 O\n0.075895 0.088466 0.139165 O\n0.092817 0.106098 0.638876 O\n0.076320 0.585819 0.142113 O\n0.092993 0.612163 0.638140 O\n0.574267 0.088363 0.138337 O\n0.587311 0.111507 0.642317 O\n0.574376 0.589537 0.135311 O\n0.595034 0.611815 0.639595 O\n0.446138 0.392254 0.366751 O\n0.439469 0.393174 0.857426 O\n0.447874 0.914353 0.366050 O\n0.442100 0.913504 0.854501 O\n0.953820 0.389977 0.363840 O\n0.935668 0.397514 0.856653 O\n0.946296 0.897331 0.365834 O\n0.943673 0.911630 0.858052 O\n0.325165 0.309121 0.138490 O\n0.338912 0.282377 0.638876 O\n0.324928 0.799035 0.137733 O\n0.338268 0.775354 0.638930 O\n0.833989 0.299044 0.138807 O\n0.850920 0.276658 0.638826 O\n0.828046 0.800716 0.138111 O\n0.839283 0.784784 0.642704 O\n0.206345 0.224356 0.364975 O\n0.190274 0.212856 0.857964 O\n0.205359 0.708346 0.364795 O\n0.187161 0.691042 0.854832 O\n0.711105 0.208784 0.364800 O\n0.702626 0.195612 0.856802 O\n0.701272 0.701476 0.367012 O\n0.682453 0.706294 0.855798 O\n0.445330 0.072110 0.271304 O\n0.418163 0.069976 0.750032 O\n0.440513 0.544903 0.251149 O\n0.417737 0.539936 0.730204 O\n0.947747 0.067957 0.273115 O\n0.922408 0.065788 0.749727 O\n0.938860 0.567425 0.267923 O\n0.917425 0.542819 0.727732 O\n0.186114 0.444551 0.270219 O\n0.171247 0.431709 0.750918 O\n0.184803 0.953162 0.250554 O\n0.166516 0.939225 0.728907 O\n0.698474 0.452180 0.255273 O\n0.672279 0.434576 0.732040 O\n0.686877 0.948524 0.251794 O\n0.666000 0.933754 0.747091 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Mo",
"W",
"O"
],
"chemical_system": "K-Mo-Na-O-W",
"density": 5.055740705288283,
"density_atomic": 0.06852319192317805,
"volume": 2101.4782872554983,
"volume_molar": 8.788470868011336,
"formula_full": "K16 Na16 Mo20 W12 O80",
"formula_reduced": "K4Na4Mo5W3O20",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1067.84572259,
"energy_per_atom": -7.415595295763889,
"energy_above_hull": null,
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"energy_uncorrected": -895.58972259,
"band_gap": 0.5413999999999999,
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"updated_at": "2021-11-28T01:34:59.780000Z",
"spacegroup": 1
},
{
"id": "mp-1178085",
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{
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{
"id": "mp-1244984",
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"structure_string": "Ga50 N50\n1.0\n13.016208 0.743258 0.676986\n0.782798 13.275872 1.261890\n0.665831 1.250629 13.224799\nGa N\n50 50\ndirect\n0.981076 0.450695 0.323795 Ga\n0.145196 0.680327 0.562638 Ga\n0.476736 0.547683 0.237890 Ga\n0.138566 0.463814 0.927620 Ga\n0.714161 0.198374 0.351622 Ga\n0.399323 0.609943 0.037523 Ga\n0.076523 0.085732 0.512490 Ga\n0.329105 0.578943 0.590048 Ga\n0.064897 0.277231 0.426825 Ga\n0.810202 0.542269 0.798544 Ga\n0.337924 0.459189 0.181311 Ga\n0.374602 0.913000 0.790846 Ga\n0.772225 0.573476 0.984168 Ga\n0.174799 0.873196 0.571643 Ga\n0.169020 0.205785 0.617589 Ga\n0.894068 0.973380 0.627248 Ga\n0.020479 0.569776 0.759553 Ga\n0.638641 0.957283 0.648336 Ga\n0.203400 0.006639 0.691492 Ga\n0.384436 0.784305 0.134847 Ga\n0.819759 0.589694 0.164586 Ga\n0.603781 0.610196 0.881579 Ga\n0.662223 0.822905 0.828728 Ga\n0.270377 0.653640 0.254189 Ga\n0.856025 0.812238 0.525546 Ga\n0.008451 0.394103 0.115567 Ga\n0.883454 0.630706 0.346708 Ga\n0.614895 0.027958 0.447261 Ga\n0.973824 0.217115 0.233325 Ga\n0.082413 0.938550 0.395659 Ga\n0.198506 0.340668 0.265248 Ga\n0.166668 0.404747 0.507831 Ga\n0.195999 0.463004 0.689746 Ga\n0.904346 0.724094 0.844736 Ga\n0.993220 0.770102 0.663221 Ga\n0.103880 0.733095 0.369468 Ga\n0.989233 0.745392 0.140679 Ga\n0.872397 0.850997 0.318931 Ga\n0.613981 0.631421 0.108207 Ga\n0.574224 0.685094 0.305509 Ga\n0.832859 0.022111 0.420803 Ga\n0.981794 0.011872 0.230087 Ga\n0.589862 0.836933 0.082947 Ga\n0.484951 0.789512 0.942278 Ga\n0.147897 0.574746 0.130694 Ga\n0.026178 0.938818 0.753030 Ga\n0.160649 0.137284 0.300841 Ga\n0.395299 0.631849 0.402043 Ga\n0.741111 0.772628 0.221647 Ga\n0.976940 0.593969 0.998237 Ga\n0.491967 0.255641 0.670835 N\n0.965947 0.007426 0.484189 N\n0.635056 0.127426 0.183515 N\n0.176271 0.929275 0.115239 N\n0.846436 0.282219 0.554688 N\n0.357130 0.123682 0.495024 N\n0.587993 0.356882 0.124367 N\n0.419523 0.337854 0.454328 N\n0.070294 0.171193 0.951371 N\n0.963976 0.459283 0.575204 N\n0.373620 0.114471 0.412837 N\n0.424046 0.229635 0.723032 N\n0.651372 0.413127 0.479517 N\n0.642129 0.041804 0.197816 N\n0.802407 0.218253 0.545539 N\n0.417481 0.637543 0.684950 N\n0.267508 0.922851 0.104216 N\n0.707133 0.199968 0.776799 N\n0.210351 0.699591 0.869021 N\n0.824651 0.270621 0.993617 N\n0.474863 0.337156 0.384251 N\n0.603718 0.371264 0.039029 N\n0.433927 0.812537 0.683227 N\n0.681022 0.478589 0.423418 N\n0.090839 0.450235 0.209634 N\n0.824493 0.274022 0.264801 N\n0.830227 0.944055 0.917627 N\n0.794596 0.372349 0.245055 N\n0.863671 0.436315 0.211840 N\n0.671454 0.691380 0.567315 N\n0.658404 0.610501 0.601885 N\n0.548266 0.109275 0.950325 N\n0.028805 0.103653 0.948948 N\n0.298447 0.141991 0.964384 N\n0.996564 0.249929 0.736981 N\n0.823624 0.959513 0.997781 N\n0.923383 0.291972 0.765454 N\n0.434391 0.946302 0.270303 N\n0.083863 0.935124 0.123737 N\n0.290107 0.201414 0.013941 N\n0.208480 0.779457 0.883851 N\n0.897093 0.520517 0.566912 N\n0.787894 0.198842 0.997507 N\n0.759022 0.703507 0.864301 N\n0.527428 0.183886 0.976726 N\n0.772802 0.943232 0.563013 N\n0.709606 0.122471 0.756569 N\n0.456289 0.912922 0.349609 N\n0.984275 0.733662 0.294779 N\n0.423872 0.725600 0.683730 N\n",
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{
"id": "mp-1247669",
"created_at": "2022-09-04T14:40:19.792164Z",
"structure_string": "Sr1 Ca7 Ti3 Mn5 O20\n1.0\n7.935315 -0.015676 -0.049830\n-0.017843 7.915023 -0.066130\n-0.050493 -0.065690 7.927073\nSr Ca Ti Mn O\n1 7 3 5 20\ndirect\n0.233026 0.250428 0.256812 Sr\n0.232218 0.283786 0.686758 Ca\n0.247818 0.743203 0.273195 Ca\n0.232255 0.694702 0.771227 Ca\n0.736412 0.257110 0.292660 Ca\n0.733853 0.305052 0.716841 Ca\n0.733351 0.754929 0.292394 Ca\n0.732751 0.699651 0.758519 Ca\n0.997860 0.022755 0.966464 Ti\n0.986514 0.987444 0.531299 Ti\n0.561900 0.006653 0.003319 Ti\n0.989000 0.482120 0.007394 Mn\n0.986630 0.510178 0.487006 Mn\n0.497384 0.004677 0.519018 Mn\n0.486641 0.500488 0.013209 Mn\n0.484579 0.514073 0.499808 Mn\n0.978902 0.905112 0.758914 O\n0.968647 0.418415 0.238143 O\n0.992616 0.544744 0.764463 O\n0.790036 0.015224 0.078274 O\n0.570167 0.008034 0.776458 O\n0.469569 0.517456 0.759308 O\n0.165280 0.952669 0.094759 O\n0.225051 0.029800 0.507707 O\n0.231858 0.548400 0.042049 O\n0.242860 0.499496 0.483411 O\n0.757220 0.002036 0.443287 O\n0.742600 0.494469 0.984608 O\n0.729493 0.526868 0.504975 O\n0.056301 0.233411 0.922600 O\n0.966753 0.233846 0.552165 O\n0.999125 0.776127 0.416649 O\n0.490682 0.212754 0.088852 O\n0.504526 0.266302 0.485555 O\n0.513175 0.793536 0.071806 O\n0.482946 0.754052 0.450094 O\n",
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{
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"structure_string": "Li6 Fe8 B8 O24\n1.0\n5.256523 0.000000 0.000000\n0.059466 9.094724 0.000000\n0.265813 0.002356 10.200526\nLi Fe B O\n6 8 8 24\ndirect\n0.653588 0.991107 0.919037 Li\n0.163737 0.499436 0.903116 Li\n0.834869 0.508711 0.660646 Li\n0.845886 0.485909 0.168604 Li\n0.332526 0.011448 0.656625 Li\n0.655859 0.002159 0.408173 Li\n0.163355 0.837842 0.880327 Fe\n0.837917 0.839975 0.630685 Fe\n0.341867 0.672572 0.137164 Fe\n0.659955 0.657483 0.386917 Fe\n0.330927 0.343122 0.627806 Fe\n0.162923 0.170699 0.374577 Fe\n0.658179 0.334227 0.881125 Fe\n0.841780 0.152601 0.129039 Fe\n0.158013 0.842379 0.374456 B\n0.333920 0.669301 0.631947 B\n0.831379 0.822194 0.125268 B\n0.666260 0.667660 0.879378 B\n0.340036 0.342420 0.132634 B\n0.663651 0.323120 0.374883 B\n0.162125 0.166262 0.877125 B\n0.828221 0.170421 0.622963 B\n0.291302 0.973392 0.383322 O\n0.087886 0.812947 0.088395 O\n0.701828 0.951783 0.117409 O\n0.220681 0.805431 0.663500 O\n0.289078 0.717249 0.329505 O\n0.776950 0.802102 0.845345 O\n0.901015 0.836940 0.411424 O\n0.413300 0.665383 0.927986 O\n0.191588 0.544064 0.639440 O\n0.593818 0.662807 0.595686 O\n0.708842 0.690205 0.162843 O\n0.206343 0.475134 0.117755 O\n0.803570 0.538271 0.864477 O\n0.274680 0.302101 0.850269 O\n0.413897 0.311385 0.421588 O\n0.779709 0.453419 0.356706 O\n0.598460 0.335274 0.098297 O\n0.087750 0.167446 0.584500 O\n0.206823 0.220609 0.179694 O\n0.715633 0.301340 0.665469 O\n0.795196 0.188676 0.346803 O\n0.306938 0.039135 0.859477 O\n0.906563 0.158702 0.917253 O\n0.687000 0.042681 0.613409 O\n",
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{
"id": "mp-760171",
"created_at": "2022-09-04T14:40:19.917651Z",
"structure_string": "Na11 Mn24 O48\n1.0\n6.189992 0.000000 0.000000\n-0.874570 12.292876 0.000000\n-2.843767 -3.118305 12.868230\nNa Mn O\n11 24 48\ndirect\n0.308838 0.017997 0.586447 Na\n0.968257 0.352475 0.911102 Na\n0.375497 0.313032 0.751266 Na\n0.953439 0.855371 0.921025 Na\n0.277978 0.525901 0.585945 Na\n0.628066 0.186335 0.253472 Na\n0.692575 0.480886 0.417096 Na\n0.040017 0.147061 0.085755 Na\n0.031871 0.642330 0.075296 Na\n0.723632 0.976427 0.416959 Na\n0.623493 0.686257 0.245434 Na\n0.491345 0.000067 0.999022 Mn\n0.505765 0.247411 0.001871 Mn\n0.172813 0.078041 0.833644 Mn\n0.506807 0.499351 0.997568 Mn\n0.672478 0.078254 0.834312 Mn\n0.492384 0.752897 0.993635 Mn\n0.159009 0.591704 0.832970 Mn\n0.659463 0.591315 0.832904 Mn\n0.843093 0.161325 0.666585 Mn\n0.822592 0.421566 0.667681 Mn\n0.501114 0.249840 0.501035 Mn\n0.176995 0.079348 0.335537 Mn\n0.828132 0.673969 0.671151 Mn\n0.000208 0.250137 0.500970 Mn\n0.160593 0.338294 0.336067 Mn\n0.155644 0.586296 0.328495 Mn\n0.844406 0.911950 0.671883 Mn\n0.499629 0.751127 0.502892 Mn\n0.003722 0.750459 0.502890 Mn\n0.172890 0.827762 0.329231 Mn\n0.330018 0.415530 0.164602 Mn\n0.831566 0.415986 0.165648 Mn\n0.335024 0.912187 0.164928 Mn\n0.836761 0.915285 0.163960 Mn\n0.283265 0.113859 0.988751 O\n0.697281 0.123667 0.990447 O\n0.415895 0.196139 0.851821 O\n0.073211 0.037038 0.684750 O\n0.274646 0.632794 0.983298 O\n0.696616 0.639998 0.987590 O\n0.433845 0.481870 0.849986 O\n0.041708 0.282149 0.650816 O\n0.932880 0.177084 0.826197 O\n0.646663 0.035530 0.680189 O\n0.034536 0.553081 0.680806 O\n0.432289 0.697134 0.843233 O\n0.888016 0.486827 0.828637 O\n0.606667 0.293938 0.650354 O\n0.231799 0.144990 0.493492 O\n0.890998 0.694772 0.819764 O\n0.038877 0.796192 0.663048 O\n0.740040 0.149074 0.508585 O\n0.414789 0.980185 0.846267 O\n0.612468 0.554952 0.684019 O\n0.261253 0.351887 0.491620 O\n0.768186 0.354181 0.508031 O\n0.394187 0.204228 0.351406 O\n0.106021 0.015294 0.173266 O\n0.248550 0.636071 0.479600 O\n0.930847 0.966606 0.821204 O\n0.625454 0.785358 0.663324 O\n0.773008 0.646395 0.520476 O\n0.230697 0.854789 0.479698 O\n0.553818 0.023005 0.148504 O\n0.960467 0.217691 0.351082 O\n0.356216 0.466149 0.319148 O\n0.071868 0.318827 0.179562 O\n0.375393 0.715012 0.338872 O\n0.070187 0.531183 0.177431 O\n0.749674 0.863288 0.520743 O\n0.926570 0.465539 0.316162 O\n0.590839 0.300041 0.152339 O\n0.964119 0.705333 0.338976 O\n0.388947 0.944222 0.314414 O\n0.587758 0.514035 0.150265 O\n0.109163 0.804909 0.178713 O\n0.305155 0.363753 0.011338 O\n0.734175 0.367253 0.013937 O\n0.567938 0.810332 0.150058 O\n0.963863 0.944810 0.318759 O\n0.292985 0.872607 0.009878 O\n0.705056 0.889260 0.009862 O\n",
"nsites": 83,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.967216795150243,
"density_atomic": 0.08476482878630148,
"volume": 979.1797044650353,
"volume_molar": 7.104527722438125,
"formula_full": "Na11 Mn24 O48",
"formula_reduced": "Na11Mn24O48",
"formula_anonymous": "A11B24C48",
"energy": -632.3055610600001,
"energy_per_atom": -7.618139289879519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -559.29756106,
"band_gap": 0.0430999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 83.2201323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.447000Z",
"spacegroup": 1
},
{
"id": "mp-675208",
"created_at": "2022-09-04T14:40:19.931286Z",
"structure_string": "Co1 Mo12 Se16\n1.0\n9.329858 0.000000 0.000000\n4.343111 8.344619 0.000000\n4.358852 2.674747 7.897550\nCo Mo Se\n1 12 16\ndirect\n0.298160 0.205907 0.850779 Co\n0.131188 0.453736 0.324782 Mo\n0.320885 0.133455 0.447109 Mo\n0.049452 0.186353 0.364502 Mo\n0.447537 0.323166 0.134539 Mo\n0.174199 0.374048 0.052419 Mo\n0.369866 0.048765 0.170638 Mo\n0.632487 0.952567 0.820697 Mo\n0.819912 0.632717 0.950904 Mo\n0.548769 0.679141 0.868405 Mo\n0.950812 0.821637 0.631203 Mo\n0.681169 0.868063 0.546396 Mo\n0.866754 0.548987 0.679432 Mo\n0.121527 0.497269 0.755514 Se\n0.005784 0.254015 0.618305 Se\n0.391155 0.392329 0.392663 Se\n0.248419 0.621529 0.009422 Se\n0.247297 0.883757 0.489136 Se\n0.616096 0.005032 0.255588 Se\n0.105013 0.098292 0.114011 Se\n0.512156 0.243520 0.878045 Se\n0.506729 0.751673 0.118436 Se\n0.894083 0.889653 0.889070 Se\n0.377565 0.989344 0.741957 Se\n0.756536 0.117484 0.504787 Se\n0.744815 0.381884 0.994744 Se\n0.607258 0.608760 0.609872 Se\n0.994505 0.746047 0.382525 Se\n0.879373 0.498373 0.246621 Se\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Co",
"Mo",
"Se"
],
"chemical_system": "Co-Mo-Se",
"density": 6.680361017778749,
"density_atomic": 0.047165459250819185,
"volume": 614.8567290690871,
"volume_molar": 12.768116447197333,
"formula_full": "Co1 Mo12 Se16",
"formula_reduced": "Co(Mo3Se4)4",
"formula_anonymous": "AB12C16",
"energy": -214.83565561,
"energy_per_atom": -7.408126055517242,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.28365561,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2193617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.573000Z",
"spacegroup": 1
}
]
}