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{
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"results": [
{
"id": "mp-21021",
"created_at": "2022-09-04T14:40:09.136548Z",
"structure_string": "Mo6 Se8\n1.0\n4.706624 -4.843180 0.000000\n4.706624 4.843180 0.000000\n-0.277073 0.000000 6.747736\nMo Se\n6 8\ndirect\n0.453755 0.585869 0.774286 Mo\n0.774286 0.453755 0.585869 Mo\n0.585869 0.774286 0.453755 Mo\n0.546245 0.414131 0.225714 Mo\n0.225714 0.546245 0.414131 Mo\n0.414131 0.225714 0.546245 Mo\n0.783586 0.783586 0.783586 Se\n0.216414 0.216414 0.216414 Se\n0.256974 0.871803 0.618578 Se\n0.618578 0.256974 0.871803 Se\n0.871803 0.618578 0.256974 Se\n0.743026 0.128197 0.381422 Se\n0.381422 0.743026 0.128197 Se\n0.128197 0.381423 0.743026 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.516933641366628,
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"volume": 307.6296516450482,
"volume_molar": 13.232779029687473,
"formula_full": "Mo6 Se8",
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"spacegroup": 148
},
{
"id": "mp-1198778",
"created_at": "2022-09-04T14:40:09.143919Z",
"structure_string": "Te24 Ru4 Br32\n1.0\n17.126028 0.000000 0.000000\n0.000000 9.833324 0.000000\n0.000000 7.674837 12.957817\nTe Ru Br\n24 4 32\ndirect\n0.422720 0.035120 0.362166 Te\n0.077280 0.035120 0.862166 Te\n0.577280 0.964880 0.637834 Te\n0.922720 0.964880 0.137834 Te\n0.577114 0.230253 0.429464 Te\n0.922886 0.230253 0.929464 Te\n0.422886 0.769747 0.570536 Te\n0.077114 0.769747 0.070536 Te\n0.589849 0.799889 0.528235 Te\n0.910151 0.799889 0.028235 Te\n0.410151 0.200111 0.471765 Te\n0.089849 0.200111 0.971765 Te\n0.559987 0.304242 0.151033 Te\n0.940013 0.304242 0.651033 Te\n0.440013 0.695758 0.848967 Te\n0.059987 0.695758 0.348967 Te\n0.732431 0.061407 0.323365 Te\n0.767569 0.061407 0.823365 Te\n0.267569 0.938593 0.676635 Te\n0.232431 0.938593 0.176635 Te\n0.578369 0.884053 0.250707 Te\n0.921631 0.884053 0.750707 Te\n0.421631 0.115947 0.749293 Te\n0.078369 0.115947 0.249293 Te\n0.578025 0.055357 0.339142 Ru\n0.921975 0.055357 0.839142 Ru\n0.421975 0.944643 0.660858 Ru\n0.078025 0.944643 0.160858 Ru\n0.412780 0.380009 0.168055 Br\n0.087220 0.380009 0.668055 Br\n0.587220 0.619991 0.831945 Br\n0.912780 0.619991 0.331945 Br\n0.611747 0.540498 0.164187 Br\n0.888253 0.540498 0.664187 Br\n0.388253 0.459502 0.835813 Br\n0.111747 0.459502 0.335813 Br\n0.719202 0.233259 0.105552 Br\n0.780798 0.233259 0.605552 Br\n0.280798 0.766741 0.894448 Br\n0.219202 0.766741 0.394448 Br\n0.785220 0.307828 0.320028 Br\n0.714780 0.307828 0.820028 Br\n0.214780 0.692172 0.679972 Br\n0.285220 0.692172 0.179972 Br\n0.759118 0.890681 0.531306 Br\n0.740882 0.890681 0.031306 Br\n0.240882 0.109319 0.468694 Br\n0.259118 0.109319 0.968694 Br\n0.700281 0.697617 0.366361 Br\n0.799719 0.697617 0.866361 Br\n0.299719 0.302383 0.633639 Br\n0.200281 0.302383 0.133639 Br\n0.472258 0.673349 0.352823 Br\n0.027742 0.673349 0.852823 Br\n0.527742 0.326651 0.647177 Br\n0.972258 0.326651 0.147177 Br\n0.472208 0.081910 0.100689 Br\n0.027792 0.081910 0.600689 Br\n0.527792 0.918090 0.899311 Br\n0.972208 0.918090 0.399311 Br\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Te",
"Ru",
"Br"
],
"chemical_system": "Br-Ru-Te",
"density": 4.583708150732487,
"density_atomic": 0.02749554987244482,
"volume": 2182.171306933204,
"volume_molar": 21.902237954641535,
"formula_full": "Te24 Ru4 Br32",
"formula_reduced": "Te6RuBr8",
"formula_anonymous": "AB6C8",
"energy": -202.02330691,
"energy_per_atom": -3.3670551151666666,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -184.93530691,
"band_gap": 1.4039,
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"updated_at": "2021-11-28T01:34:47.488000Z",
"spacegroup": 14
},
{
"id": "mp-1519771",
"created_at": "2022-09-04T14:40:09.146870Z",
"structure_string": "Sr2 Tb1 Ti1 O6\n1.0\n-0.000000 -4.180379 -4.180379\n4.180379 -0.000000 -4.180379\n4.180379 -4.180379 -0.000000\nSr Tb Ti O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 -0.000000 Tb\n0.500000 0.500000 0.500000 Ti\n0.734283 0.265717 0.265717 O\n0.265717 0.734283 0.734283 O\n0.734283 0.265717 0.734283 O\n0.265717 0.734283 0.265717 O\n0.734283 0.734283 0.265717 O\n0.265717 0.265717 0.734283 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Tb",
"Ti",
"O"
],
"chemical_system": "O-Sr-Tb-Ti",
"density": 5.432830388278573,
"density_atomic": 0.06844205361021781,
"volume": 146.1089998402252,
"volume_molar": 8.798889633406539,
"formula_full": "Sr2 Tb1 Ti1 O6",
"formula_reduced": "Sr2TbTiO6",
"formula_anonymous": "ABC2D6",
"energy": -78.5867624,
"energy_per_atom": -7.858676239999999,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.607000Z",
"spacegroup": 225
},
{
"id": "mp-754103",
"created_at": "2022-09-04T14:40:09.152563Z",
"structure_string": "Ca2 Ni2 O6\n1.0\n2.597508 -4.499016 0.000000\n2.597508 4.499016 0.000000\n0.000000 0.000000 4.788972\nCa Ni O\n2 2 6\ndirect\n0.333333 0.666667 0.265525 Ca\n0.666667 0.333333 0.765525 Ca\n0.000000 0.000000 0.985477 Ni\n0.000000 0.000000 0.485477 Ni\n0.159217 0.840783 0.733844 O\n0.159217 0.318435 0.733844 O\n0.318435 0.159217 0.233844 O\n0.681565 0.840783 0.733844 O\n0.840783 0.681565 0.233844 O\n0.840783 0.159217 0.233844 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O",
"density": 4.354802652635339,
"density_atomic": 0.08934150725100526,
"volume": 111.93005701039907,
"volume_molar": 6.74058558591448,
"formula_full": "Ca2 Ni2 O6",
"formula_reduced": "CaNiO3",
"formula_anonymous": "ABC3",
"energy": -62.78667972,
"energy_per_atom": -6.278667972,
"energy_above_hull": null,
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"energy_uncorrected": -53.58267972,
"band_gap": 1.2293000000000005,
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"updated_at": "2021-11-28T01:34:46.136000Z",
"spacegroup": 186
},
{
"id": "mp-1234141",
"created_at": "2022-09-04T14:40:09.157014Z",
"structure_string": "Mg1 Zn4 Se8 O20\n1.0\n6.269266 -0.120610 -0.226387\n-0.145814 6.937810 0.275873\n-0.388971 0.411506 11.006386\nMg Zn Se O\n1 4 8 20\ndirect\n0.981841 0.113561 0.759722 Mg\n0.698921 0.055703 0.964208 Zn\n0.254963 0.464357 0.553784 Zn\n0.184185 0.039209 0.080288 Zn\n0.743758 0.484956 0.438230 Zn\n0.026495 0.458966 0.889483 Se\n0.501071 0.130302 0.657393 Se\n0.045008 0.817871 0.625617 Se\n0.514296 0.637307 0.846359 Se\n0.926564 0.645168 0.161302 Se\n0.444273 0.865480 0.339360 Se\n0.008620 0.126059 0.347708 Se\n0.491257 0.371533 0.163620 Se\n0.863471 0.989831 0.573229 O\n0.285047 0.532979 0.950217 O\n0.247268 0.992511 0.419327 O\n0.689280 0.521267 0.082420 O\n0.256926 0.215505 0.693217 O\n0.679866 0.202985 0.777378 O\n0.975470 0.810722 0.777309 O\n0.393291 0.635648 0.706242 O\n0.821541 0.697749 0.292026 O\n0.299833 0.814151 0.206809 O\n0.106635 0.211145 0.211818 O\n0.634480 0.295178 0.293050 O\n0.038470 0.331230 0.424694 O\n0.493433 0.169230 0.074059 O\n0.906680 0.861199 0.071003 O\n0.440810 0.649455 0.425962 O\n0.961677 0.590789 0.570523 O\n0.485603 0.868005 0.887342 O\n0.013826 0.184613 0.937797 O\n0.538268 0.321818 0.548507 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Se",
"O"
],
"chemical_system": "Mg-O-Se-Zn",
"density": 4.30627986891077,
"density_atomic": 0.06914863874934635,
"volume": 477.2328218870678,
"volume_molar": 8.708979480896762,
"formula_full": "Mg1 Zn4 Se8 O20",
"formula_reduced": "MgZn4(Se2O5)4",
"formula_anonymous": "AB4C8D20",
"energy": -179.46315171,
"energy_per_atom": -5.438277324545455,
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"updated_at": "2021-11-28T01:34:46.076000Z",
"spacegroup": 1
},
{
"id": "mp-1187829",
"created_at": "2022-09-04T14:40:09.467181Z",
"structure_string": "Y3 Th1\n1.0\n-2.551620 2.551620 5.009323\n2.551620 -2.551620 5.009323\n2.551620 2.551620 -5.009323\nY Th\n3 1\ndirect\n0.750000 0.250000 0.500000 Y\n0.250000 0.750000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Th\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Th-Y",
"density": 6.348423182394248,
"density_atomic": 0.030661187367205484,
"volume": 130.45809192237317,
"volume_molar": 19.640924820938753,
"formula_full": "Y3 Th1",
"formula_reduced": "Y3Th",
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"energy": -26.58767004,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:54.271000Z",
"spacegroup": 139
},
{
"id": "mp-1202023",
"created_at": "2022-09-04T14:40:09.148902Z",
"structure_string": "Zn18 S18\n1.0\n-1.937010 -3.355000 0.000000\n1.937010 -3.355000 0.000000\n0.000000 -2.236666 56.345196\nZn S\n18 18\ndirect\n0.999996 0.999996 0.000012 Zn\n0.944439 0.944439 0.166683 Zn\n0.888885 0.888885 0.333344 Zn\n0.833328 0.833328 0.500016 Zn\n0.759259 0.759259 0.722224 Zn\n0.722213 0.722213 0.833362 Zn\n0.648152 0.648152 0.055544 Zn\n0.592583 0.592583 0.222251 Zn\n0.518519 0.518519 0.444444 Zn\n0.462957 0.462957 0.611128 Zn\n0.407408 0.407408 0.777777 Zn\n0.351852 0.351852 0.944444 Zn\n0.296299 0.296299 0.111102 Zn\n0.240736 0.240736 0.277791 Zn\n0.203695 0.203695 0.388916 Zn\n0.148145 0.148145 0.555565 Zn\n0.111100 0.111100 0.666700 Zn\n0.037039 0.037039 0.888884 Zn\n0.986117 0.986117 0.041649 S\n0.930565 0.930565 0.208305 S\n0.874993 0.874993 0.375020 S\n0.819458 0.819458 0.541627 S\n0.745399 0.745399 0.763804 S\n0.708345 0.708345 0.874965 S\n0.634269 0.634269 0.097192 S\n0.578716 0.578716 0.263851 S\n0.504641 0.504641 0.486076 S\n0.449072 0.449072 0.652784 S\n0.393518 0.393518 0.819446 S\n0.337959 0.337959 0.986124 S\n0.282419 0.282419 0.152743 S\n0.226878 0.226878 0.319365 S\n0.189818 0.189818 0.430545 S\n0.134289 0.134289 0.597132 S\n0.097232 0.097232 0.708303 S\n0.023176 0.023176 0.930473 S\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.978314512404247,
"density_atomic": 0.04915766253468311,
"volume": 732.3375063775716,
"volume_molar": 12.250665408980927,
"formula_full": "Zn18 S18",
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"energy": -134.96344652,
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"total_magnetization": 7.43e-05,
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"updated_at": "2021-11-28T01:34:45.518000Z",
"spacegroup": 160
},
{
"id": "mp-31259",
"created_at": "2022-09-04T14:40:09.153579Z",
"structure_string": "Bi4 I12 O36\n1.0\n6.114178 0.000000 0.000000\n0.000000 8.975158 0.000000\n0.000000 7.187320 15.427325\nBi I O\n4 12 36\ndirect\n0.717856 0.347742 0.605355 Bi\n0.217856 0.652258 0.894645 Bi\n0.282144 0.652258 0.394645 Bi\n0.782144 0.347742 0.105355 Bi\n0.903482 0.915003 0.698646 I\n0.403482 0.084997 0.801354 I\n0.096518 0.084997 0.301354 I\n0.596518 0.915003 0.198646 I\n0.362916 0.143398 0.520745 I\n0.862916 0.856602 0.979255 I\n0.637084 0.856602 0.479255 I\n0.137084 0.143398 0.020745 I\n0.815932 0.432389 0.354107 I\n0.315932 0.567611 0.145893 I\n0.184068 0.567611 0.645893 I\n0.684068 0.432389 0.854107 I\n0.178282 0.845143 0.745060 O\n0.678282 0.154857 0.754940 O\n0.821718 0.154857 0.254940 O\n0.321718 0.845143 0.245060 O\n0.913442 0.834618 0.616280 O\n0.413442 0.165382 0.883720 O\n0.086558 0.165382 0.383720 O\n0.586558 0.834618 0.116280 O\n0.993214 0.130012 0.633919 O\n0.493214 0.869988 0.866081 O\n0.006786 0.869988 0.366081 O\n0.506786 0.130012 0.133919 O\n0.528594 0.096533 0.619790 O\n0.028594 0.903467 0.880210 O\n0.471406 0.903467 0.380210 O\n0.971406 0.096533 0.119790 O\n0.600504 0.395895 0.963709 O\n0.100504 0.604105 0.536291 O\n0.399496 0.604105 0.036291 O\n0.899496 0.395895 0.463709 O\n0.446006 0.562910 0.801421 O\n0.946006 0.437090 0.698579 O\n0.553994 0.437090 0.198579 O\n0.053994 0.562910 0.301421 O\n0.886699 0.601539 0.828681 O\n0.386699 0.398461 0.671319 O\n0.113301 0.398461 0.171319 O\n0.613301 0.601539 0.328681 O\n0.103003 0.366351 0.990302 O\n0.603003 0.633649 0.509698 O\n0.896997 0.633649 0.009698 O\n0.396997 0.366351 0.490302 O\n0.917767 0.142380 0.944975 O\n0.417767 0.857620 0.555025 O\n0.082233 0.857620 0.055025 O\n0.582233 0.142380 0.444975 O\n",
"nsites": 52,
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"elements": [
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"I",
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"density": 5.756386393742587,
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"volume": 846.5854681617598,
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"formula_full": "Bi4 I12 O36",
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"energy": -264.33468535000003,
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},
{
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