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{
"id": "mp-530742",
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"structure_string": "Zn8 Co16 O32\n1.0\n5.140352 0.000000 2.967784\n1.713450 4.846370 2.967784\n-0.038173 -0.026992 23.808389\nZn Co O\n8 16 32\ndirect\n0.002526 0.002526 0.998105 Zn\n0.004016 0.004016 0.246988 Zn\n0.998735 0.998735 0.500949 Zn\n0.628218 0.628218 0.028837 Zn\n0.249988 0.249988 0.562509 Zn\n0.621220 0.621220 0.284085 Zn\n0.250683 0.250683 0.811988 Zn\n0.000406 0.000406 0.749696 Zn\n0.246028 0.246028 0.065479 Co\n0.124618 0.625239 0.156226 Co\n0.248343 0.248343 0.313743 Co\n0.625239 0.124618 0.156226 Co\n0.625239 0.625239 0.156226 Co\n0.121663 0.623455 0.407857 Co\n0.623455 0.121663 0.407857 Co\n0.623455 0.623455 0.407857 Co\n0.126390 0.625681 0.655562 Co\n0.625681 0.126390 0.655562 Co\n0.623132 0.623132 0.532651 Co\n0.625681 0.625681 0.655562 Co\n0.125744 0.626439 0.905344 Co\n0.626439 0.125744 0.905344 Co\n0.626384 0.626384 0.780212 Co\n0.626439 0.626439 0.905344 Co\n0.378623 0.378623 0.101848 O\n0.382977 0.382977 0.212767 O\n0.378623 0.835360 0.101848 O\n0.835360 0.378623 0.101848 O\n0.370061 0.370061 0.352968 O\n0.416982 0.869966 0.210771 O\n0.383277 0.383277 0.462542 O\n0.370061 0.848008 0.352968 O\n0.869966 0.416982 0.210771 O\n0.866565 0.866565 0.100076 O\n0.848008 0.370061 0.352968 O\n0.869966 0.869966 0.210771 O\n0.390470 0.390470 0.594679 O\n0.410602 0.854604 0.470048 O\n0.385435 0.385435 0.710924 O\n0.390470 0.840343 0.594679 O\n0.854604 0.410602 0.470048 O\n0.866719 0.866719 0.349961 O\n0.854604 0.854604 0.470048 O\n0.840343 0.390470 0.594679 O\n0.387848 0.387848 0.844912 O\n0.405269 0.868308 0.714529 O\n0.381850 0.381850 0.963612 O\n0.865133 0.865133 0.601150 O\n0.387848 0.844657 0.844912 O\n0.868308 0.405269 0.714529 O\n0.844657 0.387848 0.844912 O\n0.868308 0.868308 0.714529 O\n0.406235 0.876966 0.959958 O\n0.876966 0.406235 0.959958 O\n0.867170 0.867170 0.849623 O\n0.876966 0.876966 0.959958 O\n",
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{
"id": "mp-752396",
"created_at": "2022-09-04T14:42:48.561291Z",
"structure_string": "Ca8 Hf4 O16\n1.0\n5.693387 0.000000 0.000000\n0.000000 5.763446 0.000000\n0.000000 0.000000 12.025417\nCa Hf O\n8 4 16\ndirect\n0.018010 0.048345 0.345870 Ca\n0.018010 0.451655 0.845870 Ca\n0.481990 0.548345 0.345870 Ca\n0.481990 0.951655 0.845870 Ca\n0.518010 0.048345 0.154130 Ca\n0.518010 0.451655 0.654130 Ca\n0.981990 0.548345 0.154130 Ca\n0.981990 0.951655 0.654130 Ca\n0.000000 0.000000 0.000000 Hf\n0.000000 0.500000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.084556 0.461422 0.332179 O\n0.084556 0.038578 0.832179 O\n0.192501 0.306456 0.028761 O\n0.192501 0.193544 0.528761 O\n0.307499 0.806456 0.028761 O\n0.307499 0.693544 0.528761 O\n0.415444 0.538578 0.832179 O\n0.415444 0.961422 0.332179 O\n0.584556 0.038578 0.667821 O\n0.584556 0.461422 0.167821 O\n0.692501 0.306456 0.471239 O\n0.692501 0.193544 0.971239 O\n0.807499 0.806456 0.471239 O\n0.807499 0.693544 0.971239 O\n0.915444 0.961422 0.167821 O\n0.915444 0.538578 0.667821 O\n",
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"elements": [
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{
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"structure_string": "Zr2 Co4\n1.0\n0.000000 3.454472 3.454472\n3.454472 0.000000 3.454472\n3.454472 3.454472 0.000000\nZr Co\n2 4\ndirect\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Zr\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n",
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"formula_full": "Zr2 Co4",
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{
"id": "mp-1025895",
"created_at": "2022-09-04T14:42:48.573298Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n1.675089 -2.901340 0.000000\n1.675089 2.901340 0.000000\n0.000000 0.000000 32.048710\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.333333 0.666667 0.519993 Te\n0.333333 0.666667 0.638874 Te\n0.000000 0.000000 0.113170 Mo\n0.000000 0.000000 0.579398 W\n0.333333 0.666667 0.348301 W\n0.333333 0.666667 0.061238 Se\n0.333333 0.666667 0.165199 Se\n0.000000 0.000000 0.395831 S\n0.000000 0.000000 0.300838 S\n",
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"volume": 311.5136354975503,
"volume_molar": 20.844210684728672,
"formula_full": "Te2 Mo1 W2 Se2 S2",
"formula_reduced": "Te2MoW2(SeS)2",
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{
"id": "mp-1076048",
"created_at": "2022-09-04T14:42:48.573779Z",
"structure_string": "Na4 V4 O10\n1.0\n0.000126 -0.000107 5.404707\n5.635817 0.000057 0.000131\n2.818046 7.231389 2.702275\nNa V O\n4 4 10\ndirect\n0.390117 0.922220 0.214674 Na\n0.604757 0.077744 0.785323 Na\n0.890143 0.363084 0.214677 Na\n0.104876 0.636994 0.785301 Na\n0.706336 0.679033 0.499918 V\n0.206267 0.320921 0.500074 V\n0.493273 0.500018 0.999983 V\n0.993038 0.999975 0.000000 V\n0.362799 0.618191 0.500039 O\n0.862854 0.381734 0.499972 O\n0.293082 0.263474 0.975656 O\n0.268417 0.736845 0.024367 O\n0.792925 0.261009 0.975667 O\n0.768260 0.738724 0.024361 O\n0.881882 0.917875 0.281744 O\n0.163557 0.082123 0.718268 O\n0.381583 0.299907 0.282293 O\n0.663838 0.700128 0.717683 O\n",
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"elements": [
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"formula_full": "Na4 V4 O10",
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{
"id": "mp-715474",
"created_at": "2022-09-04T14:42:48.579811Z",
"structure_string": "Mo4 O12\n1.0\n5.203673 0.000000 0.000000\n0.000000 5.320895 0.000000\n0.000000 2.566727 8.823812\nMo O\n4 12\ndirect\n0.263845 0.018184 0.041953 Mo\n0.736155 0.518184 0.041953 Mo\n0.768398 0.293914 0.527064 Mo\n0.231602 0.793914 0.527064 Mo\n0.469986 0.059794 0.519177 O\n0.530014 0.559794 0.519177 O\n0.671533 0.427749 0.232535 O\n0.328467 0.927749 0.232535 O\n0.041577 0.528208 0.452643 O\n0.958423 0.028208 0.452643 O\n0.842730 0.191397 0.715558 O\n0.157270 0.691397 0.715558 O\n0.504108 0.281647 0.965735 O\n0.495892 0.781647 0.965735 O\n0.992060 0.250307 0.024534 O\n0.007940 0.750307 0.024534 O\n",
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"density": 3.9132196286637324,
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"formula_full": "Mo4 O12",
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{
"id": "mp-1179014",
"created_at": "2022-09-04T14:42:48.587044Z",
"structure_string": "Sr1 V1 Cu3 Se4\n1.0\n6.070482 0.000000 0.000000\n0.000000 6.070482 0.000000\n0.000000 0.000000 6.070482\nSr V Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.225893 0.225893 0.225893 Se\n0.774107 0.774107 0.225893 Se\n0.225893 0.774107 0.774107 Se\n0.774107 0.225893 0.774107 Se\n",
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"formula_full": "Sr1 V1 Cu3 Se4",
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{
"id": "mp-753658",
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"structure_string": "Al1 Cr1 O4\n1.0\n3.120745 -3.195749 0.000000\n3.120745 3.195749 0.000000\n0.000000 0.000000 2.903429\nAl Cr O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Cr\n0.302456 0.697544 0.000000 O\n0.802632 0.802632 0.500000 O\n0.697544 0.302456 0.000000 O\n0.197368 0.197368 0.500000 O\n",
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{
"id": "mp-770490",
"created_at": "2022-09-04T14:42:48.602593Z",
"structure_string": "Li4 Cr8 S12 O48\n1.0\n8.745963 0.000000 0.000000\n0.000000 8.420756 0.000000\n0.000000 8.305670 12.423188\nLi Cr S O\n4 8 12 48\ndirect\n0.718274 0.618002 0.184428 Li\n0.218274 0.381998 0.315572 Li\n0.781726 0.618002 0.684428 Li\n0.281726 0.381998 0.815572 Li\n0.963978 0.138703 0.614192 Cr\n0.537160 0.355776 0.393081 Cr\n0.463978 0.861297 0.885808 Cr\n0.037160 0.644224 0.106919 Cr\n0.962840 0.355776 0.893081 Cr\n0.536022 0.138703 0.114192 Cr\n0.462840 0.644224 0.606919 Cr\n0.036022 0.861297 0.385808 Cr\n0.244792 0.469961 0.492920 S\n0.119759 0.052626 0.844302 S\n0.392141 0.752273 0.142406 S\n0.892141 0.247727 0.357594 S\n0.619759 0.947374 0.655698 S\n0.744792 0.530039 0.007080 S\n0.255208 0.469961 0.992920 S\n0.380241 0.052626 0.344302 S\n0.107859 0.752273 0.642406 S\n0.607859 0.247727 0.857594 S\n0.880241 0.947374 0.155698 S\n0.755208 0.530039 0.507080 S\n0.637614 0.512084 0.443781 O\n0.619334 0.053896 0.877821 O\n0.909276 0.751643 0.179867 O\n0.815614 0.339216 0.595667 O\n0.122728 0.344662 0.567899 O\n0.288319 0.052485 0.823594 O\n0.082713 0.906491 0.955308 O\n0.509514 0.636219 0.223844 O\n0.311155 0.382083 0.438262 O\n0.241282 0.654433 0.182501 O\n0.433600 0.764541 0.042110 O\n0.024325 0.025519 0.771250 O\n0.524325 0.974481 0.728750 O\n0.933600 0.235459 0.457890 O\n0.741282 0.345567 0.317499 O\n0.811155 0.617917 0.061738 O\n0.582713 0.093509 0.544692 O\n0.009514 0.363781 0.276156 O\n0.788319 0.947515 0.676406 O\n0.622728 0.655338 0.932101 O\n0.315614 0.660784 0.904333 O\n0.119334 0.946104 0.622179 O\n0.409276 0.248357 0.320133 O\n0.137614 0.487916 0.056219 O\n0.862386 0.512084 0.943781 O\n0.590724 0.751643 0.679867 O\n0.880666 0.053896 0.377821 O\n0.684386 0.339216 0.095667 O\n0.377272 0.344662 0.067899 O\n0.211681 0.052485 0.323594 O\n0.990486 0.636219 0.723844 O\n0.417287 0.906491 0.455308 O\n0.188845 0.382083 0.938262 O\n0.258718 0.654433 0.682501 O\n0.066400 0.764541 0.542110 O\n0.475675 0.025519 0.271250 O\n0.975675 0.974481 0.228750 O\n0.566400 0.235459 0.957890 O\n0.758718 0.345567 0.817499 O\n0.688845 0.617917 0.561738 O\n0.490486 0.363781 0.776156 O\n0.917287 0.093509 0.044692 O\n0.711681 0.947515 0.176406 O\n0.877272 0.655338 0.432101 O\n0.184386 0.660784 0.404333 O\n0.090724 0.248357 0.820133 O\n0.380666 0.946104 0.122179 O\n0.362386 0.487916 0.556219 O\n",
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"formula_full": "Li4 Cr8 S12 O48",
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{
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"structure_string": "Na4 Au4 Se8\n1.0\n8.595048 0.000000 0.000000\n0.000000 6.863241 0.000000\n0.000000 1.880721 6.881114\nNa Au Se\n4 4 8\ndirect\n0.867577 0.013053 0.271034 Na\n0.367577 0.486947 0.728966 Na\n0.132423 0.986947 0.728966 Na\n0.632423 0.513053 0.271034 Na\n0.132225 0.492483 0.215176 Au\n0.632225 0.007517 0.784824 Au\n0.867775 0.507517 0.784824 Au\n0.367775 0.992483 0.215176 Au\n0.425351 0.786356 0.982042 Se\n0.925352 0.713644 0.017958 Se\n0.574649 0.213644 0.017958 Se\n0.074649 0.286356 0.982042 Se\n0.169280 0.750831 0.410860 Se\n0.669280 0.749169 0.589140 Se\n0.830720 0.249169 0.589140 Se\n0.330720 0.250831 0.410860 Se\n",
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"nelements": 3,
"elements": [
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"Au",
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],
"chemical_system": "Au-Na-Se",
"density": 6.183330760682199,
"density_atomic": 0.03941700969034208,
"volume": 405.91612924712314,
"volume_molar": 15.278025419253302,
"formula_full": "Na4 Au4 Se8",
"formula_reduced": "NaAuSe2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:49.951000Z",
"spacegroup": 14
},
{
"id": "mp-1206989",
"created_at": "2022-09-04T14:42:48.612894Z",
"structure_string": "Tb1 Bi1 Pt1\n1.0\n0.000000 3.381159 3.381159\n3.381159 0.000000 3.381159\n3.381159 3.381159 0.000000\nTb Bi Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250000 Pt\n",
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],
"chemical_system": "Bi-Pt-Tb",
"density": 12.092686877099048,
"density_atomic": 0.03880560662018891,
"volume": 77.30841652245239,
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"formula_full": "Tb1 Bi1 Pt1",
"formula_reduced": "TbBiPt",
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"updated_at": "2021-11-28T01:35:49.447000Z",
"spacegroup": 216
},
{
"id": "mp-1193917",
"created_at": "2022-09-04T14:42:48.582322Z",
"structure_string": "Sr4 Tb8 Se16\n1.0\n0.000000 -4.162655 0.000000\n-12.748506 0.000000 0.000000\n0.000000 0.000000 -15.024066\nSr Tb Se\n4 8 16\ndirect\n0.750000 0.739004 0.168280 Sr\n0.750000 0.239004 0.331720 Sr\n0.250000 0.260996 0.831720 Sr\n0.250000 0.760996 0.668280 Sr\n0.750000 0.058998 0.111022 Tb\n0.750000 0.558998 0.388978 Tb\n0.250000 0.941002 0.888978 Tb\n0.250000 0.441002 0.611022 Tb\n0.750000 0.087016 0.596051 Tb\n0.750000 0.587016 0.903949 Tb\n0.250000 0.912984 0.403950 Tb\n0.250000 0.412984 0.096050 Tb\n0.750000 0.298103 0.673180 Se\n0.750000 0.798103 0.826820 Se\n0.250000 0.701897 0.326820 Se\n0.250000 0.201897 0.173180 Se\n0.750000 0.371898 0.965845 Se\n0.750000 0.871898 0.534155 Se\n0.250000 0.628102 0.034155 Se\n0.250000 0.128102 0.465845 Se\n0.750000 0.466574 0.215198 Se\n0.750000 0.966574 0.284802 Se\n0.250000 0.533426 0.784802 Se\n0.250000 0.033426 0.715198 Se\n0.750000 0.092083 0.923215 Se\n0.750000 0.592083 0.576785 Se\n0.250000 0.907917 0.076785 Se\n0.250000 0.407917 0.423215 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Tb",
"Se"
],
"chemical_system": "Se-Sr-Tb",
"density": 6.009166947459493,
"density_atomic": 0.035118894609926746,
"volume": 797.2916092890205,
"volume_molar": 17.147865349662162,
"formula_full": "Sr4 Tb8 Se16",
"formula_reduced": "Sr(TbSe2)2",
"formula_anonymous": "AB2C4",
"energy": -161.83940293,
"energy_per_atom": -5.779978676071429,
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"band_gap": 1.4432,
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"updated_at": "2021-11-28T01:35:50.171000Z",
"spacegroup": 62
}
]
}