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{
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"results": [
{
"id": "mp-19521",
"created_at": "2022-09-04T14:44:51.825171Z",
"structure_string": "Al8 Mo12 O48\n1.0\n9.179010 0.000000 0.000000\n0.000000 9.264219 0.000000\n0.000000 0.000000 12.798932\nAl Mo O\n8 12 48\ndirect\n0.249862 0.465940 0.381296 Al\n0.249862 0.034060 0.618705 Al\n0.250138 0.965940 0.118705 Al\n0.250138 0.534060 0.881295 Al\n0.750138 0.534060 0.618705 Al\n0.750138 0.965940 0.381296 Al\n0.749862 0.034060 0.881295 Al\n0.749862 0.465940 0.118705 Al\n0.026322 0.750000 0.500000 Mo\n0.526321 0.750000 0.000000 Mo\n0.973679 0.250000 0.500000 Mo\n0.473678 0.250000 0.000000 Mo\n0.394672 0.116459 0.355154 Mo\n0.394672 0.383541 0.644845 Mo\n0.105328 0.616459 0.144845 Mo\n0.105328 0.883541 0.855155 Mo\n0.605328 0.883541 0.644845 Mo\n0.605328 0.616459 0.355154 Mo\n0.894672 0.383541 0.855155 Mo\n0.894672 0.116459 0.144845 Mo\n0.859631 0.304416 0.167532 O\n0.859631 0.195584 0.832468 O\n0.640369 0.804416 0.332469 O\n0.640369 0.695584 0.667532 O\n0.140369 0.695584 0.832468 O\n0.140369 0.804416 0.167532 O\n0.359631 0.195584 0.667532 O\n0.359631 0.304416 0.332469 O\n0.816929 0.068640 0.021619 O\n0.816929 0.431360 0.978381 O\n0.683071 0.568639 0.478381 O\n0.683071 0.931360 0.521619 O\n0.183071 0.931360 0.978381 O\n0.183071 0.568639 0.021619 O\n0.316929 0.431360 0.521619 O\n0.316929 0.068640 0.478381 O\n0.412798 0.659743 0.906533 O\n0.587202 0.159743 0.906533 O\n0.912798 0.840257 0.406534 O\n0.912798 0.659743 0.593467 O\n0.087776 0.089626 0.140399 O\n0.087776 0.410374 0.859601 O\n0.412224 0.589626 0.359601 O\n0.412224 0.910373 0.640399 O\n0.912225 0.910373 0.859601 O\n0.912225 0.589626 0.140399 O\n0.587776 0.410374 0.640399 O\n0.587776 0.089626 0.359601 O\n0.361814 0.122927 0.067631 O\n0.361814 0.377073 0.932370 O\n0.138185 0.622927 0.432369 O\n0.138185 0.877073 0.567630 O\n0.638185 0.877073 0.932370 O\n0.638185 0.622927 0.067631 O\n0.861814 0.377073 0.567630 O\n0.861814 0.122927 0.432369 O\n0.315786 0.005798 0.255282 O\n0.315786 0.494202 0.744718 O\n0.184214 0.505798 0.244718 O\n0.184214 0.994202 0.755282 O\n0.684214 0.994202 0.744718 O\n0.684214 0.505798 0.255282 O\n0.815787 0.494202 0.755282 O\n0.815787 0.005798 0.244718 O\n0.087202 0.340257 0.406534 O\n0.087202 0.159743 0.593467 O\n0.412798 0.840257 0.093467 O\n0.587202 0.340257 0.093467 O\n",
"nsites": 68,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Al-Mo-O",
"density": 3.257539151607607,
"density_atomic": 0.06247849003628833,
"volume": 1088.3745743615875,
"volume_molar": 9.63874248001554,
"formula_full": "Al8 Mo12 O48",
"formula_reduced": "Al2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -561.08560179,
"energy_per_atom": -8.251258849852942,
"energy_above_hull": null,
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"energy_uncorrected": -489.68560179,
"band_gap": 3.5374,
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"is_magnetic": false,
"total_magnetization": 0.0001448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.711000Z",
"spacegroup": 60
},
{
"id": "mp-554562",
"created_at": "2022-09-04T14:40:33.043431Z",
"structure_string": "Ti4 Cu18 B12 O44\n1.0\n7.401458 -0.085299 -0.968700\n-0.423035 10.365761 -2.661758\n-0.242504 0.098068 11.815435\nTi Cu B O\n4 18 12 44\ndirect\n0.884546 0.914757 0.067614 Ti\n0.610523 0.099527 0.951718 Ti\n0.389477 0.900473 0.048282 Ti\n0.115454 0.085243 0.932385 Ti\n0.946447 0.213303 0.697070 Cu\n0.433061 0.217802 0.711551 Cu\n0.077423 0.765022 0.872704 Cu\n0.868799 0.503999 0.611339 Cu\n0.183961 0.357679 0.981225 Cu\n0.381555 0.500866 0.612059 Cu\n0.053553 0.786697 0.302930 Cu\n0.242978 0.002221 0.510461 Cu\n0.131201 0.496001 0.388661 Cu\n0.566939 0.782198 0.288449 Cu\n0.329111 0.632018 0.010303 Cu\n0.922577 0.234978 0.127296 Cu\n0.670889 0.367982 0.989697 Cu\n0.757022 0.997779 0.489539 Cu\n0.369533 0.232505 0.203715 Cu\n0.630467 0.767495 0.796285 Cu\n0.816039 0.642321 0.018775 Cu\n0.618445 0.499134 0.387941 Cu\n0.181509 0.259515 0.480543 B\n0.487878 0.934762 0.696440 B\n0.036257 0.072830 0.313650 B\n0.328538 0.744413 0.532396 B\n0.568681 0.496182 0.794479 B\n0.431319 0.503818 0.205521 B\n0.942596 0.503913 0.206161 B\n0.963743 0.927170 0.686350 B\n0.671462 0.255587 0.467604 B\n0.512122 0.065238 0.303560 B\n0.818491 0.740485 0.519457 B\n0.057404 0.496087 0.793839 B\n0.933722 0.053361 0.205187 O\n0.906593 0.801225 0.631319 O\n0.078057 0.973301 0.365900 O\n0.446710 0.398151 0.725921 O\n0.809314 0.608502 0.494941 O\n0.659748 0.244520 0.085016 O\n0.190686 0.391498 0.505059 O\n0.957520 0.395260 0.251532 O\n0.251731 0.189098 0.558370 O\n0.832003 0.760387 0.918387 O\n0.366539 0.054688 0.961231 O\n0.921943 0.026699 0.634100 O\n0.448246 0.805098 0.636578 O\n0.236653 0.816576 0.464161 O\n0.748269 0.810902 0.441630 O\n0.426453 0.778418 0.139413 O\n0.553290 0.601849 0.274079 O\n0.042480 0.604740 0.748468 O\n0.878231 0.079212 0.981738 O\n0.121769 0.920788 0.018262 O\n0.840491 0.505270 0.100918 O\n0.053080 0.605072 0.281504 O\n0.946920 0.394928 0.718496 O\n0.586926 0.968254 0.346778 O\n0.913062 0.786080 0.149748 O\n0.581834 0.589877 0.731618 O\n0.763347 0.183424 0.535839 O\n0.607884 0.951161 0.799202 O\n0.684513 0.387198 0.494792 O\n0.093407 0.198775 0.368681 O\n0.167997 0.239613 0.081613 O\n0.418166 0.410123 0.268382 O\n0.653129 0.504900 0.906054 O\n0.346871 0.495100 0.093946 O\n0.551754 0.194902 0.363422 O\n0.315487 0.612802 0.505208 O\n0.392116 0.048839 0.200798 O\n0.066278 0.946639 0.794813 O\n0.573547 0.221582 0.860587 O\n0.340252 0.755480 0.914984 O\n0.633461 0.945312 0.038769 O\n0.086938 0.213920 0.850252 O\n0.159509 0.494730 0.899082 O\n0.413074 0.031746 0.653222 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Ti",
"Cu",
"B",
"O"
],
"chemical_system": "B-Cu-O-Ti",
"density": 3.977346274227101,
"density_atomic": 0.08613487659893343,
"volume": 905.5565304074034,
"volume_molar": 6.9915242208341075,
"formula_full": "Ti4 Cu18 B12 O44",
"formula_reduced": "Ti2Cu9(B3O11)2",
"formula_anonymous": "A2B6C9D22",
"energy": -561.09694708,
"energy_per_atom": -7.193550603589743,
"energy_above_hull": null,
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"energy_uncorrected": -530.86894708,
"band_gap": 0.0508000000000001,
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"total_magnetization": 2.0074516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.009000Z",
"spacegroup": 2
},
{
"id": "mp-767762",
"created_at": "2022-09-04T14:45:10.258758Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n4.568811 7.925995 0.000000\n-4.568811 7.925995 0.000000\n0.000000 5.635162 10.424497\nLi Mn B O\n10 12 12 36\ndirect\n0.904055 0.375969 0.665818 Li\n0.912873 0.415959 0.913355 Li\n0.233309 0.711545 0.670413 Li\n0.415959 0.912873 0.413355 Li\n0.240025 0.753285 0.914589 Li\n0.579110 0.037666 0.664482 Li\n0.711545 0.233309 0.170413 Li\n0.753285 0.240025 0.414589 Li\n0.037666 0.579110 0.164482 Li\n0.375969 0.904055 0.165818 Li\n0.905221 0.773860 0.881513 Mn\n0.567326 0.395276 0.634664 Mn\n0.595186 0.406995 0.886181 Mn\n0.721066 0.918072 0.127752 Mn\n0.918072 0.721066 0.627752 Mn\n0.773860 0.905221 0.381513 Mn\n0.247976 0.062609 0.633608 Mn\n0.096282 0.276300 0.383764 Mn\n0.276300 0.096282 0.883764 Mn\n0.395276 0.567326 0.134664 Mn\n0.406995 0.595186 0.386181 Mn\n0.062609 0.247976 0.133608 Mn\n0.905788 0.066473 0.626765 B\n0.945335 0.090551 0.877213 B\n0.749067 0.601144 0.372621 B\n0.255947 0.436593 0.876560 B\n0.576025 0.723830 0.625908 B\n0.601144 0.749067 0.872621 B\n0.392428 0.239394 0.132472 B\n0.436593 0.255947 0.376560 B\n0.723830 0.576025 0.125908 B\n0.239394 0.392428 0.632472 B\n0.066473 0.905788 0.126765 B\n0.090551 0.945335 0.377213 B\n0.981891 0.883683 0.676681 O\n0.848458 0.989084 0.929005 O\n0.001342 0.165930 0.594357 O\n0.862691 0.268572 0.862997 O\n0.436812 0.352274 0.837788 O\n0.650739 0.499973 0.422921 O\n0.925066 0.527665 0.352088 O\n0.826401 0.671423 0.087345 O\n0.657529 0.542279 0.669921 O\n0.664017 0.786192 0.339631 O\n0.176495 0.614832 0.862990 O\n0.786192 0.664017 0.839631 O\n0.499973 0.650739 0.922921 O\n0.406292 0.805124 0.615240 O\n0.671423 0.826401 0.587345 O\n0.883683 0.981891 0.176681 O\n0.462415 0.067555 0.136097 O\n0.007538 0.129299 0.339716 O\n0.527665 0.925066 0.852088 O\n0.129299 0.007538 0.839716 O\n0.338977 0.156844 0.423131 O\n0.614832 0.176495 0.362990 O\n0.503957 0.324776 0.094326 O\n0.741826 0.146010 0.607474 O\n0.211404 0.335060 0.167275 O\n0.805124 0.406292 0.115240 O\n0.335060 0.211404 0.667275 O\n0.352274 0.436812 0.337788 O\n0.156844 0.338977 0.923131 O\n0.067555 0.462415 0.636097 O\n0.324776 0.503957 0.594326 O\n0.542279 0.657529 0.169921 O\n0.146010 0.741826 0.107474 O\n0.989084 0.848458 0.429005 O\n0.268572 0.862691 0.362997 O\n0.165930 0.001342 0.094357 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
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"Mn",
"B",
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],
"chemical_system": "B-Li-Mn-O",
"density": 3.1547888767199934,
"density_atomic": 0.09271626942900317,
"volume": 754.9915503621725,
"volume_molar": 6.495236269845187,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -561.0977550800001,
"energy_per_atom": -8.015682215428573,
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"energy_uncorrected": -516.34975508,
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"updated_at": "2021-11-28T01:36:49.782000Z",
"spacegroup": 9
},
{
"id": "mp-1245302",
"created_at": "2022-09-04T14:47:12.580704Z",
"structure_string": "Ga50 N50\n1.0\n11.801894 -0.048440 0.092657\n-0.047907 11.818462 0.236814\n0.092274 0.244039 11.663112\nGa N\n50 50\ndirect\n0.256554 0.486292 0.367927 Ga\n0.075715 0.390932 0.459222 Ga\n0.816385 0.909555 0.038477 Ga\n0.146568 0.688313 0.768480 Ga\n0.204944 0.295490 0.186467 Ga\n0.399149 0.027158 0.720927 Ga\n0.557965 0.829584 0.741285 Ga\n0.916438 0.243362 0.412381 Ga\n0.441726 0.204850 0.526908 Ga\n0.575183 0.069964 0.119325 Ga\n0.155442 0.709444 0.366958 Ga\n0.157555 0.911567 0.218865 Ga\n0.469995 0.371618 0.314570 Ga\n0.738873 0.443628 0.322118 Ga\n0.017383 0.323663 0.709709 Ga\n0.680788 0.042889 0.860077 Ga\n0.198107 0.162029 0.582752 Ga\n0.323531 0.432096 0.840208 Ga\n0.974042 0.586263 0.653709 Ga\n0.379746 0.529590 0.118504 Ga\n0.652968 0.190383 0.355844 Ga\n0.301828 0.390640 0.595442 Ga\n0.875200 0.579268 0.409611 Ga\n0.865944 0.154215 0.895157 Ga\n0.584307 0.627625 0.389942 Ga\n0.981195 0.719935 0.926269 Ga\n0.837454 0.571866 0.097594 Ga\n0.358135 0.735547 0.145508 Ga\n0.570650 0.827499 0.974059 Ga\n0.831186 0.067459 0.196995 Ga\n0.855468 0.448254 0.888602 Ga\n0.906802 0.120814 0.608664 Ga\n0.208158 0.919937 0.551896 Ga\n0.714397 0.631335 0.588357 Ga\n0.960648 0.851061 0.307816 Ga\n0.113568 0.493108 0.878125 Ga\n0.687528 0.283109 0.788072 Ga\n0.764360 0.883066 0.588145 Ga\n0.726971 0.711849 0.861034 Ga\n0.745445 0.760758 0.289870 Ga\n0.787558 0.380779 0.572009 Ga\n0.936434 0.327685 0.211824 Ga\n0.062880 0.090730 0.095330 Ga\n0.663193 0.980771 0.422582 Ga\n0.593748 0.462340 0.966047 Ga\n0.347223 0.781218 0.713255 Ga\n0.398301 0.669225 0.894644 Ga\n0.378193 0.724871 0.411520 Ga\n0.627023 0.109227 0.633728 Ga\n0.713650 0.309684 0.077888 Ga\n0.536597 0.550285 0.660409 N\n0.286346 0.954184 0.921389 N\n0.545068 0.931887 0.257501 N\n0.773358 0.032887 0.643635 N\n0.873144 0.738516 0.393019 N\n0.702591 0.761136 0.688329 N\n0.946279 0.186424 0.749502 N\n0.267253 0.798824 0.257508 N\n0.218950 0.136837 0.353878 N\n0.390836 0.247209 0.960302 N\n0.699467 0.168325 0.185117 N\n0.726091 0.548843 0.898253 N\n0.335366 0.650002 0.595494 N\n0.960974 0.491369 0.520655 N\n0.198706 0.168548 0.824082 N\n0.978506 0.001102 0.506444 N\n0.917030 0.092604 0.339220 N\n0.395271 0.985243 0.501119 N\n0.580734 0.483832 0.325844 N\n0.844976 0.796383 0.932728 N\n0.080406 0.630727 0.161023 N\n0.138949 0.563921 0.126827 N\n0.197963 0.938603 0.957656 N\n0.420287 0.786079 0.004552 N\n0.577898 0.581363 0.121557 N\n0.426970 0.508949 0.952397 N\n0.980144 0.463023 0.777035 N\n0.655933 0.960271 0.010647 N\n0.641545 0.657323 0.113378 N\n0.020488 0.410792 0.998094 N\n0.458081 0.918127 0.467762 N\n0.145693 0.320198 0.605632 N\n0.213143 0.042127 0.337769 N\n0.271718 0.572197 0.614442 N\n0.494915 0.225784 0.371688 N\n0.824204 0.896060 0.207981 N\n0.465168 0.188354 0.949247 N\n0.044297 0.342625 0.077219 N\n0.051045 0.967178 0.766983 N\n0.803602 0.415978 0.166590 N\n0.758241 0.303969 0.420699 N\n0.511896 0.457494 0.675234 N\n0.514280 0.839992 0.245745 N\n0.161285 0.206342 0.903676 N\n0.952978 0.002968 0.401746 N\n0.910282 0.060455 0.036252 N\n0.560813 0.994588 0.756757 N\n0.987112 0.900402 0.744748 N\n0.333703 0.409579 0.228580 N\n0.795181 0.298744 0.926887 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.2755149663477905,
"density_atomic": 0.06150207861184485,
"volume": 1625.9613050011733,
"volume_molar": 9.791767849030355,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -561.13348032,
"energy_per_atom": -5.6113348032,
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"updated_at": "2021-11-28T01:37:53.377000Z",
"spacegroup": 1
},
{
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