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{
"id": "mp-1101180",
"created_at": "2022-09-04T14:44:09.815515Z",
"structure_string": "Zn11 Fe25 O48\n1.0\n-8.562691 4.284426 4.284426\n-4.275306 -8.560604 4.288331\n8.550613 4.272274 4.272274\nZn Fe O\n11 25 48\ndirect\n0.561546 0.666667 0.020443 Zn\n0.938091 0.334106 0.479257 Zn\n0.561591 0.333959 0.353918 Zn\n0.435774 0.998632 0.312222 Zn\n0.434797 0.666667 0.644158 Zn\n0.938091 0.999227 0.811817 Zn\n0.064345 0.999839 0.187391 Zn\n0.064060 0.666667 0.520849 Zn\n0.561591 0.999374 0.686625 Zn\n0.435774 0.334701 0.980256 Zn\n0.064345 0.333494 0.854219 Zn\n0.937431 0.666667 0.146770 Fe\n0.748059 0.831961 0.417868 Fe\n0.751465 0.168002 0.084366 Fe\n0.748059 0.501372 0.252574 Fe\n0.254491 0.666667 0.084253 Fe\n0.749444 0.001300 0.249550 Fe\n0.499288 0.999938 0.000185 Fe\n0.498549 0.666667 0.334049 Fe\n0.747993 0.666667 0.581922 Fe\n0.749228 0.835075 0.915883 Fe\n0.751465 0.165331 0.583031 Fe\n0.250180 0.833729 0.417238 Fe\n0.249222 0.167002 0.082970 Fe\n0.250180 0.499605 0.250176 Fe\n0.749228 0.498258 0.747474 Fe\n0.749444 0.332034 0.914918 Fe\n0.249371 0.335199 0.417568 Fe\n0.499288 0.333395 0.666913 Fe\n0.001452 0.333050 0.167026 Fe\n0.250029 0.499850 0.750194 Fe\n0.250029 0.833483 0.917010 Fe\n0.249222 0.166332 0.582636 Fe\n0.249371 0.998134 0.749036 Fe\n0.001452 0.000283 0.500643 Fe\n0.002713 0.666667 0.832158 Fe\n0.631097 0.847557 0.043532 O\n0.873560 0.491020 0.123522 O\n0.873560 0.842313 0.299169 O\n0.641608 0.333842 0.046696 O\n0.871792 0.333791 0.275538 O\n0.859920 0.000032 0.119721 O\n0.637252 0.666667 0.222243 O\n0.861106 0.666667 0.453732 O\n0.630693 0.152487 0.196281 O\n0.637864 0.824690 0.536916 O\n0.130239 0.818946 0.028373 O\n0.637864 0.508644 0.378893 O\n0.359716 0.509063 0.130486 O\n0.359716 0.824271 0.288090 O\n0.870842 0.151524 0.455295 O\n0.871391 0.514504 0.640332 O\n0.871391 0.818829 0.792496 O\n0.359491 0.666667 0.443720 O\n0.369262 0.000494 0.109705 O\n0.640487 0.666667 0.715358 O\n0.641608 0.999491 0.379521 O\n0.132283 0.666667 0.210861 O\n0.871792 0.999543 0.608415 O\n0.873613 0.666667 0.950144 O\n0.128871 0.332739 0.056267 O\n0.358494 0.333786 0.286631 O\n0.859920 0.333302 0.786356 O\n0.630278 0.332364 0.557333 O\n0.128619 0.847344 0.543155 O\n0.130374 0.181214 0.210707 O\n0.630693 0.180847 0.710461 O\n0.128619 0.485990 0.362477 O\n0.631097 0.485776 0.862641 O\n0.368835 0.181660 0.470621 O\n0.369676 0.847050 0.804146 O\n0.369676 0.486283 0.623763 O\n0.870842 0.181809 0.970438 O\n0.369262 0.332839 0.775878 O\n0.140564 0.333746 0.547187 O\n0.128871 0.000594 0.390195 O\n0.358494 0.999548 0.619512 O\n0.630278 0.000969 0.891636 O\n0.360216 0.666667 0.953106 O\n0.131505 0.666667 0.722899 O\n0.130374 0.152119 0.696159 O\n0.130239 0.514387 0.876093 O\n0.368835 0.151674 0.955627 O\n0.140564 0.999587 0.880107 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.0898679965089775,
"density_atomic": 0.08928991589986927,
"volume": 940.755729842982,
"volume_molar": 6.744480268917821,
"formula_full": "Zn11 Fe25 O48",
"formula_reduced": "Zn11Fe25O48",
"formula_anonymous": "A11B25C48",
"energy": -607.96142486,
"energy_per_atom": -7.237636010238095,
"energy_above_hull": null,
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"energy_uncorrected": -518.58542486,
"band_gap": 0.9151999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 124.0000529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.776000Z",
"spacegroup": 8
},
{
"id": "mp-757825",
"created_at": "2022-09-04T14:39:36.690800Z",
"structure_string": "Mg11 Ti25 O60\n1.0\n10.515425 0.000000 0.000000\n-4.077156 10.582434 0.000000\n-3.898164 -3.526391 10.102639\nMg Ti O\n11 25 60\ndirect\n0.070154 0.316438 0.750057 Mg\n0.070044 0.646944 0.749957 Mg\n0.571178 0.648087 0.749792 Mg\n0.571745 0.315648 0.750197 Mg\n0.571433 0.982719 0.750020 Mg\n0.428791 0.017466 0.250717 Mg\n0.428691 0.684371 0.249916 Mg\n0.428837 0.352147 0.250801 Mg\n0.928785 0.351347 0.250310 Mg\n0.928162 0.017984 0.249059 Mg\n0.927913 0.683711 0.249176 Mg\n0.072682 0.982555 0.749938 Ti\n0.150414 0.478019 0.566932 Ti\n0.338325 0.271449 0.939004 Ti\n0.148430 0.145022 0.560947 Ti\n0.149203 0.807797 0.561217 Ti\n0.332654 0.599782 0.933040 Ti\n0.338060 0.933749 0.938800 Ti\n0.170416 0.068457 0.070019 Ti\n0.166298 0.400043 0.067139 Ti\n0.349917 0.521408 0.433122 Ti\n0.353046 0.190321 0.435281 Ti\n0.165889 0.732896 0.066673 Ti\n0.352345 0.857086 0.433249 Ti\n0.650053 0.144702 0.567081 Ti\n0.649983 0.477939 0.566995 Ti\n0.645911 0.809277 0.565915 Ti\n0.833045 0.266787 0.932911 Ti\n0.832750 0.599824 0.932832 Ti\n0.829944 0.931990 0.933800 Ti\n0.669196 0.068383 0.066828 Ti\n0.849419 0.189004 0.433351 Ti\n0.665308 0.731766 0.065102 Ti\n0.669344 0.400834 0.066716 Ti\n0.850367 0.855022 0.429880 Ti\n0.849357 0.521747 0.433207 Ti\n0.156707 0.510603 0.750226 O\n0.148853 0.167831 0.749911 O\n0.148916 0.848102 0.750020 O\n0.275429 0.080263 0.930804 O\n0.281157 0.415051 0.934615 O\n0.096544 0.292032 0.565469 O\n0.094621 0.959695 0.569120 O\n0.096548 0.627502 0.565450 O\n0.281117 0.750610 0.934564 O\n0.147239 0.446970 0.386863 O\n0.010168 0.021710 0.110284 O\n0.146794 0.113029 0.386393 O\n0.010475 0.355600 0.113405 O\n0.010653 0.689138 0.113502 O\n0.146894 0.780487 0.386569 O\n0.352800 0.553161 0.613259 O\n0.489613 0.644499 0.886852 O\n0.352170 0.219632 0.613307 O\n0.488753 0.310870 0.886470 O\n0.352263 0.886155 0.613427 O\n0.488861 0.977215 0.886592 O\n0.405189 0.041372 0.436859 O\n0.218476 0.583270 0.062273 O\n0.218343 0.249527 0.062892 O\n0.218453 0.916953 0.062949 O\n0.405201 0.374331 0.436865 O\n0.408360 0.709322 0.438946 O\n0.342755 0.155782 0.249209 O\n0.343165 0.489642 0.250010 O\n0.343300 0.822598 0.250524 O\n0.656920 0.177316 0.749985 O\n0.656998 0.510571 0.750060 O\n0.658175 0.844476 0.750050 O\n0.593878 0.291702 0.562510 O\n0.781324 0.083002 0.937324 O\n0.781794 0.750426 0.936772 O\n0.594948 0.625782 0.563121 O\n0.781460 0.416791 0.937647 O\n0.594075 0.958323 0.562744 O\n0.647236 0.113551 0.386531 O\n0.510299 0.022584 0.113428 O\n0.510631 0.689130 0.113516 O\n0.649873 0.781629 0.389760 O\n0.510206 0.355128 0.113333 O\n0.647243 0.446820 0.386510 O\n0.852598 0.219442 0.613161 O\n0.989371 0.310799 0.886790 O\n0.860618 0.890299 0.620644 O\n0.989944 0.976549 0.879372 O\n0.852571 0.553172 0.613142 O\n0.989476 0.644579 0.886891 O\n0.718027 0.249737 0.062853 O\n0.905961 0.374816 0.437461 O\n0.905775 0.041150 0.437286 O\n0.718272 0.583518 0.063065 O\n0.719486 0.916499 0.061253 O\n0.905556 0.708376 0.437125 O\n0.842737 0.155529 0.249448 O\n0.843858 0.823395 0.250989 O\n0.842788 0.489231 0.249626 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 3.5804153032917054,
"density_atomic": 0.08539333985730473,
"volume": 1124.2094542785114,
"volume_molar": 7.052237059779145,
"formula_full": "Mg11 Ti25 O60",
"formula_reduced": "Mg11Ti25O60",
"formula_anonymous": "A11B25C60",
"energy": -840.81775134,
"energy_per_atom": -8.758518243125,
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"energy_uncorrected": -799.59775134,
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"updated_at": "2021-11-28T01:34:29.973000Z",
"spacegroup": 1
},
{
"id": "mp-568793",
"created_at": "2022-09-04T14:40:25.810285Z",
"structure_string": "Ca28 Ga11\n1.0\n5.280969 0.000000 -0.454217\n-0.077479 7.419125 -0.900806\n0.003484 -0.004672 30.967257\nCa Ga\n28 11\ndirect\n0.817783 0.918460 0.635566 Ca\n0.560004 0.234883 0.120009 Ca\n0.724037 0.253698 0.448073 Ca\n0.637204 0.172746 0.274408 Ca\n0.323933 0.241798 0.647866 Ca\n0.853153 0.566956 0.706306 Ca\n0.543465 0.670486 0.086929 Ca\n0.000000 0.555241 0.000000 Ca\n0.617333 0.594302 0.234665 Ca\n0.917109 0.530224 0.834219 Ca\n0.262192 0.258413 0.524384 Ca\n0.275963 0.805625 0.551927 Ca\n0.903345 0.989621 0.806689 Ca\n0.362796 0.898339 0.725592 Ca\n0.456535 0.583557 0.913071 Ca\n0.676067 0.593932 0.352134 Ca\n0.439996 0.114874 0.879991 Ca\n0.146847 0.860651 0.293695 Ca\n0.096655 0.182932 0.193311 Ca\n0.793980 0.468287 0.587960 Ca\n0.382667 0.359637 0.765335 Ca\n0.500000 0.238900 0.000000 Ca\n0.737808 0.734030 0.475616 Ca\n0.970092 0.929889 0.940184 Ca\n0.082891 0.696005 0.165781 Ca\n0.206020 0.880327 0.412040 Ca\n0.182217 0.282894 0.364434 Ca\n0.029908 0.989706 0.059816 Ca\n0.680182 0.004662 0.360364 Ga\n0.139359 0.448363 0.278718 Ga\n0.772969 0.065024 0.545939 Ga\n0.956496 0.313303 0.912992 Ga\n0.319818 0.644299 0.639636 Ga\n0.860641 0.169644 0.721282 Ga\n0.043504 0.400312 0.087008 Ga\n0.590879 0.931292 0.181757 Ga\n0.409121 0.749535 0.818243 Ga\n0.227031 0.519085 0.454061 Ga\n0.500000 0.832067 0.000000 Ga\n",
"nsites": 39,
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"elements": [
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],
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"density": 2.5855165288234203,
"density_atomic": 0.03214395963295507,
"volume": 1213.2917178011849,
"volume_molar": 18.734906429592137,
"formula_full": "Ca28 Ga11",
"formula_reduced": "Ca28Ga11",
"formula_anonymous": "A11B28",
"energy": -100.21285433,
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"updated_at": "2021-11-28T01:34:48.944000Z",
"spacegroup": 44
},
{
"id": "mp-705522",
"created_at": "2022-09-04T14:45:29.925708Z",
"structure_string": "Sr28 In11\n1.0\n5.835196 0.000000 -0.504516\n-0.087467 8.246332 -1.011635\n-0.000200 -0.015320 33.994674\nSr In\n28 11\ndirect\n0.823681 0.654163 0.647362 Sr\n0.237567 0.984552 0.475135 Sr\n0.224443 0.438837 0.448886 Sr\n0.863169 0.071693 0.726338 Sr\n0.136831 0.345355 0.273662 Sr\n0.595977 0.255275 0.191955 Sr\n0.353430 0.384284 0.706860 Sr\n0.293718 0.361337 0.587436 Sr\n0.762433 0.509417 0.524865 Sr\n0.956346 0.578125 0.912692 Sr\n0.775557 0.989951 0.551114 Sr\n0.583103 0.717191 0.166206 Sr\n0.706282 0.773901 0.412564 Sr\n0.682015 0.329684 0.364029 Sr\n0.940288 0.014234 0.880576 Sr\n0.317985 0.965655 0.635971 Sr\n0.117062 0.888572 0.234125 Sr\n0.059712 0.133658 0.119424 Sr\n0.500000 0.685962 0.000000 Sr\n1.000000 0.002565 0.000000 Sr\n0.043654 0.665433 0.087308 Sr\n0.469878 0.258586 0.939756 Sr\n0.530122 0.318830 0.060243 Sr\n0.176319 0.006801 0.352638 Sr\n0.646570 0.677424 0.293140 Sr\n0.882938 0.654447 0.765875 Sr\n0.404023 0.063321 0.808045 Sr\n0.416897 0.550985 0.833794 Sr\n0.090833 0.498926 0.181666 In\n1.000000 0.410439 0.000000 In\n0.273185 0.724389 0.546370 In\n0.360896 0.796076 0.721792 In\n0.639104 0.074284 0.278208 In\n0.909167 0.317260 0.818334 In\n0.726815 0.178019 0.453630 In\n0.180108 0.603860 0.360216 In\n0.543234 0.935215 0.086467 In\n0.456766 0.848748 0.913533 In\n0.819892 0.243644 0.639784 In\n",
"nsites": 39,
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"elements": [
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],
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"volume": 1635.696533991016,
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"formula_full": "Sr28 In11",
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"energy": -88.76531779000001,
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"updated_at": "2021-11-28T01:36:59.155000Z",
"spacegroup": 44
},
{
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{
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"structure_string": "Pd68 Se22\n1.0\n5.610715 0.000000 0.000000\n0.000000 12.108240 -2.037554\n0.000000 -0.046926 21.827572\nPd Se\n68 22\ndirect\n0.571894 0.060314 0.449617 Pd\n0.889306 0.592216 0.478585 Pd\n0.389306 0.907784 0.021415 Pd\n0.579610 0.219347 0.743140 Pd\n0.890541 0.451845 0.174559 Pd\n0.086988 0.726318 0.370710 Pd\n0.702431 0.748978 0.584624 Pd\n0.351991 0.586548 0.713848 Pd\n0.797569 0.248978 0.084624 Pd\n0.071894 0.439686 0.050383 Pd\n0.814419 0.028023 0.104239 Pd\n0.297569 0.251022 0.415376 Pd\n0.926041 0.157271 0.855479 Pd\n0.220997 0.175590 0.533147 Pd\n0.624628 0.315308 0.521618 Pd\n0.079610 0.280653 0.756860 Pd\n0.408882 0.376357 0.165499 Pd\n0.647109 0.192134 0.207819 Pd\n0.648009 0.413452 0.286152 Pd\n0.920390 0.719347 0.243140 Pd\n0.591118 0.623643 0.834501 Pd\n0.375372 0.684692 0.478382 Pd\n0.609459 0.951845 0.674559 Pd\n0.586988 0.773682 0.129290 Pd\n0.110694 0.407784 0.521415 Pd\n0.851991 0.913452 0.786152 Pd\n0.148009 0.086548 0.213848 Pd\n0.091118 0.876357 0.665499 Pd\n0.573959 0.657271 0.355479 Pd\n0.295347 0.035099 0.774935 Pd\n0.814604 0.362935 0.404641 Pd\n0.579497 0.503326 0.066209 Pd\n0.875372 0.815308 0.021618 Pd\n0.202431 0.751022 0.915376 Pd\n0.748178 0.391313 0.844384 Pd\n0.920503 0.003326 0.566209 Pd\n0.204653 0.535099 0.274935 Pd\n0.390541 0.048155 0.325441 Pd\n0.314605 0.137065 0.095359 Pd\n0.352891 0.807866 0.792181 Pd\n0.913012 0.273682 0.629290 Pd\n0.185395 0.637065 0.595360 Pd\n0.704653 0.964901 0.225065 Pd\n0.248178 0.108687 0.655616 Pd\n0.426041 0.342729 0.644521 Pd\n0.428106 0.939686 0.550383 Pd\n0.314419 0.471977 0.395761 Pd\n0.751822 0.891313 0.344384 Pd\n0.928106 0.560314 0.949617 Pd\n0.147109 0.307866 0.292181 Pd\n0.079497 0.996674 0.433791 Pd\n0.109459 0.548155 0.825441 Pd\n0.795347 0.464901 0.725065 Pd\n0.779003 0.824410 0.466853 Pd\n0.852891 0.692134 0.707819 Pd\n0.413012 0.226318 0.870710 Pd\n0.073959 0.842729 0.144521 Pd\n0.685581 0.528023 0.604239 Pd\n0.251822 0.608687 0.155616 Pd\n0.124628 0.184692 0.978382 Pd\n0.685396 0.862935 0.904640 Pd\n0.420390 0.780653 0.256860 Pd\n0.420503 0.496674 0.933791 Pd\n0.610694 0.092216 0.978585 Pd\n0.279003 0.675590 0.033147 Pd\n0.908882 0.123643 0.334501 Pd\n0.720997 0.324410 0.966853 Pd\n0.185581 0.971977 0.895761 Pd\n0.588745 0.140040 0.588976 Se\n0.411255 0.859960 0.411024 Se\n0.049772 0.264426 0.178592 Se\n0.549772 0.235574 0.321408 Se\n0.911255 0.640040 0.088976 Se\n0.422212 0.963542 0.138776 Se\n0.913162 0.189051 0.454909 Se\n0.077788 0.463542 0.638776 Se\n0.088745 0.359960 0.911024 Se\n0.500000 0.500000 0.500000 Se\n0.584727 0.585665 0.227008 Se\n0.577788 0.036458 0.861224 Se\n0.586838 0.689051 0.954909 Se\n0.950228 0.735574 0.821408 Se\n0.084727 0.914335 0.272992 Se\n0.086838 0.810949 0.545091 Se\n0.450228 0.764426 0.678592 Se\n0.922212 0.536458 0.361224 Se\n0.413162 0.310949 0.045091 Se\n0.000000 0.000000 0.000000 Se\n0.915273 0.085665 0.727008 Se\n0.415273 0.414335 0.772992 Se\n",
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{
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"structure_string": "Ga41 N11 O45\n1.0\n2.977009 5.144450 0.000000\n-2.977009 5.144450 0.000000\n0.000000 3.448077 34.036785\nGa N O\n41 11 45\ndirect\n0.164996 0.164996 0.018252 Ga\n0.505873 0.505873 0.000186 Ga\n0.139548 0.653287 0.074807 Ga\n0.450679 0.450679 0.164033 Ga\n0.647834 0.647834 0.074216 Ga\n0.423482 0.937700 0.215730 Ga\n0.726122 0.726122 0.300480 Ga\n0.816382 0.816382 0.149155 Ga\n0.653287 0.139548 0.074807 Ga\n0.708495 0.222914 0.356531 Ga\n0.123603 0.123603 0.127143 Ga\n0.020463 0.020463 0.445915 Ga\n0.057359 0.057359 0.279413 Ga\n0.937700 0.423482 0.215730 Ga\n0.517020 0.985637 0.498898 Ga\n0.213467 0.213467 0.354800 Ga\n0.402208 0.402208 0.264792 Ga\n0.359107 0.359107 0.426236 Ga\n0.985637 0.517020 0.498898 Ga\n0.307852 0.307852 0.587871 Ga\n0.222914 0.708495 0.356531 Ga\n0.505383 0.505383 0.498326 Ga\n0.803276 0.272049 0.642164 Ga\n0.272049 0.803276 0.642164 Ga\n0.683268 0.683268 0.411072 Ga\n0.593753 0.593753 0.731070 Ga\n0.647133 0.647133 0.569601 Ga\n0.791388 0.791388 0.641704 Ga\n0.970532 0.970532 0.555337 Ga\n0.557736 0.089086 0.785357 Ga\n0.879396 0.879396 0.874074 Ga\n0.933052 0.933052 0.712776 Ga\n0.077123 0.077123 0.784861 Ga\n0.844350 0.374259 0.928692 Ga\n0.256642 0.256642 0.698569 Ga\n0.218609 0.218609 0.855964 Ga\n0.089086 0.557736 0.785357 Ga\n0.362545 0.362545 0.928220 Ga\n0.542243 0.542243 0.841942 Ga\n0.374259 0.844350 0.928692 Ga\n0.830037 0.830037 0.982940 Ga\n0.955921 0.955921 0.106031 N\n0.231331 0.231331 0.249938 N\n0.517501 0.517501 0.390765 N\n0.674429 0.674429 0.467153 N\n0.807081 0.807081 0.534482 N\n0.960391 0.960391 0.611026 N\n0.093295 0.093295 0.677790 N\n0.246162 0.246162 0.754264 N\n0.379019 0.379019 0.821032 N\n0.531801 0.531801 0.897721 N\n0.664810 0.664810 0.964312 N\n0.337415 0.337415 0.036444 O\n0.470905 0.470905 0.102997 O\n0.806260 0.331426 0.036667 O\n0.331426 0.806260 0.036667 O\n0.626263 0.626263 0.178260 O\n0.962503 0.477060 0.103318 O\n0.477060 0.962503 0.103318 O\n0.743480 0.743480 0.247080 O\n0.820085 0.820085 0.039072 O\n0.103813 0.594063 0.177883 O\n0.594063 0.103813 0.177883 O\n0.901366 0.901366 0.323461 O\n0.263390 0.752450 0.251501 O\n0.752450 0.263390 0.251501 O\n0.035244 0.035244 0.390015 O\n0.115677 0.115677 0.180350 O\n0.373659 0.899468 0.323979 O\n0.899468 0.373659 0.323979 O\n0.191807 0.191807 0.465025 O\n0.520170 0.048742 0.391390 O\n0.048742 0.520170 0.391390 O\n0.324261 0.324261 0.531173 O\n0.661808 0.186642 0.464683 O\n0.385936 0.385936 0.324601 O\n0.186642 0.661808 0.464683 O\n0.809511 0.332424 0.535284 O\n0.478126 0.478126 0.607939 O\n0.332424 0.809511 0.535284 O\n0.610369 0.610369 0.674169 O\n0.949840 0.472181 0.607606 O\n0.472181 0.949840 0.607606 O\n0.763871 0.763871 0.751077 O\n0.095607 0.618178 0.678589 O\n0.618178 0.095607 0.678589 O\n0.896053 0.896053 0.817199 O\n0.235865 0.757743 0.750751 O\n0.757743 0.235865 0.750751 O\n0.049424 0.049424 0.894137 O\n0.381367 0.903594 0.821790 O\n0.903594 0.381367 0.821790 O\n0.182405 0.182405 0.960344 O\n0.521990 0.043186 0.893894 O\n0.043186 0.521990 0.893894 O\n0.669171 0.189000 0.964935 O\n0.189000 0.669171 0.964935 O\n",
"nsites": 97,
"nelements": 3,
"elements": [
"Ga",
"N",
"O"
],
"chemical_system": "Ga-N-O",
"density": 5.945294340786573,
"density_atomic": 0.09304094420292801,
"volume": 1042.551758593905,
"volume_molar": 6.472570556534058,
"formula_full": "Ga41 N11 O45",
"formula_reduced": "Ga41N11O45",
"formula_anonymous": "A11B41C45",
"energy": -615.3865982799999,
"energy_per_atom": -6.34419173484536,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -580.50059828,
"band_gap": 0.0292000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2044496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.302000Z",
"spacegroup": 8
},
{
"id": "mp-28294",
"created_at": "2022-09-04T14:48:13.776021Z",
"structure_string": "Sb22 F86\n1.0\n9.289073 0.000000 0.000000\n0.000000 11.772744 0.000000\n0.000000 4.805472 16.262699\nSb F\n22 86\ndirect\n0.328296 0.070385 0.732877 Sb\n0.828296 0.929615 0.767123 Sb\n0.671704 0.929615 0.267123 Sb\n0.171704 0.070385 0.232877 Sb\n0.234023 0.339446 0.847618 Sb\n0.734023 0.660554 0.652382 Sb\n0.765977 0.660554 0.152382 Sb\n0.265977 0.339446 0.347618 Sb\n0.485405 0.843487 0.960964 Sb\n0.985405 0.156513 0.539036 Sb\n0.514595 0.156513 0.039036 Sb\n0.014595 0.843487 0.460964 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.248378 0.725170 0.751622 Sb\n0.748378 0.274830 0.748378 Sb\n0.751622 0.274830 0.248378 Sb\n0.251622 0.725170 0.251622 Sb\n0.738757 0.562549 0.923362 Sb\n0.238757 0.437451 0.576638 Sb\n0.261243 0.437451 0.076638 Sb\n0.761243 0.562549 0.423362 Sb\n0.132300 0.028478 0.768843 F\n0.632300 0.971522 0.731157 F\n0.867700 0.971522 0.231157 F\n0.367700 0.028478 0.268843 F\n0.390846 0.975247 0.849650 F\n0.890846 0.024753 0.650350 F\n0.609154 0.024753 0.150350 F\n0.109154 0.975247 0.349650 F\n0.281979 0.208424 0.792768 F\n0.781979 0.791576 0.707232 F\n0.718021 0.791576 0.207232 F\n0.218021 0.208424 0.292768 F\n0.417140 0.409635 0.814450 F\n0.917140 0.590365 0.685550 F\n0.582860 0.590365 0.185550 F\n0.082860 0.409635 0.314450 F\n0.641994 0.776469 0.056096 F\n0.141994 0.223531 0.443904 F\n0.358006 0.223531 0.943904 F\n0.858006 0.776469 0.556096 F\n0.157066 0.097356 0.601916 F\n0.657066 0.902644 0.898084 F\n0.842934 0.902644 0.398084 F\n0.342934 0.097356 0.101916 F\n0.500000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.959208 0.928520 0.913957 F\n0.459208 0.071480 0.586043 F\n0.040792 0.071480 0.086043 F\n0.540792 0.928520 0.413957 F\n0.805786 0.057000 0.996856 F\n0.305786 0.943000 0.503144 F\n0.194214 0.943000 0.003144 F\n0.694214 0.057000 0.496856 F\n0.056598 0.146259 0.920882 F\n0.556598 0.853741 0.579118 F\n0.943402 0.853741 0.079118 F\n0.443402 0.146259 0.420882 F\n0.324726 0.889551 0.710625 F\n0.824726 0.110449 0.789375 F\n0.675274 0.110449 0.289375 F\n0.175274 0.889551 0.210625 F\n0.174207 0.568070 0.798180 F\n0.674207 0.431930 0.701820 F\n0.825793 0.431930 0.201820 F\n0.325793 0.568070 0.298180 F\n0.294405 0.736353 0.859440 F\n0.794405 0.263647 0.640560 F\n0.705595 0.263647 0.140560 F\n0.205595 0.736353 0.359440 F\n0.437635 0.671298 0.738822 F\n0.937635 0.328702 0.761178 F\n0.562365 0.328702 0.261178 F\n0.062365 0.671298 0.238822 F\n0.202673 0.730111 0.641453 F\n0.702673 0.269889 0.858547 F\n0.797327 0.269889 0.358547 F\n0.297327 0.730111 0.141453 F\n0.563783 0.206455 0.740397 F\n0.063783 0.793545 0.759603 F\n0.436217 0.793545 0.259603 F\n0.936217 0.206455 0.240397 F\n0.237674 0.434840 0.963036 F\n0.737674 0.565160 0.536964 F\n0.762326 0.565160 0.036964 F\n0.262326 0.434840 0.463036 F\n0.607145 0.434899 0.957294 F\n0.107145 0.565101 0.542706 F\n0.392855 0.565101 0.042706 F\n0.892855 0.434899 0.457294 F\n0.578951 0.675023 0.916440 F\n0.078951 0.324977 0.583560 F\n0.421049 0.324977 0.083560 F\n0.921049 0.675023 0.416440 F\n0.204003 0.428251 0.690868 F\n0.704003 0.571749 0.809132 F\n0.795997 0.571749 0.309132 F\n0.295997 0.428251 0.190868 F\n0.859213 0.699466 0.888868 F\n0.359213 0.300534 0.611132 F\n0.140787 0.300534 0.111132 F\n0.640787 0.699466 0.388868 F\n0.897523 0.459256 0.930846 F\n0.397523 0.540744 0.569154 F\n0.102477 0.540744 0.069154 F\n0.602477 0.459256 0.430846 F\n",
"nsites": 108,
"nelements": 2,
"elements": [
"Sb",
"F"
],
"chemical_system": "F-Sb",
"density": 4.026649529690894,
"density_atomic": 0.060726892122806846,
"volume": 1778.4542601257058,
"volume_molar": 9.916761008980236,
"formula_full": "Sb22 F86",
"formula_reduced": "Sb11F43",
"formula_anonymous": "A11B43",
"energy": -542.86706766,
"energy_per_atom": -5.0265469227777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.13506766,
"band_gap": 3.3708,
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"is_magnetic": false,
"total_magnetization": 0.0050403,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.017000Z",
"spacegroup": 14
}
]
}