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{
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"results": [
{
"id": "mp-1210320",
"created_at": "2022-09-04T14:41:29.067915Z",
"structure_string": "Na12 Fe2 S8 O32\n1.0\n0.028688 0.000000 -8.387269\n0.000000 -9.385445 0.000000\n-9.115877 0.000000 3.951270\nNa Fe S O\n12 2 8 32\ndirect\n0.910719 0.848697 0.553428 Na\n0.089281 0.151303 0.446572 Na\n0.589281 0.348697 0.446572 Na\n0.410719 0.651303 0.553428 Na\n0.532370 0.984569 0.688926 Na\n0.467630 0.015431 0.311074 Na\n0.967630 0.484569 0.311074 Na\n0.032370 0.515431 0.688926 Na\n0.815937 0.363022 0.889512 Na\n0.184063 0.636978 0.110488 Na\n0.684063 0.863022 0.110488 Na\n0.315937 0.136978 0.889512 Na\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.775142 0.694275 0.859339 S\n0.224858 0.305725 0.140661 S\n0.724858 0.194275 0.140661 S\n0.275142 0.805725 0.859339 S\n0.653797 0.647380 0.338114 S\n0.346203 0.352620 0.661886 S\n0.846203 0.147380 0.661886 S\n0.153797 0.852620 0.338114 S\n0.843728 0.814015 0.969536 O\n0.156272 0.185985 0.030464 O\n0.656272 0.314015 0.030464 O\n0.343728 0.685985 0.969536 O\n0.923450 0.604127 0.863882 O\n0.076550 0.395873 0.136118 O\n0.576550 0.104127 0.136118 O\n0.423450 0.895873 0.863882 O\n0.000180 0.915481 0.354174 O\n0.999820 0.084519 0.645826 O\n0.499820 0.415481 0.645826 O\n0.500180 0.584519 0.354174 O\n0.679221 0.755074 0.710588 O\n0.320779 0.244926 0.289412 O\n0.820779 0.255074 0.289412 O\n0.179221 0.744926 0.710588 O\n0.658673 0.606131 0.905326 O\n0.341327 0.393869 0.094674 O\n0.841327 0.106131 0.094674 O\n0.158673 0.893869 0.905326 O\n0.817811 0.603498 0.462919 O\n0.182189 0.396502 0.537081 O\n0.682189 0.103498 0.537081 O\n0.317811 0.896502 0.462919 O\n0.331006 0.405539 0.799965 O\n0.668994 0.594461 0.200035 O\n0.168994 0.905539 0.200035 O\n0.831006 0.094461 0.799965 O\n0.859245 0.305761 0.669585 O\n0.140755 0.694239 0.330415 O\n0.640755 0.805761 0.330415 O\n0.359245 0.194239 0.669585 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Na",
"Fe",
"S",
"O"
],
"chemical_system": "Fe-Na-O-S",
"density": 2.6791864947978326,
"density_atomic": 0.07536404771526893,
"volume": 716.5220239233445,
"volume_molar": 7.990734232789755,
"formula_full": "Na12 Fe2 S8 O32",
"formula_reduced": "Na6Fe(SO4)4",
"formula_anonymous": "AB4C6D16",
"energy": -339.79298133,
"energy_per_atom": -6.292462617222221,
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"band_gap": 4.276,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.627000Z",
"spacegroup": 14
},
{
"id": "mp-1639930",
"created_at": "2022-09-04T14:45:17.900360Z",
"structure_string": "Li14 Mn10 O24\n1.0\n5.299126 -0.034644 -2.873446\n0.440357 6.159564 4.772291\n4.450509 -6.090740 6.209215\nLi Mn O\n14 10 24\ndirect\n0.839055 0.333828 0.995882 Li\n0.338609 0.833894 0.495972 Li\n0.677427 0.409112 0.760349 Li\n0.178449 0.909426 0.259944 Li\n0.003728 0.250890 0.235749 Li\n0.503309 0.751420 0.735849 Li\n0.817159 0.590712 0.257478 Li\n0.318359 0.091161 0.756953 Li\n0.346365 0.579309 0.242710 Li\n0.848153 0.079602 0.741878 Li\n0.154392 0.418128 0.752989 Li\n0.655064 0.917986 0.252063 Li\n0.497414 0.255945 0.254272 Li\n0.996878 0.756881 0.754992 Li\n0.833917 0.833714 0.500260 Mn\n0.991820 0.003629 0.003409 Mn\n0.490886 0.503081 0.503502 Mn\n0.674509 0.659090 0.996008 Mn\n0.176134 0.159566 0.495523 Mn\n0.334690 0.333874 0.000523 Mn\n0.498833 0.003538 0.002222 Mn\n0.997374 0.504371 0.503404 Mn\n0.161398 0.661988 0.999473 Mn\n0.663383 0.161422 0.498530 Mn\n0.231850 0.886695 0.895601 O\n0.731244 0.386460 0.396026 O\n0.401926 0.796841 0.115633 O\n0.902037 0.297276 0.615540 O\n0.090503 0.200631 0.887573 O\n0.590133 0.700542 0.387899 O\n0.575070 0.458461 0.115040 O\n0.075275 0.958775 0.614331 O\n0.938144 0.548991 0.876802 O\n0.439429 0.048941 0.376409 O\n0.265467 0.606518 0.607627 O\n0.765590 0.106424 0.107357 O\n0.761943 0.874555 0.884312 O\n0.261704 0.374720 0.384298 O\n0.903537 0.796345 0.115594 O\n0.403587 0.296071 0.615512 O\n0.550148 0.210479 0.895384 O\n0.049962 0.710612 0.394801 O\n0.118252 0.453704 0.106904 O\n0.617713 0.953381 0.607407 O\n0.432638 0.531279 0.882581 O\n0.933859 0.031830 0.382554 O\n0.231241 0.133874 0.117565 O\n0.731440 0.634029 0.617319 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8669272860547994,
"density_atomic": 0.10846591171308753,
"volume": 442.53534812825717,
"volume_molar": 5.552104495216598,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.79704338,
"energy_per_atom": -7.0791050704166665,
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"energy_uncorrected": -306.62904338,
"band_gap": 0.9777,
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"is_magnetic": true,
"total_magnetization": 36.0013477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.692000Z",
"spacegroup": 1
},
{
"id": "mp-706225",
"created_at": "2022-09-04T14:48:28.616194Z",
"structure_string": "Sr6 La2 Mn4 W4 O24\n1.0\n5.817352 0.000000 0.000000\n0.000000 5.794942 0.000000\n0.000000 0.081903 16.176460\nSr La Mn W O\n6 2 4 4 24\ndirect\n0.022653 0.233122 0.999481 Sr\n0.021638 0.241049 0.501373 Sr\n0.477335 0.741289 0.755235 Sr\n0.522653 0.766878 0.000519 Sr\n0.521638 0.758951 0.498627 Sr\n0.977335 0.258711 0.244765 Sr\n0.470289 0.738455 0.241447 La\n0.970289 0.261545 0.758553 La\n0.000045 0.747548 0.877508 Mn\n0.998124 0.751184 0.374501 Mn\n0.500045 0.252452 0.122492 Mn\n0.498124 0.248816 0.625499 Mn\n0.998752 0.752996 0.124915 W\n0.000047 0.750247 0.624284 W\n0.498752 0.247004 0.875085 W\n0.500047 0.249753 0.375716 W\n0.986612 0.671228 0.506946 O\n0.986509 0.666333 0.010187 O\n0.779102 0.018407 0.106944 O\n0.781107 0.999776 0.603664 O\n0.771226 0.033742 0.892777 O\n0.757185 0.040931 0.398097 O\n0.725523 0.540373 0.153266 O\n0.749783 0.530173 0.648597 O\n0.732190 0.503993 0.847801 O\n0.711326 0.508770 0.352165 O\n0.518751 0.172643 0.754761 O\n0.511805 0.158293 0.259326 O\n0.486612 0.328772 0.493054 O\n0.486509 0.333667 0.989813 O\n0.281107 0.000224 0.396336 O\n0.279102 0.981593 0.893056 O\n0.271226 0.966258 0.107223 O\n0.257185 0.959069 0.601903 O\n0.249783 0.469827 0.351403 O\n0.225523 0.459627 0.846734 O\n0.232190 0.496007 0.152199 O\n0.211326 0.491230 0.647835 O\n0.018751 0.827357 0.245239 O\n0.011805 0.841707 0.740674 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"W",
"O"
],
"chemical_system": "La-Mn-O-Sr-W",
"density": 6.524362674381902,
"density_atomic": 0.07335032904440088,
"volume": 545.3281603656741,
"volume_molar": 8.210107355284856,
"formula_full": "Sr6 La2 Mn4 W4 O24",
"formula_reduced": "Sr3LaMn2(WO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -339.80385439,
"energy_per_atom": -8.49509635975,
"energy_above_hull": null,
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"band_gap": 1.5598999999999998,
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"updated_at": "2021-11-28T01:39:22.172000Z",
"spacegroup": 4
},
{
"id": "mp-1666665",
"created_at": "2022-09-04T14:40:19.347789Z",
"structure_string": "Li14 Mn10 O24\n1.0\n0.408400 -5.787706 5.135879\n5.397037 5.765793 2.704932\n-5.865735 0.156766 5.074079\nLi Mn O\n14 10 24\ndirect\n0.166624 0.333279 0.166692 Li\n0.666649 0.833276 0.666695 Li\n0.915543 0.582395 0.415914 Li\n0.417830 0.084347 0.917445 Li\n0.413743 0.581513 0.916335 Li\n0.919540 0.085096 0.417035 Li\n0.314244 0.165473 0.351221 Li\n0.807151 0.664811 0.845363 Li\n0.019123 0.501168 0.982125 Li\n0.526177 0.001827 0.487979 Li\n0.255899 0.251302 0.753287 Li\n0.748934 0.758814 0.259925 Li\n0.584366 0.907873 0.073446 Li\n0.077428 0.415325 0.580054 Li\n0.666659 0.333330 0.666577 Mn\n0.166726 0.833412 0.166546 Mn\n0.491024 0.498392 0.508549 Mn\n0.992396 0.996276 0.007728 Mn\n0.341092 0.670464 0.325724 Mn\n0.842206 0.168165 0.824822 Mn\n0.252736 0.749106 0.749604 Mn\n0.747261 0.248263 0.255394 Mn\n0.080586 0.917682 0.583773 Mn\n0.586056 0.418276 0.077825 Mn\n0.216691 0.982002 0.771446 O\n0.722886 0.482353 0.262049 O\n0.116681 0.684728 0.562000 O\n0.610331 0.184229 0.071282 O\n0.160244 0.065127 0.158863 O\n0.656809 0.564318 0.658368 O\n0.173147 0.601678 0.174494 O\n0.676501 0.102343 0.674956 O\n0.562124 0.653347 0.105256 O\n0.073401 0.150347 0.596777 O\n0.771228 0.013289 0.228066 O\n0.259918 0.516363 0.736562 O\n0.384798 0.830221 0.931918 O\n0.886916 0.331106 0.431584 O\n0.948627 0.836517 0.401350 O\n0.446399 0.335498 0.901647 O\n0.337374 0.900548 0.312535 O\n0.832375 0.423507 0.817833 O\n0.995941 0.766159 0.020793 O\n0.500882 0.243070 0.515429 O\n0.497793 0.756957 0.487299 O\n0.003311 0.229108 0.989026 O\n0.330015 0.437578 0.344324 O\n0.835610 0.909736 0.846082 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8879249044709896,
"density_atomic": 0.1090548873148603,
"volume": 440.1453358198951,
"volume_molar": 5.522119098260163,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.80426343,
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"updated_at": "2021-11-28T01:34:49.074000Z",
"spacegroup": 2
},
{
"id": "mp-1232127",
"created_at": "2022-09-04T14:43:22.825297Z",
"structure_string": "Dy16 Mg8 S32\n1.0\n7.565442 0.000000 0.000000\n0.000000 12.662994 0.000000\n0.000000 0.000000 12.788813\nDy Mg S\n16 8 32\ndirect\n0.882842 0.109122 0.685395 Dy\n0.117158 0.890878 0.185395 Dy\n0.882842 0.390878 0.185395 Dy\n0.117158 0.609122 0.685395 Dy\n0.381775 0.127588 0.326492 Dy\n0.618225 0.872412 0.826492 Dy\n0.381775 0.372412 0.826492 Dy\n0.618225 0.627588 0.326492 Dy\n0.628733 0.133371 0.992326 Dy\n0.371267 0.866629 0.492326 Dy\n0.628733 0.366629 0.492326 Dy\n0.371267 0.633371 0.992326 Dy\n0.128874 0.133774 0.991359 Dy\n0.871126 0.866226 0.491359 Dy\n0.128874 0.366226 0.491359 Dy\n0.871126 0.633774 0.991359 Dy\n0.381319 0.110073 0.691043 Mg\n0.618681 0.889927 0.191043 Mg\n0.381319 0.389927 0.191043 Mg\n0.618681 0.610073 0.691043 Mg\n0.878251 0.125796 0.321166 Mg\n0.121749 0.874204 0.821166 Mg\n0.878251 0.374204 0.821166 Mg\n0.121749 0.625796 0.321166 Mg\n0.877752 0.012864 0.877697 S\n0.122248 0.987136 0.377697 S\n0.877752 0.487136 0.377697 S\n0.122248 0.512864 0.877697 S\n0.377352 0.032603 0.130413 S\n0.622648 0.967397 0.630413 S\n0.377352 0.467397 0.630413 S\n0.622648 0.532603 0.130413 S\n0.373043 0.021544 0.869501 S\n0.626957 0.978456 0.369501 S\n0.373043 0.478456 0.369501 S\n0.626957 0.521544 0.869501 S\n0.873006 0.042097 0.136970 S\n0.126994 0.957903 0.636970 S\n0.873006 0.457903 0.636970 S\n0.126994 0.542097 0.136970 S\n0.879318 0.212361 0.501664 S\n0.120682 0.787639 0.001664 S\n0.879318 0.287639 0.001664 S\n0.120682 0.712361 0.501664 S\n0.379636 0.212903 0.519630 S\n0.620364 0.787097 0.019630 S\n0.379636 0.287097 0.019630 S\n0.620364 0.712903 0.519630 S\n0.129117 0.232146 0.776187 S\n0.870883 0.767854 0.276187 S\n0.129117 0.267854 0.276187 S\n0.870883 0.732146 0.776187 S\n0.632069 0.231498 0.777158 S\n0.367931 0.768502 0.277158 S\n0.632069 0.268502 0.277158 S\n0.367931 0.731498 0.777158 S\n",
"nsites": 56,
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"elements": [
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],
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"density": 5.178102352875192,
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"volume": 1225.1829497352433,
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"formula_full": "Dy16 Mg8 S32",
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"energy": -339.80553734,
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"updated_at": "2021-11-28T01:36:15.540000Z",
"spacegroup": 29
},
{
"id": "mp-1247366",
"created_at": "2022-09-04T14:41:55.483248Z",
"structure_string": "Ti6 Si12 N22\n1.0\n9.722536 0.000000 -0.000000\n0.000000 9.722536 0.000000\n0.000000 0.000000 4.810547\nTi Si N\n6 12 22\ndirect\n0.303067 0.803067 0.935665 Ti\n0.696933 0.196933 0.935665 Ti\n0.196933 0.303067 0.935665 Ti\n0.803067 0.696933 0.935665 Ti\n0.500000 0.500000 0.968800 Ti\n0.000000 -0.000000 0.968800 Ti\n0.417225 0.296953 0.530431 Si\n0.582775 0.703047 0.530431 Si\n0.082775 0.796953 0.530431 Si\n0.917225 0.203047 0.530431 Si\n0.296953 0.582775 0.530431 Si\n0.703047 0.417225 0.530431 Si\n0.796953 0.917225 0.530431 Si\n0.203047 0.082775 0.530431 Si\n0.880331 0.380331 0.049137 Si\n0.119669 0.619669 0.049137 Si\n0.619669 0.880331 0.049137 Si\n0.380331 0.119669 0.049137 Si\n0.318154 0.424824 0.680181 N\n0.681846 0.575176 0.680181 N\n0.181846 0.924824 0.680181 N\n0.818154 0.075176 0.680181 N\n0.424824 0.681846 0.680181 N\n0.575176 0.318154 0.680181 N\n0.924824 0.818154 0.680181 N\n0.075176 0.181846 0.680181 N\n0.410512 0.288089 0.173912 N\n0.589488 0.711911 0.173912 N\n0.089488 0.788089 0.173912 N\n0.910512 0.211911 0.173912 N\n0.288089 0.589488 0.173912 N\n0.711911 0.410512 0.173912 N\n0.788089 0.910512 0.173912 N\n0.211911 0.089488 0.173912 N\n0.842947 0.342947 0.698664 N\n0.157053 0.657053 0.698664 N\n0.657053 0.842947 0.698664 N\n0.342947 0.157053 0.698664 N\n0.500000 -0.000000 0.094707 N\n0.000000 0.500000 0.094707 N\n",
"nsites": 40,
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"formula_full": "Ti6 Si12 N22",
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"energy": -339.8065121000001,
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"updated_at": "2021-11-28T01:35:32.620000Z",
"spacegroup": 100
},
{
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{
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{
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{
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}