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{
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"results": [
{
"id": "mp-38970",
"created_at": "2022-09-04T14:48:26.089481Z",
"structure_string": "Ga4 Te6\n1.0\n6.498262 3.679741 0.000000\n-6.498262 3.679741 0.000000\n0.000000 2.325802 6.938832\nGa Te\n4 6\ndirect\n0.357556 0.524645 0.878148 Ga\n0.719229 0.216819 0.877277 Ga\n0.524645 0.357556 0.378148 Ga\n0.216819 0.719229 0.377277 Ga\n0.988137 0.151771 0.015907 Te\n0.687804 0.529168 0.991012 Te\n0.529168 0.687804 0.491012 Te\n0.320610 0.837598 0.987655 Te\n0.151771 0.988137 0.515907 Te\n0.837598 0.320610 0.487655 Te\n",
"nsites": 10,
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"elements": [
"Ga",
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],
"chemical_system": "Ga-Te",
"density": 5.226649508119199,
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"volume": 331.8416067610577,
"volume_molar": 19.983968659396574,
"formula_full": "Ga4 Te6",
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"energy": -36.72430251,
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"spacegroup": 9
},
{
"id": "mp-1073116",
"created_at": "2022-09-04T14:48:26.087747Z",
"structure_string": "Mg4 Si6\n1.0\n5.272923 0.000000 0.000000\n0.450743 5.968360 0.000000\n0.709425 0.034692 6.168473\nMg Si\n4 6\ndirect\n0.996426 0.740395 0.071121 Mg\n0.757199 0.886255 0.527485 Mg\n0.242801 0.113745 0.472515 Mg\n0.003574 0.259605 0.928879 Mg\n0.809885 0.390882 0.540591 Si\n0.190115 0.609118 0.459409 Si\n0.394136 0.946733 0.853808 Si\n0.576476 0.448978 0.222604 Si\n0.423524 0.551022 0.777396 Si\n0.605864 0.053267 0.146192 Si\n",
"nsites": 10,
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"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2730578008231612,
"density_atomic": 0.051512887134468194,
"volume": 194.1261799963998,
"volume_molar": 11.690551811394158,
"formula_full": "Mg4 Si6",
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"formula_anonymous": "A2B3",
"energy": -37.20625406,
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"total_magnetization": 4.56e-05,
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"updated_at": "2021-11-28T01:39:37.327000Z",
"spacegroup": 2
},
{
"id": "mp-1217557",
"created_at": "2022-09-04T14:48:26.086181Z",
"structure_string": "Tb1 Al1 Ga1\n1.0\n2.223037 -3.850413 0.000000\n2.223037 3.850413 0.000000\n0.000000 0.000000 3.637474\nTb Al Ga\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.500000 Al\n0.666667 0.333333 0.500000 Ga\n",
"nsites": 3,
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"elements": [
"Tb",
"Al",
"Ga"
],
"chemical_system": "Al-Ga-Tb",
"density": 6.816741554374708,
"density_atomic": 0.04817673403215515,
"volume": 62.270721755394945,
"volume_molar": 12.500101721259421,
"formula_full": "Tb1 Al1 Ga1",
"formula_reduced": "TbAlGa",
"formula_anonymous": "ABC",
"energy": -13.13262792,
"energy_per_atom": -4.37754264,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -13.13262792,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:16.206000Z",
"spacegroup": 187
},
{
"id": "mp-555804",
"created_at": "2022-09-04T14:48:26.081813Z",
"structure_string": "Na6 Nd28 Ru12 O72\n1.0\n18.896565 -4.893712 0.000000\n18.896565 4.893712 0.000000\n17.629223 0.000000 8.380876\nNa Nd Ru O\n6 28 12 72\ndirect\n0.553206 0.553206 0.553206 Na\n0.750000 0.750000 0.750000 Na\n0.446794 0.446794 0.446794 Na\n0.053206 0.053206 0.053206 Na\n0.250000 0.250000 0.250000 Na\n0.946794 0.946794 0.946794 Na\n0.040869 0.697605 0.319250 Nd\n0.607826 0.607826 0.607826 Nd\n0.819250 0.197605 0.540869 Nd\n0.998987 0.570565 0.280140 Nd\n0.501013 0.219860 0.929435 Nd\n0.001013 0.429435 0.719860 Nd\n0.540869 0.819250 0.197605 Nd\n0.429435 0.719860 0.001013 Nd\n0.780140 0.070565 0.498987 Nd\n0.802395 0.459131 0.180750 Nd\n0.302395 0.680750 0.959131 Nd\n0.070565 0.498987 0.780140 Nd\n0.219860 0.929435 0.501013 Nd\n0.570565 0.280140 0.998987 Nd\n0.680750 0.959131 0.302395 Nd\n0.459131 0.180750 0.802395 Nd\n0.107826 0.107826 0.107826 Nd\n0.697605 0.319250 0.040869 Nd\n0.498987 0.780140 0.070565 Nd\n0.892174 0.892174 0.892174 Nd\n0.929435 0.501013 0.219860 Nd\n0.959131 0.302395 0.680750 Nd\n0.319250 0.040869 0.697605 Nd\n0.197605 0.540869 0.819250 Nd\n0.180750 0.802395 0.459131 Nd\n0.280140 0.998987 0.570565 Nd\n0.719860 0.001013 0.429435 Nd\n0.392174 0.392174 0.392174 Nd\n0.082800 0.750000 0.417200 Ru\n0.582800 0.917200 0.250000 Ru\n0.250000 0.582800 0.917200 Ru\n0.662314 0.662314 0.662314 Ru\n0.000000 0.000000 0.000000 Ru\n0.417200 0.082800 0.750000 Ru\n0.162314 0.162314 0.162314 Ru\n0.500000 0.500000 0.500000 Ru\n0.837686 0.837686 0.837686 Ru\n0.337686 0.337686 0.337686 Ru\n0.917200 0.250000 0.582800 Ru\n0.750000 0.417200 0.082800 Ru\n0.281355 0.467491 0.080461 O\n0.945045 0.985613 0.315353 O\n0.485185 0.163700 0.428466 O\n0.445045 0.815353 0.485613 O\n0.798001 0.296560 0.232966 O\n0.718645 0.532509 0.919539 O\n0.232966 0.798001 0.296560 O\n0.836300 0.571534 0.514815 O\n0.296560 0.232966 0.798001 O\n0.189600 0.520146 0.252164 O\n0.310400 0.247836 0.979854 O\n0.810400 0.479854 0.747836 O\n0.349686 0.688610 0.523906 O\n0.849686 0.023906 0.188610 O\n0.476094 0.650314 0.311390 O\n0.032509 0.218645 0.419539 O\n0.967491 0.781355 0.580461 O\n0.688610 0.523906 0.349686 O\n0.767034 0.201999 0.703440 O\n0.571534 0.514815 0.836300 O\n0.781355 0.580461 0.967491 O\n0.796560 0.298001 0.732966 O\n0.267034 0.203440 0.701999 O\n0.014815 0.071534 0.336300 O\n0.311390 0.476094 0.650314 O\n0.703440 0.767034 0.201999 O\n0.520146 0.252164 0.189600 O\n0.315353 0.945045 0.985613 O\n0.203440 0.701999 0.267034 O\n0.479854 0.747836 0.810400 O\n0.298001 0.732966 0.796560 O\n0.689600 0.752164 0.020146 O\n0.732966 0.796560 0.298001 O\n0.650314 0.311390 0.476094 O\n0.188610 0.849686 0.023906 O\n0.919539 0.718645 0.532509 O\n0.811390 0.150314 0.976094 O\n0.247836 0.979854 0.310400 O\n0.663700 0.985185 0.928466 O\n0.071534 0.336300 0.014815 O\n0.514387 0.554955 0.184647 O\n0.485613 0.445045 0.815353 O\n0.580461 0.967491 0.781355 O\n0.554955 0.184647 0.514387 O\n0.684647 0.054955 0.014387 O\n0.747836 0.810400 0.479854 O\n0.023906 0.188610 0.849686 O\n0.184647 0.514387 0.554955 O\n0.752164 0.020146 0.689600 O\n0.467491 0.080461 0.281355 O\n0.150314 0.976094 0.811390 O\n0.014387 0.684647 0.054955 O\n0.928466 0.663700 0.985185 O\n0.514815 0.836300 0.571534 O\n0.985185 0.928466 0.663700 O\n0.218645 0.419539 0.032509 O\n0.523906 0.349686 0.688610 O\n0.701999 0.267034 0.203440 O\n0.979854 0.310400 0.247836 O\n0.163700 0.428466 0.485185 O\n0.976094 0.811390 0.150314 O\n0.201999 0.703440 0.767034 O\n0.080461 0.281355 0.467491 O\n0.532509 0.919539 0.718645 O\n0.252164 0.189600 0.520146 O\n0.020146 0.689600 0.752164 O\n0.336300 0.014815 0.071534 O\n0.985613 0.315353 0.945045 O\n0.054955 0.014387 0.684647 O\n0.428466 0.485185 0.163700 O\n0.419539 0.032509 0.218645 O\n0.815353 0.485613 0.445045 O\n",
"nsites": 118,
"nelements": 4,
"elements": [
"Na",
"Nd",
"Ru",
"O"
],
"chemical_system": "Na-Nd-O-Ru",
"density": 7.007877757483943,
"density_atomic": 0.07612745720122491,
"volume": 1550.0320690877004,
"volume_molar": 7.91060279877981,
"formula_full": "Na6 Nd28 Ru12 O72",
"formula_reduced": "Na3Nd14(RuO6)6",
"formula_anonymous": "A3B6C14D36",
"energy": -949.72050286,
"energy_per_atom": -8.04847883779661,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:39.747000Z",
"spacegroup": 167
},
{
"id": "mp-757463",
"created_at": "2022-09-04T14:48:26.081470Z",
"structure_string": "Cs4 Fe4 B4 P8 H4 O36\n1.0\n8.723681 0.000000 0.000000\n0.000000 9.481559 0.000000\n0.000000 2.209529 9.687981\nCs Fe B P H O\n4 4 4 8 4 36\ndirect\n0.391042 0.806209 0.554533 Cs\n0.108958 0.806209 0.054533 Cs\n0.891042 0.193791 0.945467 Cs\n0.608958 0.193791 0.445467 Cs\n0.653611 0.794192 0.929016 Fe\n0.846389 0.794192 0.429016 Fe\n0.153611 0.205808 0.570984 Fe\n0.346389 0.205808 0.070984 Fe\n0.043658 0.659000 0.697387 B\n0.456342 0.659000 0.197387 B\n0.543658 0.341000 0.802613 B\n0.956342 0.341000 0.302613 B\n0.927860 0.925061 0.702132 P\n0.572140 0.925061 0.202132 P\n0.733143 0.581573 0.713806 P\n0.766857 0.581573 0.213806 P\n0.233143 0.418427 0.786194 P\n0.266857 0.418427 0.286194 P\n0.427860 0.074939 0.797868 P\n0.072140 0.074939 0.297868 P\n0.085954 0.601500 0.509738 H\n0.414046 0.601500 0.009738 H\n0.585954 0.398500 0.990262 H\n0.914046 0.398500 0.490262 H\n0.504306 0.926828 0.813022 O\n0.831128 0.900397 0.835470 O\n0.834340 0.912186 0.574411 O\n0.995694 0.926828 0.313022 O\n0.668872 0.900397 0.335470 O\n0.057291 0.803772 0.728249 O\n0.665660 0.912186 0.074411 O\n0.442709 0.803772 0.228249 O\n0.631560 0.660099 0.799719 O\n0.041070 0.681760 0.543604 O\n0.718727 0.640628 0.558111 O\n0.185001 0.582699 0.753557 O\n0.905327 0.578864 0.761504 O\n0.868440 0.660099 0.299719 O\n0.458930 0.681760 0.043604 O\n0.781273 0.640628 0.058111 O\n0.314999 0.582699 0.253557 O\n0.594673 0.578864 0.261504 O\n0.405327 0.421136 0.738496 O\n0.685001 0.417301 0.746443 O\n0.218727 0.359372 0.941889 O\n0.541070 0.318240 0.956396 O\n0.131560 0.339901 0.700281 O\n0.094673 0.421136 0.238496 O\n0.814999 0.417301 0.246443 O\n0.281273 0.359372 0.441889 O\n0.958930 0.318240 0.456396 O\n0.368440 0.339901 0.200281 O\n0.557291 0.196228 0.771751 O\n0.334340 0.087814 0.925589 O\n0.942709 0.196228 0.271751 O\n0.331128 0.099603 0.664530 O\n0.004306 0.073172 0.686978 O\n0.165660 0.087814 0.425589 O\n0.168872 0.099603 0.164530 O\n0.495694 0.073172 0.186978 O\n",
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],
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"formula_full": "Cs4 Fe4 B4 P8 H4 O36",
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"energy": -447.27692791,
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"spacegroup": 14
},
{
"id": "mp-1232240",
"created_at": "2022-09-04T14:48:26.079933Z",
"structure_string": "La4 Mg2 S8\n1.0\n-4.235022 4.235022 4.490930\n4.235022 -4.235022 4.490930\n4.235022 4.235022 -4.490930\nLa Mg S\n4 2 8\ndirect\n0.875000 0.758077 0.383077 La\n0.508077 0.125000 0.883077 La\n0.375000 0.491923 0.616923 La\n0.241923 0.625000 0.116923 La\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.507522 0.375422 0.269010 S\n0.761489 0.492478 0.867900 S\n0.106411 0.238511 0.730990 S\n0.624578 0.893589 0.132100 S\n0.242478 0.011489 0.367900 S\n0.988511 0.356411 0.230990 S\n0.643589 0.874578 0.632100 S\n0.125422 0.757522 0.769010 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.436285205247344,
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"volume": 322.1867074052792,
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"formula_full": "La4 Mg2 S8",
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"energy": -86.44692291,
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"spacegroup": 122
},
{
"id": "mp-636559",
"created_at": "2022-09-04T14:48:26.077141Z",
"structure_string": "Cd2 C8 N12\n1.0\n7.620516 0.000000 0.000000\n0.000000 6.369790 0.000000\n0.000000 6.010505 7.802061\nCd C N\n2 8 12\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.855250 0.389778 0.340206 C\n0.366247 0.903011 0.868329 C\n0.633753 0.096989 0.131671 C\n0.144750 0.610222 0.659794 C\n0.355250 0.610222 0.159794 C\n0.644750 0.389778 0.840206 C\n0.133753 0.903011 0.368329 C\n0.866247 0.096989 0.631671 C\n0.588190 0.013063 0.269988 N\n0.696464 0.170590 0.984924 N\n0.088190 0.986937 0.230012 N\n0.391573 0.418528 0.296888 N\n0.911810 0.013063 0.769988 N\n0.411810 0.986937 0.730012 N\n0.803536 0.170590 0.484924 N\n0.108427 0.418528 0.796888 N\n0.891573 0.581472 0.203112 N\n0.608427 0.581472 0.703112 N\n0.196464 0.829410 0.515076 N\n0.303536 0.829410 0.015076 N\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.144018179363461,
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"volume": 378.72051875029865,
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"formula_full": "Cd2 C8 N12",
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"spacegroup": 14
},
{
"id": "mp-1226940",
"created_at": "2022-09-04T14:48:26.075332Z",
"structure_string": "Cd2 Te1 Se1\n1.0\n7.513116 -2.270961 0.000000\n7.513116 2.270961 0.000000\n6.826681 0.000000 3.873061\nCd Te Se\n2 1 1\ndirect\n0.995048 0.995048 0.995048 Cd\n0.504965 0.504965 0.504965 Cd\n0.375817 0.375817 0.375817 Te\n0.874170 0.874170 0.874170 Se\n",
"nsites": 4,
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"density": 5.419971639673837,
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"volume": 132.16428262918888,
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"formula_full": "Cd2 Te1 Se1",
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"energy": -11.45211768,
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"spacegroup": 160
},
{
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