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{
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"results": [
{
"id": "mp-1111585",
"created_at": "2022-09-04T14:39:32.615814Z",
"structure_string": "K2 Tl1 Au1 Br6\n1.0\n0.000000 5.606138 5.606138\n5.606138 0.000000 5.606138\n5.606138 5.606138 0.000000\nK Tl Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Au\n0.742522 0.257478 0.257478 Br\n0.257478 0.257478 0.742522 Br\n0.257478 0.742522 0.742522 Br\n0.257478 0.742522 0.257478 Br\n0.742522 0.257478 0.742522 Br\n0.742522 0.742522 0.257478 Br\n",
"nsites": 10,
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"formula_full": "K2 Tl1 Au1 Br6",
"formula_reduced": "K2TlAuBr6",
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"spacegroup": 225
},
{
"id": "mp-1022600",
"created_at": "2022-09-04T14:39:32.617786Z",
"structure_string": "Mg12 Zn2 Mo2\n1.0\n4.846976 0.000000 0.000000\n0.000000 6.035917 0.000000\n0.000000 0.000000 10.680137\nMg Zn Mo\n12 2 2\ndirect\n0.500000 0.252360 0.418853 Mg\n0.500000 0.747640 0.418853 Mg\n0.000000 0.741240 0.087460 Mg\n0.000000 0.258760 0.087460 Mg\n0.000000 0.000000 0.328162 Mg\n0.000000 0.500000 0.323752 Mg\n0.500000 0.752360 0.918853 Mg\n0.500000 0.247640 0.918853 Mg\n0.000000 0.241240 0.587460 Mg\n0.000000 0.758760 0.587460 Mg\n0.000000 0.500000 0.828162 Mg\n0.000000 0.000000 0.823752 Mg\n0.500000 0.000000 0.165822 Zn\n0.500000 0.500000 0.665822 Zn\n0.500000 0.500000 0.169634 Mo\n0.500000 0.000000 0.669634 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Zn",
"Mo"
],
"chemical_system": "Mg-Mo-Zn",
"density": 3.2649735192559954,
"density_atomic": 0.05120696432354293,
"volume": 312.4574989235172,
"volume_molar": 11.760394000218557,
"formula_full": "Mg12 Zn2 Mo2",
"formula_reduced": "Mg6ZnMo",
"formula_anonymous": "ABC6",
"energy": -40.4641465,
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"updated_at": "2021-11-28T01:34:24.276000Z",
"spacegroup": 38
},
{
"id": "mp-773039",
"created_at": "2022-09-04T14:39:32.622675Z",
"structure_string": "Li4 Ti12 Zn6 O32\n1.0\n8.462516 0.000000 0.000000\n0.000000 8.456113 0.000000\n0.000000 0.065525 8.461846\nLi Ti Zn O\n4 12 6 32\ndirect\n0.504428 0.746980 0.498011 Li\n0.375429 0.625654 0.874580 Li\n0.875429 0.374346 0.125420 Li\n0.004428 0.253020 0.501989 Li\n0.866199 0.131118 0.865633 Ti\n0.115487 0.123030 0.141044 Ti\n0.372843 0.111284 0.387613 Ti\n0.872843 0.888716 0.612387 Ti\n0.615487 0.876970 0.858956 Ti\n0.366199 0.868882 0.134367 Ti\n0.137916 0.634891 0.618169 Ti\n0.880736 0.624919 0.370968 Ti\n0.625106 0.619130 0.123629 Ti\n0.125106 0.380870 0.876371 Ti\n0.380736 0.375081 0.629032 Ti\n0.637916 0.365109 0.381831 Ti\n0.499041 0.247795 0.003845 Zn\n0.244924 0.001411 0.753790 Zn\n0.744924 0.998589 0.246210 Zn\n0.999041 0.752205 0.996155 Zn\n0.751253 0.505521 0.747990 Zn\n0.251253 0.494479 0.252010 Zn\n0.606151 0.146317 0.359921 O\n0.361778 0.142102 0.607400 O\n0.110023 0.140716 0.887599 O\n0.145541 0.137290 0.354103 O\n0.893699 0.121784 0.110980 O\n0.361145 0.110530 0.136285 O\n0.645053 0.108403 0.887306 O\n0.887049 0.105517 0.643216 O\n0.387049 0.894483 0.356784 O\n0.145053 0.891597 0.112694 O\n0.861145 0.889470 0.863715 O\n0.393699 0.878216 0.889020 O\n0.645541 0.862710 0.645897 O\n0.610023 0.859284 0.112401 O\n0.861778 0.857898 0.392600 O\n0.106151 0.853683 0.640079 O\n0.388352 0.641812 0.127021 O\n0.628668 0.640201 0.894911 O\n0.888763 0.637172 0.609198 O\n0.861876 0.628458 0.142248 O\n0.105440 0.611737 0.390841 O\n0.640690 0.609313 0.356823 O\n0.355603 0.609195 0.622988 O\n0.121824 0.605807 0.861715 O\n0.621824 0.394193 0.138285 O\n0.855603 0.390805 0.377012 O\n0.140690 0.390687 0.643177 O\n0.605440 0.388263 0.609159 O\n0.361876 0.371542 0.857752 O\n0.388763 0.362828 0.390802 O\n0.128668 0.359799 0.105089 O\n0.888352 0.358188 0.872979 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Zn",
"O"
],
"chemical_system": "Li-O-Ti-Zn",
"density": 4.131544833054987,
"density_atomic": 0.08917813013976401,
"volume": 605.5296283446261,
"volume_molar": 6.75293454859597,
"formula_full": "Li4 Ti12 Zn6 O32",
"formula_reduced": "Li2Ti6Zn3O16",
"formula_anonymous": "A2B3C6D16",
"energy": -431.37108187,
"energy_per_atom": -7.988353367962963,
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"band_gap": 2.5401,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.576000Z",
"spacegroup": 4
},
{
"id": "mp-759703",
"created_at": "2022-09-04T14:39:32.627157Z",
"structure_string": "Li12 Ni11 O28\n1.0\n5.830230 0.000000 0.000000\n1.736075 6.173273 0.000000\n1.402110 0.963118 12.801064\nLi Ni O\n12 11 28\ndirect\n0.360397 0.648934 0.928576 Li\n0.210154 0.291581 0.856994 Li\n0.567399 0.928398 0.792854 Li\n0.936637 0.561380 0.717907 Li\n0.788372 0.214773 0.643353 Li\n0.646480 0.864395 0.572268 Li\n0.999396 0.489391 0.500049 Li\n0.360129 0.152999 0.425688 Li\n0.578548 0.435749 0.285920 Li\n0.429910 0.076985 0.214599 Li\n0.785742 0.701427 0.146639 Li\n0.144548 0.365561 0.066716 Li\n0.995969 0.994082 0.999305 Ni\n0.709835 0.289821 0.857631 Ni\n0.068640 0.929987 0.784728 Ni\n0.431109 0.567996 0.714449 Ni\n0.145075 0.860737 0.571785 Ni\n0.505417 0.497680 0.501213 Ni\n0.856847 0.143790 0.426862 Ni\n0.216058 0.780490 0.357072 Ni\n0.925268 0.074141 0.214632 Ni\n0.284212 0.711325 0.142919 Ni\n0.638122 0.358377 0.070011 Ni\n0.902096 0.297302 0.966424 O\n0.459275 0.328799 0.964078 O\n0.812266 0.983441 0.887514 O\n0.239295 0.964331 0.891507 O\n0.630329 0.584374 0.812414 O\n0.165842 0.623871 0.809494 O\n0.974909 0.234192 0.760847 O\n0.510487 0.273744 0.759087 O\n0.891412 0.892626 0.675270 O\n0.335281 0.873445 0.681499 O\n0.685401 0.536646 0.606679 O\n0.240512 0.557607 0.605306 O\n0.593090 0.195304 0.521720 O\n0.961486 0.836301 0.466853 O\n0.061413 0.153731 0.526264 O\n0.403334 0.804208 0.467625 O\n0.770105 0.440090 0.406584 O\n0.301973 0.488187 0.401811 O\n0.677658 0.114115 0.319517 O\n0.119933 0.083628 0.321739 O\n0.455938 0.751743 0.249114 O\n0.027316 0.769414 0.249221 O\n0.844355 0.366809 0.169635 O\n0.373663 0.409869 0.164995 O\n0.740562 0.049704 0.108907 O\n0.180244 0.016895 0.107953 O\n0.553026 0.655044 0.050261 O\n0.082248 0.701320 0.043035 O\n",
"nsites": 51,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.241723740457722,
"density_atomic": 0.11069370816104755,
"volume": 460.7307935316471,
"volume_molar": 5.44036410022368,
"formula_full": "Li12 Ni11 O28",
"formula_reduced": "Li12Ni11O28",
"formula_anonymous": "A11B12C28",
"energy": -292.61475914,
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"spacegroup": 1
},
{
"id": "mp-571189",
"created_at": "2022-09-04T14:39:32.657650Z",
"structure_string": "Na2 Hf4 Cu2 Se10\n1.0\n1.896889 -6.973858 0.000000\n1.896889 6.973858 0.000000\n0.000000 0.000000 16.291890\nNa Hf Cu Se\n2 4 2 10\ndirect\n0.033850 0.966150 0.250000 Na\n0.966150 0.033850 0.750000 Na\n0.209377 0.790623 0.901561 Hf\n0.790623 0.209377 0.401561 Hf\n0.209377 0.790623 0.598439 Hf\n0.790623 0.209377 0.098439 Hf\n0.322546 0.677454 0.250000 Cu\n0.677454 0.322546 0.750000 Cu\n0.159817 0.840183 0.439304 Se\n0.840183 0.159817 0.939304 Se\n0.291036 0.708964 0.750000 Se\n0.422362 0.577638 0.371848 Se\n0.159817 0.840183 0.060696 Se\n0.577638 0.422362 0.871848 Se\n0.577638 0.422362 0.628152 Se\n0.422362 0.577638 0.128152 Se\n0.840183 0.159817 0.560696 Se\n0.708964 0.291036 0.250000 Se\n",
"nsites": 18,
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"elements": [
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"Hf",
"Cu",
"Se"
],
"chemical_system": "Cu-Hf-Na-Se",
"density": 6.459073784941557,
"density_atomic": 0.04175957038610216,
"volume": 431.0389171530009,
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"formula_full": "Na2 Hf4 Cu2 Se10",
"formula_reduced": "NaHf2CuSe5",
"formula_anonymous": "ABC2D5",
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"updated_at": "2021-11-28T01:34:27.081000Z",
"spacegroup": 63
},
{
"id": "mp-2287",
"created_at": "2022-09-04T14:39:32.661860Z",
"structure_string": "Si4 Rh4\n1.0\n4.602551 0.000000 0.000000\n0.000000 4.621723 0.000000\n0.000000 2.390302 5.094457\nSi Rh\n4 4\ndirect\n0.352924 0.787402 0.942007 Si\n0.852924 0.212598 0.557993 Si\n0.647076 0.212598 0.057993 Si\n0.147076 0.787402 0.442007 Si\n0.356336 0.299768 0.381245 Rh\n0.856336 0.700232 0.118755 Rh\n0.643664 0.700232 0.618755 Rh\n0.143664 0.299768 0.881245 Rh\n",
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"volume": 108.36784153763769,
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"formula_full": "Si4 Rh4",
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"spacegroup": 14
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{
"id": "mp-1105775",
"created_at": "2022-09-04T14:39:32.669480Z",
"structure_string": "Sc8 Os2 Cl8\n1.0\n5.676406 5.745270 0.000000\n-5.676406 5.745270 0.000000\n0.000000 0.077715 6.158719\nSc Os Cl\n8 2 8\ndirect\n0.104026 0.740837 0.983613 Sc\n0.259163 0.895974 0.516387 Sc\n0.895974 0.259163 0.016387 Sc\n0.740837 0.104026 0.483613 Sc\n0.742562 0.897090 0.013167 Sc\n0.102910 0.257438 0.486833 Sc\n0.257438 0.102910 0.986833 Sc\n0.897090 0.742562 0.513167 Sc\n0.009215 0.990785 0.250000 Os\n0.990785 0.009215 0.750000 Os\n0.421746 0.819185 0.897813 Cl\n0.180815 0.578254 0.602187 Cl\n0.578254 0.180815 0.102187 Cl\n0.819185 0.421746 0.397813 Cl\n0.806790 0.581672 0.895292 Cl\n0.418328 0.193210 0.604708 Cl\n0.193210 0.418328 0.104708 Cl\n0.581672 0.806790 0.395292 Cl\n",
"nsites": 18,
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"volume": 401.7022632404931,
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"formula_full": "Sc8 Os2 Cl8",
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"spacegroup": 15
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{
"id": "mp-757394",
"created_at": "2022-09-04T14:39:32.678661Z",
"structure_string": "La2 Ti12 O24\n1.0\n4.493824 6.944297 0.000000\n-4.493824 6.944297 0.000000\n0.000000 6.666232 7.168194\nLa Ti O\n2 12 24\ndirect\n0.231351 0.768649 0.000000 La\n0.768649 0.231351 0.000000 La\n0.980238 0.309622 0.528756 Ti\n0.829177 0.829177 0.821361 Ti\n0.170823 0.170823 0.178639 Ti\n0.502329 0.832089 0.185015 Ti\n0.019762 0.690378 0.471244 Ti\n0.354738 0.354738 0.465788 Ti\n0.309622 0.980238 0.528756 Ti\n0.645262 0.645262 0.534212 Ti\n0.497671 0.167911 0.814985 Ti\n0.167911 0.497671 0.814985 Ti\n0.832089 0.502329 0.185015 Ti\n0.690378 0.019762 0.471244 Ti\n0.153062 0.153062 0.662875 O\n0.861880 0.521855 0.948619 O\n0.149751 0.149751 0.392681 O\n0.850249 0.850249 0.607319 O\n0.182307 0.514949 0.605573 O\n0.138120 0.478145 0.051381 O\n0.478145 0.138120 0.051381 O\n0.879522 0.213091 0.269894 O\n0.213091 0.879522 0.269894 O\n0.545222 0.545222 0.278647 O\n0.478911 0.820976 0.670283 O\n0.820976 0.478911 0.670283 O\n0.846938 0.846938 0.337125 O\n0.179024 0.521089 0.329717 O\n0.786909 0.120478 0.730106 O\n0.120478 0.786909 0.730106 O\n0.454778 0.454778 0.721353 O\n0.521855 0.861880 0.948619 O\n0.194853 0.194853 0.946527 O\n0.485051 0.817693 0.394427 O\n0.817693 0.485051 0.394427 O\n0.514949 0.182307 0.605573 O\n0.805147 0.805147 0.053473 O\n0.521089 0.179024 0.329717 O\n",
"nsites": 38,
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"elements": [
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"volume": 447.387754109519,
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"formula_full": "La2 Ti12 O24",
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"energy": -354.40714346,
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"spacegroup": 12
},
{
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{
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"structure_string": "Nb4 Te8 Se8 I24\n1.0\n11.549937 0.000000 0.000000\n-5.724774 10.897785 0.000000\n-1.575929 -3.364844 15.468185\nNb Te Se I\n4 8 8 24\ndirect\n0.664190 0.415887 0.250223 Nb\n0.529424 0.491557 0.750498 Nb\n0.335810 0.584113 0.749777 Nb\n0.470576 0.508443 0.249502 Nb\n0.455171 0.225485 0.739279 Te\n0.593806 0.152404 0.247970 Te\n0.950955 0.575729 0.253941 Te\n0.817980 0.651591 0.762196 Te\n0.406194 0.847596 0.752030 Te\n0.544829 0.774515 0.260721 Te\n0.182020 0.348409 0.237804 Te\n0.049045 0.424271 0.746059 Te\n0.625303 0.534660 0.133598 Se\n0.508390 0.388757 0.365504 Se\n0.374697 0.465340 0.866402 Se\n0.491610 0.611243 0.634496 Se\n0.453274 0.329916 0.126716 Se\n0.680553 0.593241 0.373189 Se\n0.319447 0.406759 0.626811 Se\n0.546726 0.670084 0.873284 Se\n0.706350 0.867813 0.140143 I\n0.943458 0.218532 0.605186 I\n0.139917 0.199269 0.360517 I\n0.841686 0.380768 0.379673 I\n0.983160 0.704133 0.118281 I\n0.223078 0.687916 0.878634 I\n0.158314 0.619232 0.620327 I\n0.776922 0.312084 0.121366 I\n0.258032 0.076975 0.589892 I\n0.542568 0.924029 0.616810 I\n0.381527 0.996836 0.111005 I\n0.293650 0.132187 0.859857 I\n0.056542 0.781468 0.394814 I\n0.741968 0.923025 0.410108 I\n0.697547 0.444225 0.878660 I\n0.302453 0.555775 0.121340 I\n0.926279 0.847188 0.912726 I\n0.860083 0.800731 0.639483 I\n0.457432 0.075971 0.383190 I\n0.073721 0.152812 0.087274 I\n0.650399 0.395777 0.622899 I\n0.349601 0.604223 0.377101 I\n0.016840 0.295867 0.881719 I\n0.618473 0.003164 0.888995 I\n",
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{
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{
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}