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{
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"results": [
{
"id": "mp-722369",
"created_at": "2022-09-04T14:39:14.457147Z",
"structure_string": "Na12 B20 H8 O40\n1.0\n6.098524 0.000000 0.000000\n0.000000 11.229933 0.000000\n0.000000 0.000000 11.339001\nNa B H O\n12 20 8 40\ndirect\n0.918579 0.250098 0.861258 Na\n0.081421 0.750098 0.138742 Na\n0.918579 0.750098 0.638742 Na\n0.081421 0.250098 0.361258 Na\n0.474885 0.256095 0.065870 Na\n0.525115 0.756095 0.934130 Na\n0.474885 0.756095 0.434130 Na\n0.525115 0.256095 0.565870 Na\n0.651525 0.505267 0.743826 Na\n0.348475 0.005267 0.256174 Na\n0.651525 0.005267 0.756174 Na\n0.348475 0.505267 0.243826 Na\n0.862739 0.512820 0.247170 B\n0.137261 0.012820 0.752830 B\n0.862739 0.012820 0.252830 B\n0.137261 0.512820 0.747170 B\n0.722898 0.508546 0.458045 B\n0.277102 0.008546 0.541955 B\n0.722898 0.008546 0.041955 B\n0.277102 0.508546 0.958045 B\n0.961276 0.348748 0.104699 B\n0.038724 0.848748 0.895301 B\n0.961276 0.848748 0.395301 B\n0.038724 0.348748 0.604699 B\n0.063767 0.627409 0.411639 B\n0.936233 0.127409 0.588361 B\n0.063767 0.127409 0.088361 B\n0.936233 0.627409 0.911639 B\n0.672689 0.497148 0.039863 B\n0.327311 0.997148 0.960137 B\n0.672689 0.997148 0.460137 B\n0.327311 0.497148 0.539863 B\n0.415042 0.177653 0.819798 H\n0.584958 0.677653 0.180202 H\n0.415042 0.677653 0.680202 H\n0.584958 0.177653 0.319798 H\n0.412950 0.320459 0.815964 H\n0.587050 0.820459 0.184036 H\n0.412950 0.820459 0.684036 H\n0.587050 0.320459 0.315964 H\n0.001033 0.407569 0.208881 O\n0.998967 0.907569 0.791119 O\n0.001033 0.907569 0.291119 O\n0.998967 0.407569 0.708881 O\n0.003331 0.608331 0.288231 O\n0.996669 0.108331 0.711769 O\n0.003331 0.108331 0.211769 O\n0.996669 0.608331 0.788231 O\n0.722319 0.556427 0.152234 O\n0.277681 0.056427 0.847766 O\n0.722319 0.056427 0.347766 O\n0.277681 0.556427 0.652234 O\n0.715761 0.464358 0.344555 O\n0.284239 0.964358 0.655445 O\n0.715761 0.964358 0.155445 O\n0.284239 0.464358 0.844555 O\n0.570269 0.471225 0.540883 O\n0.429731 0.971225 0.459117 O\n0.570269 0.971225 0.959117 O\n0.429731 0.471225 0.040883 O\n0.880575 0.589237 0.492003 O\n0.119425 0.089237 0.507997 O\n0.880575 0.089237 0.007997 O\n0.119425 0.589237 0.992003 O\n0.098139 0.258100 0.067371 O\n0.901861 0.758100 0.932629 O\n0.098139 0.758100 0.432629 O\n0.901861 0.258100 0.567371 O\n0.787181 0.378478 0.032519 O\n0.212819 0.878478 0.967481 O\n0.787181 0.878478 0.467481 O\n0.212819 0.378478 0.532519 O\n0.723951 0.569945 0.937892 O\n0.276049 0.069945 0.062108 O\n0.723951 0.069945 0.562108 O\n0.276049 0.569945 0.437892 O\n0.507008 0.250385 0.799644 O\n0.492992 0.750385 0.200356 O\n0.507008 0.750385 0.700356 O\n0.492992 0.250385 0.299644 O\n",
"nsites": 80,
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"elements": [
"Na",
"B",
"H",
"O"
],
"chemical_system": "B-H-Na-O",
"density": 2.4379755533154857,
"density_atomic": 0.10301804192569285,
"volume": 776.5630029903324,
"volume_molar": 5.845714641270102,
"formula_full": "Na12 B20 H8 O40",
"formula_reduced": "Na3B5(HO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -575.04047251,
"energy_per_atom": -7.1880059063749995,
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"energy_uncorrected": -547.56047251,
"band_gap": 4.6581,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.696000Z",
"spacegroup": 29
},
{
"id": "mp-765277",
"created_at": "2022-09-04T14:40:17.517143Z",
"structure_string": "Li12 Sn12 P12 O48\n1.0\n7.075954 0.000000 0.000000\n0.000000 9.456681 0.000000\n0.000000 9.423692 16.468756\nLi Sn P O\n12 12 12 48\ndirect\n0.483515 0.839737 0.420163 Li\n0.526861 0.170376 0.088711 Li\n0.513456 0.516377 0.732079 Li\n0.013456 0.483623 0.767921 Li\n0.026861 0.829624 0.411289 Li\n0.983515 0.160263 0.079837 Li\n0.016485 0.839737 0.920163 Li\n0.973139 0.170376 0.588711 Li\n0.986544 0.516377 0.232079 Li\n0.486544 0.483623 0.267921 Li\n0.473139 0.829624 0.911289 Li\n0.516485 0.160263 0.579837 Li\n0.747482 0.562777 0.901288 Sn\n0.761796 0.133387 0.280374 Sn\n0.758500 0.805289 0.565385 Sn\n0.258500 0.194711 0.934615 Sn\n0.261796 0.866613 0.219626 Sn\n0.247482 0.437223 0.598712 Sn\n0.752518 0.562777 0.401288 Sn\n0.738204 0.133387 0.780374 Sn\n0.741500 0.805289 0.065385 Sn\n0.241500 0.194711 0.434615 Sn\n0.238204 0.866613 0.719626 Sn\n0.252518 0.437223 0.098712 Sn\n0.237391 0.537840 0.910698 P\n0.263927 0.144153 0.269089 P\n0.253558 0.820457 0.572344 P\n0.753558 0.179543 0.927656 P\n0.763927 0.855847 0.230911 P\n0.737391 0.462160 0.589302 P\n0.262609 0.537840 0.410698 P\n0.236073 0.144153 0.769089 P\n0.246442 0.820457 0.072344 P\n0.746442 0.179543 0.427656 P\n0.736073 0.855847 0.730911 P\n0.762609 0.462160 0.089302 P\n0.073609 0.640279 0.915519 O\n0.577625 0.365292 0.101226 O\n0.092742 0.043471 0.319232 O\n0.254655 0.363892 0.991415 O\n0.758362 0.015641 0.422534 O\n0.744028 0.673887 0.752077 O\n0.253419 0.683413 0.663289 O\n0.444157 0.056425 0.317435 O\n0.084407 0.809446 0.523471 O\n0.435568 0.819287 0.527409 O\n0.263646 0.156005 0.181805 O\n0.203045 0.492538 0.843193 O\n0.703045 0.507462 0.656807 O\n0.935568 0.180713 0.972591 O\n0.763646 0.843995 0.318195 O\n0.584407 0.190554 0.976529 O\n0.944157 0.943575 0.182565 O\n0.753419 0.316587 0.836711 O\n0.244028 0.326113 0.747923 O\n0.754655 0.636108 0.508585 O\n0.258362 0.984359 0.077466 O\n0.592742 0.956529 0.180768 O\n0.077625 0.634708 0.398774 O\n0.573609 0.359721 0.584481 O\n0.426391 0.640279 0.415519 O\n0.922375 0.365292 0.601226 O\n0.407258 0.043471 0.819232 O\n0.245345 0.363892 0.491415 O\n0.741638 0.015641 0.922534 O\n0.755972 0.673887 0.252077 O\n0.246581 0.683413 0.163289 O\n0.055843 0.056425 0.817435 O\n0.415593 0.809446 0.023471 O\n0.236354 0.156005 0.681805 O\n0.064432 0.819287 0.027409 O\n0.296955 0.492538 0.343193 O\n0.796955 0.507462 0.156807 O\n0.736354 0.843995 0.818195 O\n0.564432 0.180713 0.472591 O\n0.915593 0.190554 0.476529 O\n0.555843 0.943575 0.682565 O\n0.746581 0.316587 0.336711 O\n0.255972 0.326113 0.247923 O\n0.241638 0.984359 0.577466 O\n0.745345 0.636108 0.008585 O\n0.907258 0.956529 0.680768 O\n0.422375 0.634708 0.898774 O\n0.926391 0.359721 0.084481 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.9892875166372654,
"density_atomic": 0.07622452920670779,
"volume": 1102.0074623512135,
"volume_molar": 7.900528639106438,
"formula_full": "Li12 Sn12 P12 O48",
"formula_reduced": "LiSnPO4",
"formula_anonymous": "ABCD4",
"energy": -575.06018238,
"energy_per_atom": -6.8459545521428575,
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"updated_at": "2021-11-28T01:35:00.057000Z",
"spacegroup": 14
},
{
"id": "mp-686367",
"created_at": "2022-09-04T14:44:29.315010Z",
"structure_string": "Sr2 La14 Mg4 Ga12 O45\n1.0\n4.822859 0.024196 2.810554\n1.624632 4.595768 2.813667\n0.133001 0.172523 44.864914\nSr La Mg Ga O\n2 14 4 12 45\ndirect\n0.240493 0.745724 0.096560 Sr\n0.234679 0.748396 0.222947 Sr\n0.740301 0.282000 0.029064 La\n0.735126 0.282837 0.154442 La\n0.256994 0.694733 0.348181 La\n0.737056 0.279535 0.280348 La\n0.252177 0.740383 0.469280 La\n0.757066 0.247291 0.404756 La\n0.250472 0.741155 0.594703 La\n0.749528 0.258620 0.530390 La\n0.250783 0.741475 0.719562 La\n0.749885 0.259439 0.655142 La\n0.249586 0.740074 0.845010 La\n0.750253 0.259673 0.780054 La\n0.258052 0.739225 0.968765 La\n0.754752 0.261950 0.903760 La\n0.527231 0.979289 0.995802 Mg\n0.522554 0.984180 0.120894 Mg\n0.520830 0.986037 0.246223 Mg\n0.973386 0.537143 0.314515 Mg\n0.972521 0.532276 0.065497 Ga\n0.505436 0.993216 0.374872 Ga\n0.970131 0.535512 0.190837 Ga\n0.000512 0.500299 0.562321 Ga\n0.499997 0.999677 0.500039 Ga\n0.500206 0.000310 0.624934 Ga\n0.999052 0.495656 0.438274 Ga\n0.000967 0.501048 0.812048 Ga\n0.500058 0.000152 0.749996 Ga\n0.997727 0.498437 0.938507 Ga\n0.501282 0.998126 0.874896 Ga\n0.000049 0.500329 0.687421 Ga\n0.294150 0.691581 0.024351 O\n0.211519 0.297291 0.096963 O\n0.295992 0.691246 0.150876 O\n0.807631 0.670429 0.027362 O\n0.206205 0.301055 0.222719 O\n0.715376 0.281157 0.101995 O\n0.756121 0.856137 0.079583 O\n0.287550 0.708448 0.277059 O\n0.806566 0.662140 0.153272 O\n0.219098 0.295343 0.348462 O\n0.712347 0.283451 0.228216 O\n0.253231 0.172302 0.415332 O\n0.750422 0.862210 0.204362 O\n0.283640 0.705618 0.399938 O\n0.776078 0.675641 0.279367 O\n0.216064 0.306382 0.473356 O\n0.733693 0.263120 0.350939 O\n0.250152 0.167086 0.541578 O\n0.733731 0.847915 0.334936 O\n0.282574 0.716339 0.523855 O\n0.783419 0.680261 0.403123 O\n0.217985 0.307969 0.597821 O\n0.718895 0.280192 0.476342 O\n0.250042 0.168024 0.666478 O\n0.749533 0.831137 0.458673 O\n0.282348 0.716874 0.649082 O\n0.783149 0.691640 0.527030 O\n0.218029 0.307727 0.722836 O\n0.717695 0.283157 0.600918 O\n0.249989 0.167477 0.791583 O\n0.750062 0.831269 0.583612 O\n0.283598 0.716286 0.773935 O\n0.782230 0.692118 0.652151 O\n0.218661 0.306556 0.847846 O\n0.717593 0.283108 0.725886 O\n0.243566 0.174954 0.917051 O\n0.750057 0.831890 0.708523 O\n0.289666 0.713014 0.898753 O\n0.782840 0.692054 0.776994 O\n0.201171 0.309336 0.976027 O\n0.716964 0.282517 0.850607 O\n0.752237 0.831114 0.833132 O\n0.781553 0.691215 0.901905 O\n0.695629 0.289258 0.978675 O\n0.761811 0.831767 0.955206 O\n",
"nsites": 77,
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"elements": [
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"La",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-La-Mg-O-Sr",
"density": 6.333697741140584,
"density_atomic": 0.07782546800936783,
"volume": 989.3933434583589,
"volume_molar": 7.738007767939302,
"formula_full": "Sr2 La14 Mg4 Ga12 O45",
"formula_reduced": "Sr2La14Mg4(Ga4O15)3",
"formula_anonymous": "A2B4C12D14E45",
"energy": -575.09234834,
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"updated_at": "2021-11-28T01:36:43.431000Z",
"spacegroup": 1
},
{
"id": "mp-1201554",
"created_at": "2022-09-04T14:42:51.992184Z",
"structure_string": "Ba2 Yb12 Si14 O48\n1.0\n27.906554 0.000000 0.000000\n0.000000 5.665680 0.000000\n0.000000 2.011753 6.753790\nBa Yb Si O\n2 12 14 48\ndirect\n0.750000 0.712949 0.911559 Ba\n0.250000 0.287051 0.088441 Ba\n0.687406 0.111973 0.240601 Yb\n0.187406 0.888027 0.759399 Yb\n0.312594 0.888027 0.759399 Yb\n0.812594 0.111973 0.240601 Yb\n0.600722 0.782901 0.591720 Yb\n0.100722 0.217099 0.408280 Yb\n0.399278 0.217099 0.408280 Yb\n0.899278 0.782901 0.591720 Yb\n0.542379 0.181602 0.818231 Yb\n0.042379 0.818398 0.181769 Yb\n0.457621 0.818398 0.181769 Yb\n0.957621 0.181602 0.818231 Yb\n0.473615 0.722073 0.701856 Si\n0.973615 0.277927 0.298144 Si\n0.526385 0.277927 0.298144 Si\n0.026385 0.722073 0.701856 Si\n0.610983 0.680485 0.113503 Si\n0.110983 0.319515 0.886497 Si\n0.389017 0.319515 0.886497 Si\n0.889017 0.680485 0.113503 Si\n0.669740 0.251621 0.696854 Si\n0.169740 0.748379 0.303146 Si\n0.330260 0.748379 0.303146 Si\n0.830260 0.251621 0.696854 Si\n0.750000 0.546434 0.423605 Si\n0.250000 0.453566 0.576395 Si\n0.450512 0.879617 0.491445 O\n0.950512 0.120383 0.508555 O\n0.549488 0.120383 0.508555 O\n0.049488 0.879617 0.491445 O\n0.524650 0.593921 0.674884 O\n0.024650 0.406079 0.325116 O\n0.475350 0.406079 0.325116 O\n0.975350 0.593921 0.674884 O\n0.434985 0.497994 0.795576 O\n0.934985 0.502006 0.204424 O\n0.565015 0.502006 0.204424 O\n0.065015 0.497994 0.795576 O\n0.480985 0.885503 0.855720 O\n0.980985 0.114497 0.144280 O\n0.519015 0.114497 0.144280 O\n0.019015 0.885503 0.855720 O\n0.658992 0.520338 0.095532 O\n0.158992 0.479662 0.904468 O\n0.341008 0.479662 0.904468 O\n0.841008 0.520338 0.095532 O\n0.593968 0.848531 0.897608 O\n0.093968 0.151469 0.102392 O\n0.406032 0.151469 0.102392 O\n0.906032 0.848531 0.897608 O\n0.624912 0.835951 0.267038 O\n0.124912 0.164049 0.732962 O\n0.375088 0.164049 0.732962 O\n0.875088 0.835951 0.267038 O\n0.697168 0.128733 0.908196 O\n0.197168 0.871267 0.091804 O\n0.302832 0.871267 0.091804 O\n0.802832 0.128733 0.908196 O\n0.618015 0.367856 0.731794 O\n0.118015 0.632144 0.268206 O\n0.381985 0.632144 0.268206 O\n0.881985 0.367856 0.731794 O\n0.665603 0.059242 0.565461 O\n0.165603 0.940758 0.434539 O\n0.334397 0.940758 0.434539 O\n0.834397 0.059242 0.565461 O\n0.703436 0.497038 0.579156 O\n0.203436 0.502962 0.420844 O\n0.296564 0.502962 0.420844 O\n0.796564 0.497038 0.579156 O\n0.750000 0.360258 0.285271 O\n0.250000 0.639742 0.714729 O\n0.750000 0.830673 0.290254 O\n0.250000 0.169327 0.709746 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
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"Yb",
"Si",
"O"
],
"chemical_system": "Ba-O-Si-Yb",
"density": 5.46179212786056,
"density_atomic": 0.071171773218928,
"volume": 1067.839068252805,
"volume_molar": 8.461417339533735,
"formula_full": "Ba2 Yb12 Si14 O48",
"formula_reduced": "BaYb6Si7O24",
"formula_anonymous": "AB6C7D24",
"energy": -575.10010548,
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"updated_at": "2021-11-28T01:35:55.959000Z",
"spacegroup": 11
},
{
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}