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{
"count": 146323,
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"results": [
{
"id": "mp-685414",
"created_at": "2022-09-04T14:40:55.108462Z",
"structure_string": "Tb22 Cu2 Se32\n1.0\n8.696635 0.000000 0.000000\n0.000000 8.782707 0.000000\n0.000000 0.000000 17.401534\nTb Cu Se\n22 2 32\ndirect\n0.252004 0.001536 0.681387 Tb\n0.624815 0.236671 0.623912 Tb\n0.252345 0.513483 0.561070 Tb\n0.000000 0.123785 0.500000 Tb\n0.864547 0.751336 0.623187 Tb\n0.747655 0.513483 0.438930 Tb\n0.135453 0.751336 0.376813 Tb\n0.997726 0.373768 0.248079 Tb\n0.747996 0.001536 0.318613 Tb\n0.497726 0.626232 0.251921 Tb\n0.375185 0.236671 0.376088 Tb\n0.247996 0.998464 0.181387 Tb\n0.635453 0.248664 0.123187 Tb\n0.500000 0.876215 0.000000 Tb\n0.247655 0.486517 0.061070 Tb\n0.875185 0.763329 0.123912 Tb\n0.752345 0.486517 0.938930 Tb\n0.124815 0.763329 0.876088 Tb\n0.752004 0.998464 0.818613 Tb\n0.002274 0.373768 0.751921 Tb\n0.502274 0.626232 0.748079 Tb\n0.364547 0.248664 0.876813 Tb\n0.500000 0.876127 0.500000 Cu\n0.000000 0.123873 0.000000 Cu\n0.928393 0.071738 0.662216 Se\n0.321664 0.318389 0.715724 Se\n0.315614 0.195216 0.536542 Se\n0.179057 0.681807 0.713702 Se\n0.192917 0.834429 0.532787 Se\n0.567035 0.917893 0.653962 Se\n0.934544 0.433463 0.590840 Se\n0.574223 0.555569 0.591969 Se\n0.425777 0.555569 0.408031 Se\n0.807083 0.834429 0.467213 Se\n0.820943 0.681807 0.286298 Se\n0.684386 0.195216 0.463458 Se\n0.678336 0.318389 0.284276 Se\n0.432965 0.917893 0.346038 Se\n0.065456 0.433463 0.409160 Se\n0.071607 0.071738 0.337784 Se\n0.932965 0.082107 0.153962 Se\n0.320943 0.318193 0.213702 Se\n0.178336 0.681611 0.215724 Se\n0.307083 0.165571 0.032787 Se\n0.184386 0.804784 0.036542 Se\n0.925777 0.444431 0.091969 Se\n0.571607 0.928262 0.162216 Se\n0.565456 0.566537 0.090840 Se\n0.434544 0.566537 0.909160 Se\n0.815614 0.804784 0.963458 Se\n0.821664 0.681611 0.784276 Se\n0.692917 0.165571 0.967213 Se\n0.679057 0.318193 0.786298 Se\n0.428393 0.928262 0.837784 Se\n0.074223 0.444431 0.908031 Se\n0.067035 0.082107 0.846038 Se\n",
"nsites": 56,
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"elements": [
"Tb",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-Tb",
"density": 7.683675669911375,
"density_atomic": 0.042132851739774255,
"volume": 1329.1291162979808,
"volume_molar": 14.29321897600152,
"formula_full": "Tb22 Cu2 Se32",
"formula_reduced": "Tb11CuSe16",
"formula_anonymous": "AB11C16",
"energy": -332.28843919,
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"updated_at": "2021-11-28T01:35:01.879000Z",
"spacegroup": 18
},
{
"id": "mp-1197110",
"created_at": "2022-09-04T14:40:43.878879Z",
"structure_string": "Rb12 H4 S8 O32\n1.0\n5.847836 10.199164 0.000000\n-5.847836 10.199164 0.000000\n0.000000 3.278824 7.953010\nRb H S O\n12 4 8 32\ndirect\n0.768822 0.231178 0.000000 Rb\n0.231178 0.768822 0.000000 Rb\n0.765216 0.765216 0.477616 Rb\n0.234784 0.234784 0.522384 Rb\n0.367405 0.367405 0.889655 Rb\n0.632595 0.632595 0.110345 Rb\n0.141967 0.664262 0.590675 Rb\n0.664262 0.141967 0.590675 Rb\n0.858033 0.335738 0.409325 Rb\n0.335738 0.858033 0.409325 Rb\n0.143675 0.143675 0.070609 Rb\n0.856325 0.856325 0.929391 Rb\n0.786891 0.502321 0.714590 H\n0.502321 0.786891 0.714590 H\n0.213109 0.497679 0.285410 H\n0.497679 0.213109 0.285410 H\n0.943564 0.471748 0.823880 S\n0.471748 0.943564 0.823880 S\n0.056436 0.528252 0.176120 S\n0.528252 0.056436 0.176120 S\n0.957057 0.957057 0.308939 S\n0.042943 0.042943 0.691061 S\n0.559618 0.559618 0.658719 S\n0.440382 0.440382 0.341281 S\n0.888601 0.452163 0.689034 O\n0.452163 0.888601 0.689034 O\n0.111399 0.547837 0.310966 O\n0.547837 0.111399 0.310966 O\n0.891765 0.617603 0.802289 O\n0.617603 0.891765 0.802289 O\n0.108235 0.382397 0.197711 O\n0.382397 0.108235 0.197711 O\n0.888197 0.409939 0.989918 O\n0.409939 0.888197 0.989918 O\n0.111803 0.590061 0.010082 O\n0.590061 0.111802 0.010082 O\n0.089657 0.400496 0.774235 O\n0.400496 0.089657 0.774235 O\n0.910343 0.599504 0.225765 O\n0.599504 0.910343 0.225765 O\n0.901612 0.901612 0.483859 O\n0.098388 0.098388 0.516141 O\n0.107160 0.897811 0.284107 O\n0.897811 0.107160 0.284107 O\n0.892840 0.102189 0.715893 O\n0.102189 0.892840 0.715893 O\n0.921706 0.921706 0.185375 O\n0.078294 0.078294 0.814625 O\n0.620413 0.410367 0.707896 O\n0.410367 0.620413 0.707896 O\n0.379587 0.589633 0.292104 O\n0.589633 0.379587 0.292104 O\n0.610773 0.610773 0.751912 O\n0.389227 0.389227 0.248088 O\n0.604222 0.604222 0.475621 O\n0.395778 0.395778 0.524379 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Rb",
"H",
"S",
"O"
],
"chemical_system": "H-O-Rb-S",
"density": 3.147406254162723,
"density_atomic": 0.05902917902342567,
"volume": 948.6833617959765,
"volume_molar": 10.201972752509601,
"formula_full": "Rb12 H4 S8 O32",
"formula_reduced": "Rb3H(SO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -334.41623227,
"energy_per_atom": -5.971718433392858,
"energy_above_hull": null,
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"band_gap": 4.313000000000001,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.821000Z",
"spacegroup": 12
},
{
"id": "mp-778355",
"created_at": "2022-09-04T14:40:43.949173Z",
"structure_string": "Ba8 Y8 Br40\n1.0\n10.792109 0.000000 0.000000\n0.000000 12.913243 0.000000\n0.000000 11.931764 14.744680\nBa Y Br\n8 8 40\ndirect\n0.717339 0.332244 0.857508 Ba\n0.729886 0.791579 0.456488 Ba\n0.217339 0.667756 0.642492 Ba\n0.229886 0.208421 0.043512 Ba\n0.770114 0.791579 0.956488 Ba\n0.782661 0.332244 0.357508 Ba\n0.270114 0.208421 0.543512 Ba\n0.282661 0.667756 0.142492 Ba\n0.195085 0.207325 0.809966 Y\n0.220380 0.785354 0.340142 Y\n0.720381 0.214646 0.159858 Y\n0.695085 0.792675 0.690034 Y\n0.304915 0.207325 0.309966 Y\n0.279620 0.785354 0.840142 Y\n0.779620 0.214646 0.659858 Y\n0.804915 0.792675 0.190034 Y\n0.230218 0.412542 0.628667 Br\n0.815130 0.008357 0.005147 Br\n0.779575 0.446857 0.637704 Br\n0.399174 0.286904 0.854791 Br\n0.363378 0.900459 0.186091 Br\n0.023588 0.889223 0.209145 Br\n0.051925 0.367665 0.830573 Br\n0.409702 0.730898 0.456363 Br\n0.041945 0.725123 0.468190 Br\n0.681942 0.940500 0.232169 Br\n0.551925 0.632335 0.669427 Br\n0.181942 0.059500 0.267831 Br\n0.541945 0.274877 0.031810 Br\n0.909702 0.269102 0.043637 Br\n0.899174 0.713096 0.645209 Br\n0.279575 0.553143 0.862296 Br\n0.523588 0.110777 0.290855 Br\n0.863378 0.099541 0.313909 Br\n0.730218 0.587458 0.871333 Br\n0.315130 0.991643 0.494853 Br\n0.684870 0.008357 0.505147 Br\n0.269782 0.412542 0.128667 Br\n0.136622 0.900459 0.686091 Br\n0.476412 0.889223 0.709145 Br\n0.720425 0.446857 0.137704 Br\n0.100826 0.286904 0.354791 Br\n0.090298 0.730898 0.956363 Br\n0.458055 0.725123 0.968190 Br\n0.818058 0.940500 0.732169 Br\n0.448075 0.367665 0.330573 Br\n0.318058 0.059500 0.767831 Br\n0.958055 0.274877 0.531810 Br\n0.590298 0.269102 0.543637 Br\n0.948075 0.632335 0.169427 Br\n0.976412 0.110777 0.790855 Br\n0.636622 0.099541 0.813909 Br\n0.600826 0.713096 0.145209 Br\n0.220425 0.553143 0.362296 Br\n0.184870 0.991643 0.994853 Br\n0.769782 0.587458 0.371333 Br\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"Y",
"Br"
],
"chemical_system": "Ba-Br-Y",
"density": 4.045432158330801,
"density_atomic": 0.027252793703843956,
"volume": 2054.835207302116,
"volume_molar": 22.097333673173434,
"formula_full": "Ba8 Y8 Br40",
"formula_reduced": "BaYBr5",
"formula_anonymous": "ABC5",
"energy": -265.46056038,
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"total_magnetization": 7.12e-05,
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"updated_at": "2021-11-28T01:35:08.980000Z",
"spacegroup": 14
},
{
"id": "mp-676863",
"created_at": "2022-09-04T14:40:56.500526Z",
"structure_string": "Cu28 P4 Se24\n1.0\n10.110052 0.000000 0.000000\n0.022037 10.147715 0.000000\n0.015454 0.004349 10.174433\nCu P Se\n28 4 24\ndirect\n0.272041 0.956594 0.953393 Cu\n0.046004 0.731195 0.965527 Cu\n0.900006 0.259110 0.932680 Cu\n0.238335 0.566827 0.910557 Cu\n0.655126 0.138332 0.866758 Cu\n0.434078 0.902625 0.765807 Cu\n0.951696 0.447215 0.775372 Cu\n0.041858 0.953878 0.727060 Cu\n0.572605 0.405466 0.727178 Cu\n0.357079 0.641330 0.641747 Cu\n0.769210 0.075730 0.590884 Cu\n0.093233 0.763760 0.565882 Cu\n0.724261 0.507269 0.506280 Cu\n0.994942 0.224491 0.490616 Cu\n0.484924 0.275670 0.501193 Cu\n0.219305 0.998774 0.488206 Cu\n0.598826 0.729384 0.423172 Cu\n0.271774 0.423888 0.402267 Cu\n0.863305 0.854447 0.352618 Cu\n0.500214 0.512531 0.275668 Cu\n0.073261 0.090497 0.277487 Cu\n0.927375 0.588479 0.222414 Cu\n0.503944 0.009666 0.224929 Cu\n0.138663 0.356472 0.136649 Cu\n0.722310 0.925762 0.091360 Cu\n0.405555 0.234704 0.075890 Cu\n0.778023 0.495999 0.007852 Cu\n0.512889 0.781886 0.998740 Cu\n0.754765 0.747506 0.753569 P\n0.243876 0.246047 0.747187 P\n0.746545 0.252758 0.253000 P\n0.252547 0.753572 0.246608 P\n0.505448 0.018026 0.989854 Se\n0.873303 0.873727 0.887189 Se\n0.111848 0.125063 0.874414 Se\n0.376281 0.372034 0.873293 Se\n0.624506 0.611752 0.869012 Se\n0.226547 0.770357 0.773098 Se\n0.771222 0.271749 0.726849 Se\n0.372254 0.109290 0.629071 Se\n0.627798 0.875143 0.622377 Se\n0.890263 0.625136 0.628539 Se\n0.126541 0.374955 0.613079 Se\n0.487575 0.511167 0.510953 Se\n0.982112 0.987786 0.493652 Se\n0.628597 0.126822 0.389794 Se\n0.388799 0.869100 0.375139 Se\n0.124930 0.621852 0.371711 Se\n0.874371 0.389651 0.368105 Se\n0.267870 0.228120 0.269215 Se\n0.729992 0.726975 0.224209 Se\n0.126736 0.889840 0.128213 Se\n0.874342 0.120552 0.128153 Se\n0.611195 0.370485 0.124353 Se\n0.373540 0.628075 0.110767 Se\n0.014155 0.496081 0.004809 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Cu",
"P",
"Se"
],
"chemical_system": "Cu-P-Se",
"density": 6.042236153827465,
"density_atomic": 0.05364832412076766,
"volume": 1043.8350296635267,
"volume_molar": 11.22521692652238,
"formula_full": "Cu28 P4 Se24",
"formula_reduced": "Cu7PSe6",
"formula_anonymous": "AB6C7",
"energy": -234.80959907,
"energy_per_atom": -4.193028554821429,
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"updated_at": "2021-11-28T01:34:58.017000Z",
"spacegroup": 1
},
{
"id": "mp-1177869",
"created_at": "2022-09-04T14:40:54.240736Z",
"structure_string": "Li8 V12 Co4 O32\n1.0\n8.410620 0.001590 -0.003584\n0.001587 8.409605 0.001074\n-0.003574 0.001074 8.409144\nLi V Co O\n8 12 4 32\ndirect\n0.125868 0.874433 0.373914 Li\n0.247725 0.747965 0.752206 Li\n0.252161 0.252018 0.251954 Li\n0.374258 0.125708 0.873981 Li\n0.625864 0.626014 0.625725 Li\n0.747927 0.752160 0.248160 Li\n0.752161 0.247826 0.747842 Li\n0.874117 0.374017 0.125841 Li\n0.119360 0.621606 0.127215 V\n0.121444 0.374169 0.880395 V\n0.125521 0.120464 0.621652 V\n0.373708 0.879779 0.121054 V\n0.378421 0.625443 0.379333 V\n0.379604 0.378612 0.625575 V\n0.621254 0.878284 0.875047 V\n0.621484 0.125868 0.120493 V\n0.627077 0.380115 0.378734 V\n0.875264 0.620671 0.877984 V\n0.878549 0.873616 0.620529 V\n0.879779 0.121137 0.374283 V\n0.001058 0.498859 0.501068 Co\n0.498957 0.501183 0.001179 Co\n0.501042 0.001027 0.499033 Co\n0.998579 0.998958 0.998642 Co\n0.108913 0.130308 0.398510 O\n0.101341 0.890564 0.629942 O\n0.111768 0.611887 0.888039 O\n0.130582 0.398225 0.109016 O\n0.121450 0.140042 0.855292 O\n0.137399 0.362598 0.637680 O\n0.142934 0.621538 0.359622 O\n0.139719 0.855880 0.121861 O\n0.359260 0.144530 0.622434 O\n0.355673 0.377566 0.859499 O\n0.361329 0.638146 0.138411 O\n0.377843 0.859390 0.355389 O\n0.369807 0.601537 0.608932 O\n0.388062 0.387991 0.387854 O\n0.398768 0.109347 0.129829 O\n0.391129 0.869839 0.898545 O\n0.609157 0.369841 0.601436 O\n0.601198 0.609365 0.369826 O\n0.611942 0.887686 0.112052 O\n0.629989 0.101035 0.890363 O\n0.622516 0.359651 0.144437 O\n0.638667 0.138216 0.361935 O\n0.644790 0.877985 0.640705 O\n0.641120 0.644385 0.878301 O\n0.859792 0.356862 0.378341 O\n0.855290 0.121532 0.140022 O\n0.863024 0.862201 0.862851 O\n0.878796 0.640235 0.642993 O\n0.869873 0.898458 0.390977 O\n0.887731 0.111738 0.611918 O\n0.898245 0.391338 0.869596 O\n0.890713 0.630233 0.101639 O\n",
"nsites": 56,
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"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 3.949197960916452,
"density_atomic": 0.09415268938645793,
"volume": 594.7785492365822,
"volume_molar": 6.396143115234445,
"formula_full": "Li8 V12 Co4 O32",
"formula_reduced": "Li2V3CoO8",
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"energy": -441.56045635,
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"spacegroup": 198
},
{
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"density": 2.184911259046796,
"density_atomic": 0.08644355544467187,
"volume": 647.8215722610202,
"volume_molar": 6.966558384857811,
"formula_full": "Be52 Mo4",
"formula_reduced": "Be13Mo",
"formula_anonymous": "AB13",
"energy": -186.59587775,
"energy_per_atom": -3.332069245535714,
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"updated_at": "2021-11-28T01:34:57.862000Z",
"spacegroup": 227
},
{
"id": "mp-1200563",
"created_at": "2022-09-04T14:40:57.466628Z",
"structure_string": "Ag28 As4 Se24\n1.0\n11.051446 0.000000 0.000000\n0.000000 11.051446 0.000000\n0.000000 0.000000 11.051446\nAg As Se\n28 4 24\ndirect\n0.227034 0.927366 0.896453 Ag\n0.103547 0.727034 0.572634 Ag\n0.427366 0.603547 0.772966 Ag\n0.727034 0.572634 0.103547 Ag\n0.603547 0.772966 0.427366 Ag\n0.927366 0.896453 0.227034 Ag\n0.772966 0.427366 0.603547 Ag\n0.896453 0.227034 0.927366 Ag\n0.572634 0.103547 0.727034 Ag\n0.272966 0.072634 0.396453 Ag\n0.396453 0.272966 0.072634 Ag\n0.072634 0.396453 0.272966 Ag\n0.010418 0.775869 0.982158 Ag\n0.017842 0.510418 0.724131 Ag\n0.275869 0.517842 0.989582 Ag\n0.510418 0.724131 0.017842 Ag\n0.517842 0.989582 0.275869 Ag\n0.775869 0.982158 0.010418 Ag\n0.989582 0.275869 0.517842 Ag\n0.982158 0.010418 0.775869 Ag\n0.724131 0.017842 0.510418 Ag\n0.489582 0.224131 0.482158 Ag\n0.482158 0.489582 0.224131 Ag\n0.224131 0.482158 0.489582 Ag\n0.348657 0.848657 0.651343 Ag\n0.848657 0.651343 0.348657 Ag\n0.651343 0.348657 0.848657 Ag\n0.151343 0.151343 0.151343 Ag\n0.751296 0.251296 0.248704 As\n0.251296 0.248704 0.751296 As\n0.248704 0.751296 0.251296 As\n0.748704 0.748704 0.748704 As\n0.876224 0.376224 0.123776 Se\n0.376224 0.123776 0.876224 Se\n0.123776 0.876224 0.376224 Se\n0.623776 0.623776 0.623776 Se\n0.362270 0.879265 0.121219 Se\n0.878781 0.862270 0.620735 Se\n0.379265 0.378781 0.637730 Se\n0.862270 0.620735 0.878781 Se\n0.378781 0.637730 0.379265 Se\n0.879265 0.121219 0.362270 Se\n0.637730 0.379265 0.378781 Se\n0.121219 0.362270 0.879265 Se\n0.620735 0.878781 0.862270 Se\n0.137730 0.120735 0.621219 Se\n0.621219 0.137730 0.120735 Se\n0.120735 0.621219 0.137730 Se\n0.216138 0.716138 0.783862 Se\n0.716138 0.783862 0.216138 Se\n0.783862 0.216138 0.716138 Se\n0.283862 0.283862 0.283862 Se\n0.483661 0.983661 0.516339 Se\n0.983661 0.516339 0.483661 Se\n0.516339 0.483661 0.983661 Se\n0.016339 0.016339 0.016339 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ag",
"As",
"Se"
],
"chemical_system": "Ag-As-Se",
"density": 6.4157744891725175,
"density_atomic": 0.041488784276996295,
"volume": 1349.762374961889,
"volume_molar": 14.515105383164993,
"formula_full": "Ag28 As4 Se24",
"formula_reduced": "Ag7AsSe6",
"formula_anonymous": "AB6C7",
"energy": -197.48723351,
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"band_gap": 0.0,
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"total_magnetization": 0.0002332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.165000Z",
"spacegroup": 198
}
]
}