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{
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"results": [
{
"id": "mp-1208412",
"created_at": "2022-09-04T14:43:14.381098Z",
"structure_string": "Tm4 Se6 O40\n1.0\n0.000000 -6.849026 0.000000\n-6.252145 3.424513 1.258467\n-0.466775 0.000000 -19.184587\nTm Se O\n4 6 40\ndirect\n0.823766 0.679209 0.603775 Tm\n0.176234 0.320791 0.396225 Tm\n0.144558 0.320791 0.896225 Tm\n0.855442 0.679209 0.103775 Tm\n0.766952 0.588288 0.913528 Se\n0.233048 0.411712 0.086472 Se\n0.178664 0.411712 0.586472 Se\n0.821336 0.588288 0.413528 Se\n0.708254 0.000000 0.750000 Se\n0.291746 0.000000 0.250000 Se\n0.335583 0.599224 0.819412 O\n0.664417 0.400776 0.180588 O\n0.736359 0.400776 0.680588 O\n0.263641 0.599224 0.319412 O\n0.315276 0.678345 0.931957 O\n0.684724 0.321655 0.068043 O\n0.636930 0.321655 0.568043 O\n0.363070 0.678345 0.431957 O\n0.506549 0.398668 0.886334 O\n0.493451 0.601332 0.113666 O\n0.107881 0.601332 0.613666 O\n0.892119 0.398668 0.386334 O\n0.787095 0.721310 0.994875 O\n0.212905 0.278690 0.005125 O\n0.065785 0.278690 0.505125 O\n0.934215 0.721310 0.494875 O\n0.524588 0.919651 0.813276 O\n0.475412 0.080349 0.186724 O\n0.604938 0.080349 0.686724 O\n0.395062 0.919651 0.313276 O\n0.847700 0.753704 0.854719 O\n0.152300 0.246296 0.145281 O\n0.093996 0.246296 0.645281 O\n0.906004 0.753704 0.354719 O\n0.454405 0.537079 0.582131 O\n0.545595 0.462921 0.417869 O\n0.917326 0.462921 0.917869 O\n0.082674 0.537079 0.082131 O\n0.178427 0.011691 0.853471 O\n0.821573 0.988309 0.146529 O\n0.166736 0.988309 0.646529 O\n0.833264 0.011691 0.353471 O\n0.731938 0.938275 0.572547 O\n0.268062 0.061725 0.427453 O\n0.793663 0.061725 0.927453 O\n0.206337 0.938275 0.072547 O\n0.751493 0.802991 0.709668 O\n0.248507 0.197009 0.290332 O\n0.948503 0.197009 0.790332 O\n0.051497 0.802991 0.209668 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Tm",
"Se",
"O"
],
"chemical_system": "O-Se-Tm",
"density": 3.599499883891267,
"density_atomic": 0.06056726452994914,
"volume": 825.5284498654571,
"volume_molar": 9.942897052948773,
"formula_full": "Tm4 Se6 O40",
"formula_reduced": "Tm2Se3O20",
"formula_anonymous": "A2B3C20",
"energy": -275.49515577,
"energy_per_atom": -5.5099031154,
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"updated_at": "2021-11-28T01:36:12.149000Z",
"spacegroup": 15
},
{
"id": "mp-15697",
"created_at": "2022-09-04T14:45:12.167984Z",
"structure_string": "Sr4 As2\n1.0\n-2.431329 2.431329 8.475500\n2.431329 -2.431329 8.475500\n2.431329 2.431329 -8.475500\nSr As\n4 2\ndirect\n0.318580 0.318580 0.000000 Sr\n0.681420 0.681420 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.866569 0.866569 0.000000 As\n0.133431 0.133431 0.000000 As\n",
"nsites": 6,
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"elements": [
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"chemical_system": "As-Sr",
"density": 4.145595832768615,
"density_atomic": 0.029939081354967565,
"volume": 200.40695066298235,
"volume_molar": 20.11464776958092,
"formula_full": "Sr4 As2",
"formula_reduced": "Sr2As",
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"updated_at": "2021-11-28T01:36:55.761000Z",
"spacegroup": 139
},
{
"id": "mp-1248478",
"created_at": "2022-09-04T14:43:14.358289Z",
"structure_string": "Al6 Co6 O18\n1.0\n5.290278 -0.077211 -0.006606\n-2.712636 4.836371 0.015320\n-0.013589 0.029265 11.855064\nAl Co O\n6 6 18\ndirect\n0.668579 0.332950 0.252814 Al\n0.334881 0.696071 0.759502 Al\n0.665650 0.335233 0.750463 Al\n0.338995 0.662543 0.254062 Al\n0.994702 0.996106 0.750260 Al\n0.998091 0.991765 0.252414 Al\n0.667414 0.001157 0.499508 Co\n0.631014 0.644053 0.000826 Co\n0.028287 0.335115 0.001676 Co\n0.010467 0.669097 0.502581 Co\n0.333727 0.325345 0.505570 Co\n0.331293 0.031153 0.007117 Co\n0.675218 0.346532 0.999085 O\n0.354915 0.657637 0.506634 O\n0.685971 0.325675 0.496006 O\n0.303692 0.687744 0.002606 O\n0.959660 0.996529 0.998094 O\n0.008581 0.982049 0.495653 O\n0.326362 0.012929 0.828480 O\n0.334426 0.329822 0.336276 O\n0.008197 0.654336 0.324258 O\n0.016175 0.345033 0.830844 O\n0.646474 0.659470 0.823298 O\n0.671060 0.994886 0.324052 O\n0.332005 0.020682 0.177032 O\n0.327888 0.300721 0.664343 O\n0.000917 0.660307 0.678468 O\n0.011818 0.333146 0.171847 O\n0.658745 0.660792 0.176693 O\n0.674795 0.011121 0.679540 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 4.43500291432238,
"density_atomic": 0.09972230132030124,
"volume": 300.83541597823785,
"volume_molar": 6.038910735380338,
"formula_full": "Al6 Co6 O18",
"formula_reduced": "AlCoO3",
"formula_anonymous": "ABC3",
"energy": -217.05433627,
"energy_per_atom": -7.235144542333333,
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"updated_at": "2021-11-28T01:36:13.395000Z",
"spacegroup": 1
},
{
"id": "mp-600084",
"created_at": "2022-09-04T14:43:14.359583Z",
"structure_string": "Si32 O64\n1.0\n-4.197631 7.414220 13.921562\n4.197631 -7.414220 13.921562\n4.197631 7.414220 -13.921562\nSi O\n32 64\ndirect\n0.319415 0.909922 0.781276 Si\n0.871354 0.590078 0.909493 Si\n0.128646 0.038139 0.718724 Si\n0.680585 0.461861 0.590507 Si\n0.680585 0.090078 0.218724 Si\n0.128646 0.409922 0.090507 Si\n0.871354 0.961861 0.281276 Si\n0.319415 0.538139 0.409493 Si\n0.428917 0.514924 0.287234 Si\n0.772310 0.985076 0.413993 Si\n0.227690 0.641683 0.212766 Si\n0.571083 0.858317 0.086007 Si\n0.571083 0.485076 0.712766 Si\n0.227690 0.014924 0.586007 Si\n0.772310 0.358317 0.787234 Si\n0.428917 0.141683 0.913993 Si\n0.641024 0.042740 0.967916 Si\n0.925176 0.457260 0.098284 Si\n0.074824 0.173108 0.532084 Si\n0.358976 0.326892 0.401716 Si\n0.358976 0.957260 0.032084 Si\n0.074824 0.542740 0.901716 Si\n0.925176 0.826892 0.467916 Si\n0.641024 0.673108 0.598284 Si\n0.045810 0.137827 0.292895 Si\n0.155069 0.362173 0.407983 Si\n0.844931 0.252914 0.207105 Si\n0.954190 0.247086 0.092017 Si\n0.954190 0.862173 0.707105 Si\n0.844931 0.637827 0.592017 Si\n0.155069 0.747086 0.792895 Si\n0.045810 0.752914 0.907983 Si\n0.201941 0.951941 0.750000 O\n0.798059 0.548059 0.750000 O\n0.798059 0.048059 0.250000 O\n0.201941 0.451941 0.250000 O\n0.356176 0.883692 0.873218 O\n0.989526 0.616308 0.972483 O\n0.010474 0.982958 0.626782 O\n0.643824 0.517042 0.527517 O\n0.643824 0.116308 0.126782 O\n0.010474 0.383692 0.027517 O\n0.989526 0.017042 0.373218 O\n0.356176 0.482958 0.472483 O\n0.392440 0.062697 0.913410 O\n0.850713 0.437303 0.829743 O\n0.149287 0.979030 0.586590 O\n0.607560 0.520970 0.670257 O\n0.607560 0.937303 0.086590 O\n0.149287 0.562697 0.170257 O\n0.850713 0.020970 0.413410 O\n0.392440 0.479030 0.329743 O\n0.325083 0.740209 0.584875 O\n0.844666 0.759792 0.084875 O\n0.155334 0.240209 0.915125 O\n0.674917 0.259792 0.415125 O\n0.533433 0.646715 0.462238 O\n0.815523 0.853285 0.386718 O\n0.184477 0.571194 0.037762 O\n0.466567 0.928806 0.113282 O\n0.466567 0.353285 0.537762 O\n0.184477 0.146715 0.613282 O\n0.815523 0.428806 0.962238 O\n0.533433 0.071194 0.886718 O\n0.341084 0.591084 0.250000 O\n0.658916 0.908916 0.250000 O\n0.658916 0.408916 0.750000 O\n0.341084 0.091084 0.750000 O\n0.451664 0.342615 0.109049 O\n0.766434 0.157385 0.609049 O\n0.233566 0.842615 0.390951 O\n0.548336 0.657385 0.890951 O\n0.649692 0.844606 0.805086 O\n0.960480 0.655394 0.305086 O\n0.039520 0.344606 0.694914 O\n0.350308 0.155394 0.194914 O\n0.735182 0.138063 0.052948 O\n0.914885 0.361937 0.097120 O\n0.085115 0.182234 0.447052 O\n0.264818 0.317766 0.402880 O\n0.264818 0.861937 0.947052 O\n0.085115 0.638063 0.902880 O\n0.914885 0.817766 0.552948 O\n0.735182 0.682234 0.597120 O\n0.928997 0.178997 0.250000 O\n0.071003 0.321003 0.250000 O\n0.071003 0.821003 0.750000 O\n0.928997 0.678997 0.750000 O\n0.048959 0.941804 0.107156 O\n0.165352 0.558196 0.607156 O\n0.834648 0.441804 0.392844 O\n0.951041 0.058197 0.892844 O\n0.121049 0.250000 0.371049 O\n0.878951 0.250000 0.128951 O\n0.878951 0.750000 0.628951 O\n0.121049 0.750000 0.871049 O\n",
"nsites": 96,
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"elements": [
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],
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"density": 1.8422238366376649,
"density_atomic": 0.055392829372197847,
"volume": 1733.0763040637034,
"volume_molar": 10.871697344679358,
"formula_full": "Si32 O64",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -802.5946659599999,
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"updated_at": "2021-11-28T01:36:10.574000Z",
"spacegroup": 72
},
{
"id": "mp-1103715",
"created_at": "2022-09-04T14:43:14.362799Z",
"structure_string": "Cd4 O4 F4\n1.0\n5.774387 0.000000 0.000000\n0.000000 4.058077 0.000000\n0.000000 0.000000 7.281517\nCd O F\n4 4 4\ndirect\n0.726033 0.057209 0.886846 Cd\n0.773967 0.942791 0.386846 Cd\n0.226033 0.442791 0.113154 Cd\n0.273967 0.557209 0.613154 Cd\n0.967049 0.899679 0.658291 O\n0.532951 0.100321 0.158291 O\n0.467049 0.600321 0.341709 O\n0.032951 0.399679 0.841709 O\n0.516973 0.578946 0.881966 F\n0.983027 0.421054 0.381966 F\n0.016973 0.921054 0.118034 F\n0.483027 0.078946 0.618034 F\n",
"nsites": 12,
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"elements": [
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"O",
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],
"chemical_system": "Cd-F-O",
"density": 5.738316138110895,
"density_atomic": 0.0703288001208578,
"volume": 170.62711121728768,
"volume_molar": 8.562837343522345,
"formula_full": "Cd4 O4 F4",
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"energy": -48.60433867,
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"updated_at": "2021-11-28T01:36:11.718000Z",
"spacegroup": 19
},
{
"id": "mp-1227816",
"created_at": "2022-09-04T14:43:14.364472Z",
"structure_string": "Ca3 Mg2 Ni13\n1.0\n12.057897 -2.461964 0.000000\n12.057897 2.461964 0.000000\n11.555217 0.000000 4.234514\nCa Mg Ni\n3 2 13\ndirect\n0.500000 0.500000 0.500000 Ca\n0.957361 0.957361 0.957361 Ca\n0.042639 0.042639 0.042639 Ca\n0.592719 0.592719 0.592719 Mg\n0.407281 0.407281 0.407281 Mg\n0.834025 0.834025 0.834025 Ni\n0.165975 0.165975 0.165975 Ni\n0.055752 0.552741 0.055752 Ni\n0.055752 0.055752 0.552741 Ni\n0.552741 0.055752 0.055752 Ni\n0.944248 0.447259 0.944248 Ni\n0.944248 0.944248 0.447259 Ni\n0.447259 0.944248 0.944248 Ni\n0.722634 0.722634 0.722634 Ni\n0.277366 0.277366 0.277366 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n",
"nsites": 18,
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"elements": [
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],
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"density": 6.154773737917061,
"density_atomic": 0.07159549044617962,
"volume": 251.4124826553303,
"volume_molar": 8.411340885396989,
"formula_full": "Ca3 Mg2 Ni13",
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"energy": -87.43312958,
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"updated_at": "2021-11-28T01:36:04.239000Z",
"spacegroup": 166
},
{
"id": "mp-773456",
"created_at": "2022-09-04T14:43:14.363619Z",
"structure_string": "Li8 Mn4 Cr12 O32\n1.0\n8.306742 0.000000 0.000000\n0.000000 8.306742 0.000000\n0.000000 0.000000 8.306742\nLi Mn Cr O\n8 4 12 32\ndirect\n0.000534 0.000534 0.000534 Li\n0.249466 0.249466 0.249466 Li\n0.250534 0.750534 0.749466 Li\n0.499466 0.999466 0.500534 Li\n0.500534 0.499466 0.999466 Li\n0.749466 0.250534 0.750534 Li\n0.750534 0.749466 0.250534 Li\n0.999466 0.500534 0.499466 Li\n0.125000 0.875000 0.375000 Mn\n0.375000 0.125000 0.875000 Mn\n0.625000 0.625000 0.625000 Mn\n0.875000 0.375000 0.125000 Mn\n0.125530 0.124470 0.625000 Cr\n0.125000 0.374470 0.875530 Cr\n0.124470 0.625000 0.125530 Cr\n0.375530 0.375000 0.625530 Cr\n0.375000 0.625530 0.375530 Cr\n0.374470 0.875530 0.125000 Cr\n0.625530 0.375530 0.375000 Cr\n0.625000 0.125530 0.124470 Cr\n0.624470 0.875000 0.874470 Cr\n0.875530 0.125000 0.374470 Cr\n0.875000 0.874470 0.624470 Cr\n0.874470 0.624470 0.875000 Cr\n0.113772 0.107790 0.389818 O\n0.110182 0.886228 0.607790 O\n0.112263 0.612263 0.887737 O\n0.142210 0.136228 0.860182 O\n0.107790 0.389818 0.113772 O\n0.137737 0.362263 0.637737 O\n0.139818 0.642210 0.363772 O\n0.136228 0.860182 0.142210 O\n0.363772 0.139818 0.642210 O\n0.360182 0.357790 0.863772 O\n0.362263 0.637737 0.137737 O\n0.392210 0.610182 0.613772 O\n0.357790 0.863772 0.360182 O\n0.387737 0.387737 0.387737 O\n0.389818 0.113772 0.107790 O\n0.386228 0.892210 0.889818 O\n0.613772 0.392210 0.610182 O\n0.610182 0.613772 0.392210 O\n0.612263 0.887737 0.112263 O\n0.642210 0.363772 0.139818 O\n0.607790 0.110182 0.886228 O\n0.637737 0.137737 0.362263 O\n0.639818 0.857790 0.636228 O\n0.636228 0.639818 0.857790 O\n0.863772 0.360182 0.357790 O\n0.860182 0.142210 0.136228 O\n0.862263 0.862263 0.862263 O\n0.892210 0.889818 0.386228 O\n0.857790 0.636228 0.639818 O\n0.887737 0.112263 0.612263 O\n0.889818 0.386228 0.892210 O\n0.886228 0.607790 0.110182 O\n",
"nsites": 56,
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"elements": [
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],
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"density": 4.088366899590616,
"density_atomic": 0.09770029192568068,
"volume": 573.1815012650982,
"volume_molar": 6.163892288654534,
"formula_full": "Li8 Mn4 Cr12 O32",
"formula_reduced": "Li2MnCr3O8",
"formula_anonymous": "AB2C3D8",
"energy": -450.5814423,
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"spacegroup": 212
},
{
"id": "mp-1417806",
"created_at": "2022-09-04T14:45:12.182562Z",
"structure_string": "Cu2 B2 C1\n1.0\n2.666406 2.678708 0.000000\n-2.666406 2.678708 0.000000\n0.000000 2.571742 4.585731\nCu B C\n2 2 1\ndirect\n0.250860 0.749140 0.000000 Cu\n0.749140 0.250860 0.000000 Cu\n0.842650 0.842650 0.809274 B\n0.157350 0.157350 0.190726 B\n0.000000 0.000000 0.500000 C\n",
"nsites": 5,
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"elements": [
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"C"
],
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