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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=12159",
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"results": [
{
"id": "mp-1235142",
"created_at": "2022-09-04T14:47:23.840807Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.089313 4.379273 -0.000500\n-4.088616 -4.378625 0.000104\n-2.044273 2.188985 8.445207\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.396361 0.999033 0.195219 Sr\n0.908211 0.500880 0.195145 Sr\n0.052228 0.545583 0.803473 Sr\n0.644088 0.955081 0.803652 Sr\n0.355962 0.249750 0.786603 Li\n0.488056 0.495390 0.022919 Mn\n0.988486 0.004525 0.023309 Mn\n0.507539 0.249976 0.485141 Cu\n0.504893 0.749917 0.490192 Cu\n0.004495 0.250027 0.490721 Cu\n0.184987 0.006581 0.644582 S\n0.669282 0.493385 0.645078 S\n0.333981 0.490997 0.349191 S\n0.816606 0.008821 0.349186 S\n0.249525 0.249551 0.000566 O\n0.750315 0.750434 0.999381 O\n0.751298 0.250371 0.997006 O\n0.247852 0.749698 0.004349 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
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],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.667991881842641,
"density_atomic": 0.05951632863330666,
"volume": 302.4380100947087,
"volume_molar": 10.118468155359094,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -107.0215794,
"energy_per_atom": -5.9456432999999995,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -98.9255794,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.0012391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.986000Z",
"spacegroup": 5
},
{
"id": "mp-1236434",
"created_at": "2022-09-04T14:47:28.981384Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.037972 4.317452 -0.000371\n-4.029744 -4.309507 0.001493\n-2.020243 2.156811 8.876700\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.455293 0.965575 0.167885 Sr\n0.877047 0.534023 0.167629 Sr\n0.089477 0.520360 0.789404 Sr\n0.620834 0.979663 0.790020 Sr\n0.120269 0.249970 0.260420 Li\n0.501056 0.484979 0.969158 Mn\n0.030061 0.015005 0.968861 Mn\n0.502475 0.249360 0.497768 Cu\n0.502018 0.749422 0.497204 Cu\n0.984081 0.251618 0.525885 Cu\n0.175278 0.014825 0.666857 S\n0.657448 0.486414 0.667313 S\n0.325587 0.495309 0.371169 S\n0.803987 0.003570 0.369848 S\n0.219950 0.249909 0.060146 O\n0.753841 0.750067 0.992291 O\n0.757983 0.250011 0.984045 O\n0.258730 0.749919 0.982668 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
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"Mn",
"Cu",
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"O"
],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.570123565337172,
"density_atomic": 0.05826851950352113,
"volume": 308.9146618683571,
"volume_molar": 10.33515320332806,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -106.95428245,
"energy_per_atom": -5.941904580555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.85828245,
"band_gap": 0.3556999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0006331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.583000Z",
"spacegroup": 5
},
{
"id": "mp-1235654",
"created_at": "2022-09-04T14:47:30.918258Z",
"structure_string": "Sr2 Li1 Pr2 Fe2 Ru2 O12\n1.0\n0.023045 -5.664160 0.118948\n-5.648898 0.025880 0.022766\n0.029496 0.158946 -8.136352\nSr Li Pr Fe Ru O\n2 1 2 2 2 12\ndirect\n0.472378 0.491405 0.760390 Sr\n0.991357 0.010533 0.246971 Sr\n0.181888 0.960358 0.571102 Li\n0.925459 0.018873 0.822190 Pr\n0.476082 0.492916 0.253279 Pr\n0.989913 0.508701 0.014265 Fe\n0.562150 0.005472 0.489936 Fe\n0.028661 0.504110 0.500143 Ru\n0.483044 0.994753 0.001965 Ru\n0.003310 0.421401 0.737358 O\n0.480819 0.045756 0.740295 O\n0.029109 0.570358 0.254687 O\n0.525047 0.922212 0.249356 O\n0.247721 0.224658 0.445486 O\n0.743387 0.249781 0.032876 O\n0.719756 0.727065 0.976045 O\n0.343431 0.696937 0.506808 O\n0.865927 0.837289 0.547589 O\n0.210123 0.766357 0.961442 O\n0.239839 0.256695 0.034893 O\n0.730596 0.306276 0.452927 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Pr",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Li-O-Pr-Ru-Sr",
"density": 6.188762207091044,
"density_atomic": 0.08070180719653308,
"volume": 260.2172210203262,
"volume_molar": 7.4622130150496915,
"formula_full": "Sr2 Li1 Pr2 Fe2 Ru2 O12",
"formula_reduced": "Sr2LiPr2Fe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.51571884,
"energy_per_atom": -7.548367563809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.75971884,
"band_gap": 0.0051999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9885644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.278000Z",
"spacegroup": 1
},
{
"id": "mp-1232976",
"created_at": "2022-09-04T14:41:36.302867Z",
"structure_string": "Sr2 Li1 Pr2 Fe2 Ru2 O12\n1.0\n0.060082 -5.736705 -0.112289\n-5.630161 0.056060 0.062802\n0.092068 -0.155838 -8.125614\nSr Li Pr Fe Ru O\n2 1 2 2 2 12\ndirect\n0.442121 0.501775 0.689039 Sr\n0.977124 0.011057 0.261701 Sr\n0.729786 0.464828 0.888181 Li\n0.026848 0.984672 0.759656 Pr\n0.475003 0.477299 0.247658 Pr\n0.049275 0.499912 0.023804 Fe\n0.499807 0.003131 0.497097 Fe\n0.984129 0.510613 0.500639 Ru\n0.514117 0.992873 0.000380 Ru\n0.984649 0.408748 0.743957 O\n0.484276 0.081710 0.756807 O\n0.027694 0.575075 0.264892 O\n0.516943 0.903043 0.247634 O\n0.241965 0.257623 0.460252 O\n0.739372 0.267663 0.059768 O\n0.790843 0.780095 0.957931 O\n0.234675 0.770623 0.537080 O\n0.759201 0.780757 0.547838 O\n0.294650 0.727670 0.942035 O\n0.253819 0.214082 0.053291 O\n0.711797 0.286751 0.452030 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Pr",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Li-O-Pr-Ru-Sr",
"density": 6.1399052601035695,
"density_atomic": 0.08006470986041687,
"volume": 262.28784237913254,
"volume_molar": 7.521591935446807,
"formula_full": "Sr2 Li1 Pr2 Fe2 Ru2 O12",
"formula_reduced": "Sr2LiPr2Fe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.43462702,
"energy_per_atom": -7.544506048571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.67862702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9972393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.180000Z",
"spacegroup": 1
},
{
"id": "mp-1235879",
"created_at": "2022-09-04T14:41:16.885150Z",
"structure_string": "Sr2 Li1 Pr2 Fe2 Ru2 O12\n1.0\n0.109661 -5.906955 -0.078309\n-5.518335 0.114707 0.057899\n0.080511 -0.108215 -7.937308\nSr Li Pr Fe Ru O\n2 1 2 2 2 12\ndirect\n0.551855 0.510939 0.754901 Sr\n0.903629 0.033841 0.220557 Sr\n0.215384 0.867533 0.361643 Li\n0.071344 0.984963 0.747466 Pr\n0.436222 0.451650 0.250213 Pr\n0.996060 0.510254 0.996459 Fe\n0.548669 0.985147 0.515132 Fe\n0.000848 0.489654 0.500694 Ru\n0.493991 0.997208 0.996929 Ru\n0.980852 0.408004 0.746548 O\n0.482406 0.068218 0.748945 O\n0.039345 0.591988 0.253797 O\n0.501233 0.899742 0.254531 O\n0.195055 0.192953 0.449396 O\n0.701568 0.304311 0.040722 O\n0.790123 0.802192 0.952165 O\n0.300708 0.699282 0.543744 O\n0.814572 0.794793 0.544543 O\n0.275342 0.717014 0.953743 O\n0.213193 0.214295 0.033369 O\n0.701885 0.297447 0.451172 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Pr",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Li-O-Pr-Ru-Sr",
"density": 6.228520690211466,
"density_atomic": 0.08122026005218402,
"volume": 258.55617781213084,
"volume_molar": 7.414579510248766,
"formula_full": "Sr2 Li1 Pr2 Fe2 Ru2 O12",
"formula_reduced": "Sr2LiPr2Fe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -159.43446067,
"energy_per_atom": -7.5921171747619045,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -146.67846067,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0113972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.056000Z",
"spacegroup": 1
},
{
"id": "mp-1235305",
"created_at": "2022-09-04T14:47:21.080520Z",
"structure_string": "Sr2 Li1 Pr2 Fe2 Ru2 O12\n1.0\n-0.091341 -5.939375 0.061514\n-5.515182 -0.095138 0.061520\n0.086322 0.085416 -7.934650\nSr Li Pr Fe Ru O\n2 1 2 2 2 12\ndirect\n0.563406 0.512056 0.753510 Sr\n0.945314 0.041516 0.251399 Sr\n0.728989 0.643834 0.136538 Li\n0.066441 0.984307 0.744330 Pr\n0.398955 0.464904 0.279747 Pr\n0.044728 0.512551 0.983311 Fe\n0.508838 0.993089 0.504904 Fe\n0.990026 0.502289 0.502886 Ru\n0.504996 0.011493 0.000990 Ru\n0.989331 0.413404 0.750400 O\n0.471835 0.072416 0.753779 O\n0.007126 0.577288 0.244390 O\n0.531948 0.889349 0.248799 O\n0.209934 0.204493 0.466209 O\n0.679913 0.314807 0.055757 O\n0.812523 0.812042 0.952774 O\n0.280190 0.708381 0.539777 O\n0.793892 0.799115 0.548008 O\n0.298027 0.721510 0.955914 O\n0.215005 0.212996 0.045715 O\n0.696674 0.298635 0.464198 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
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"Li",
"Pr",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Li-O-Pr-Ru-Sr",
"density": 6.199065204120832,
"density_atomic": 0.08083615885717561,
"volume": 259.7847336747358,
"volume_molar": 7.449810635658909,
"formula_full": "Sr2 Li1 Pr2 Fe2 Ru2 O12",
"formula_reduced": "Sr2LiPr2Fe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -159.28442266,
"energy_per_atom": -7.584972507619047,
"energy_above_hull": null,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.583000Z",
"spacegroup": 1
},
{
"id": "mp-1203018",
"created_at": "2022-09-04T14:48:15.280906Z",
"structure_string": "Sr8 Li4 Ta4 Al4 N16 O2\n1.0\n10.090111 0.000000 0.000000\n0.000000 6.052111 0.000000\n0.000000 5.504155 9.481740\nSr Li Ta Al N O\n8 4 4 4 16 2\ndirect\n0.760317 0.432658 0.069407 Sr\n0.739683 0.432658 0.569407 Sr\n0.239683 0.567342 0.930593 Sr\n0.260317 0.567342 0.430593 Sr\n0.934551 0.767749 0.697040 Sr\n0.565449 0.767749 0.197040 Sr\n0.065449 0.232251 0.302960 Sr\n0.434551 0.232251 0.802960 Sr\n0.006546 0.809971 0.996635 Li\n0.493454 0.809971 0.496635 Li\n0.993454 0.190029 0.003365 Li\n0.506546 0.190029 0.503365 Li\n0.597531 0.773241 0.760625 Ta\n0.902469 0.773241 0.260625 Ta\n0.402469 0.226759 0.239375 Ta\n0.097531 0.226759 0.739375 Ta\n0.755825 0.117709 0.899701 Al\n0.744175 0.117709 0.399701 Al\n0.244175 0.882291 0.100299 Al\n0.255825 0.882291 0.600299 Al\n0.634227 0.887578 0.896156 N\n0.865773 0.887578 0.396156 N\n0.365773 0.112422 0.103844 N\n0.134227 0.112422 0.603844 N\n0.666288 0.430035 0.833319 N\n0.833712 0.430035 0.333319 N\n0.333712 0.569965 0.166681 N\n0.166288 0.569965 0.666681 N\n0.811272 0.990363 0.085057 N\n0.688728 0.990363 0.585057 N\n0.188728 0.009637 0.914943 N\n0.311272 0.009637 0.414943 N\n0.910004 0.193030 0.787743 N\n0.589996 0.193030 0.287743 N\n0.089996 0.806970 0.212257 N\n0.410004 0.806970 0.712257 N\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
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"Li",
"Ta",
"Al",
"N",
"O"
],
"chemical_system": "Al-Li-N-O-Sr-Ta",
"density": 5.209607772044781,
"density_atomic": 0.06562853741211169,
"volume": 579.0164080814504,
"volume_molar": 9.176100820568672,
"formula_full": "Sr8 Li4 Ta4 Al4 N16 O2",
"formula_reduced": "Sr4Li2Ta2Al2N8O",
"formula_anonymous": "AB2C2D2E4F8",
"energy": -283.72032335,
"energy_per_atom": -7.466324298684211,
"energy_above_hull": null,
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"energy_uncorrected": -276.57032335,
"band_gap": 2.5814,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:39.976000Z",
"spacegroup": 14
},
{
"id": "mp-1233888",
"created_at": "2022-09-04T14:42:49.531739Z",
"structure_string": "Sr4 Mg1 Mn2 Cu3 S4 O4\n1.0\n-4.076310 4.559881 -0.000936\n-4.113977 -4.594760 -0.000061\n-2.036995 2.279494 8.606652\nSr Mg Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.336982 0.059462 0.191415 Sr\n0.972931 0.443059 0.191653 Sr\n0.091721 0.505236 0.803611 Sr\n0.604140 0.994330 0.803708 Sr\n0.640364 0.749003 0.216065 Mg\n0.522330 0.497929 0.956200 Mn\n0.020663 0.002123 0.957067 Mn\n0.493697 0.249463 0.512930 Cu\n0.487944 0.750516 0.523469 Cu\n0.993406 0.249649 0.511234 Cu\n0.185482 0.992159 0.658628 S\n0.655550 0.507770 0.658254 S\n0.326032 0.479996 0.373910 S\n0.799511 0.019470 0.372472 S\n0.249492 0.250467 0.000085 O\n0.754098 0.749309 0.992805 O\n0.754201 0.249707 0.990171 O\n0.246869 0.750349 0.007751 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Sr",
"Mg",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Mg-Mn-O-S-Sr",
"density": 4.464638284087247,
"density_atomic": 0.05578427890100128,
"volume": 322.67155468557854,
"volume_molar": 10.795408453136622,
"formula_full": "Sr4 Mg1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4MgMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -103.89760101,
"energy_per_atom": -5.772088945,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.477000Z",
"spacegroup": 5
},
{
"id": "mp-1218475",
"created_at": "2022-09-04T14:40:18.021587Z",
"structure_string": "Sr4 Mg1 Ti1 Fe2 As2 O6\n1.0\n4.015363 0.000000 0.000000\n0.000000 4.015363 0.000000\n0.000000 0.000000 16.837343\nSr Mg Ti Fe As O\n4 1 1 2 2 6\ndirect\n0.000000 0.000000 0.791114 Sr\n0.500000 0.500000 0.194864 Sr\n0.000000 0.000000 0.599480 Sr\n0.500000 0.500000 0.426327 Sr\n0.500000 0.500000 0.683461 Mg\n0.000000 0.000000 0.311367 Ti\n0.000000 0.500000 0.004184 Fe\n0.500000 0.000000 0.004184 Fe\n0.500000 0.500000 0.908581 As\n0.000000 0.000000 0.105115 As\n0.000000 0.500000 0.703521 O\n0.500000 0.000000 0.703521 O\n0.500000 0.000000 0.293383 O\n0.000000 0.500000 0.293383 O\n0.500000 0.500000 0.559503 O\n0.000000 0.000000 0.418012 O\n",
"nsites": 16,
"nelements": 6,
"elements": [
"Sr",
"Mg",
"Ti",
"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-Mg-O-Sr-Ti",
"density": 4.772232743847063,
"density_atomic": 0.05893819045793367,
"volume": 271.4708387835521,
"volume_molar": 10.217722521186362,
"formula_full": "Sr4 Mg1 Ti1 Fe2 As2 O6",
"formula_reduced": "Sr4MgTiFe2(AsO3)2",
"formula_anonymous": "ABC2D2E4F6",
"energy": -101.69731959,
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"energy_above_hull": null,
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"energy_uncorrected": -93.06331959,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:03.450000Z",
"spacegroup": 99
},
{
"id": "mp-707710",
"created_at": "2022-09-04T14:40:43.543545Z",
"structure_string": "Sr2 Mg2 U2 H48 C6 O46\n1.0\n14.826180 0.000000 0.000000\n0.000000 6.551277 0.000000\n0.000000 1.937257 11.200661\nSr Mg U H C O\n2 2 2 48 6 46\ndirect\n0.250000 0.211637 0.590213 Sr\n0.750000 0.788363 0.409787 Sr\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.250000 0.449329 0.217454 U\n0.750000 0.550671 0.782546 U\n0.250000 0.879476 0.398732 H\n0.750000 0.120524 0.601268 H\n0.250000 0.746298 0.526704 H\n0.750000 0.253702 0.473296 H\n0.250000 0.880954 0.816720 H\n0.750000 0.119046 0.183280 H\n0.250000 0.072463 0.880757 H\n0.750000 0.927537 0.119243 H\n0.454023 0.167406 0.553996 H\n0.954023 0.832594 0.446004 H\n0.545977 0.832594 0.446004 H\n0.045977 0.167406 0.553996 H\n0.448395 0.936374 0.619923 H\n0.948395 0.063626 0.380077 H\n0.551605 0.063626 0.380077 H\n0.051605 0.936374 0.619923 H\n0.330886 0.543830 0.730403 H\n0.830886 0.456170 0.269597 H\n0.669114 0.456170 0.269597 H\n0.169114 0.543830 0.730403 H\n0.408500 0.564580 0.633272 H\n0.908500 0.435420 0.366728 H\n0.591500 0.435420 0.366728 H\n0.091500 0.564580 0.633272 H\n0.417840 0.650976 0.948339 H\n0.917840 0.349024 0.051661 H\n0.582160 0.349024 0.051661 H\n0.082160 0.650976 0.948339 H\n0.505518 0.676779 0.866040 H\n0.005518 0.323221 0.133960 H\n0.494482 0.323221 0.133960 H\n0.994482 0.676779 0.866040 H\n0.477573 0.680250 0.191417 H\n0.977573 0.319750 0.808583 H\n0.522427 0.319750 0.808583 H\n0.022427 0.680250 0.191417 H\n0.532603 0.855398 0.241078 H\n0.032603 0.144602 0.758922 H\n0.467397 0.144602 0.758922 H\n0.967397 0.855398 0.241078 H\n0.334694 0.005405 0.101360 H\n0.834694 0.994595 0.898640 H\n0.665306 0.994595 0.898640 H\n0.165306 0.005405 0.101360 H\n0.353029 0.209220 0.012993 H\n0.853029 0.790780 0.987007 H\n0.646971 0.790780 0.987007 H\n0.146971 0.209220 0.012993 H\n0.250000 0.540205 0.955247 C\n0.750000 0.459795 0.044753 C\n0.418656 0.364204 0.349013 C\n0.918656 0.635796 0.650987 C\n0.581344 0.635796 0.650987 C\n0.081344 0.364204 0.349013 C\n0.250000 0.726508 0.223138 O\n0.750000 0.273492 0.776862 O\n0.250000 0.173340 0.208788 O\n0.750000 0.826660 0.791212 O\n0.324497 0.503716 0.018085 O\n0.824497 0.496284 0.981915 O\n0.675503 0.496284 0.981915 O\n0.175503 0.503716 0.018085 O\n0.250000 0.606268 0.843770 O\n0.750000 0.393732 0.156230 O\n0.419253 0.432606 0.233072 O\n0.919253 0.567394 0.766928 O\n0.580747 0.567394 0.766928 O\n0.080747 0.432606 0.233072 O\n0.338997 0.364917 0.397998 O\n0.838997 0.635083 0.602002 O\n0.661003 0.635083 0.602002 O\n0.161003 0.364917 0.397998 O\n0.488814 0.301669 0.408794 O\n0.988814 0.698331 0.591206 O\n0.511186 0.698331 0.591206 O\n0.011186 0.301669 0.408794 O\n0.250000 0.888711 0.483522 O\n0.750000 0.111289 0.516478 O\n0.250000 0.034239 0.801881 O\n0.750000 0.965761 0.198119 O\n0.429089 0.078075 0.626494 O\n0.929089 0.921925 0.373506 O\n0.570911 0.921925 0.373506 O\n0.070911 0.078075 0.626494 O\n0.349343 0.498944 0.655738 O\n0.849343 0.501056 0.344262 O\n0.650657 0.501056 0.344262 O\n0.150657 0.498944 0.655738 O\n0.467932 0.746223 0.919086 O\n0.967932 0.253777 0.080914 O\n0.532068 0.253777 0.080914 O\n0.032068 0.746223 0.919086 O\n0.505443 0.817430 0.167447 O\n0.005443 0.182570 0.832553 O\n0.494557 0.182570 0.832553 O\n0.994557 0.817430 0.167447 O\n0.360126 0.057656 0.022577 O\n0.860126 0.942344 0.977423 O\n0.639874 0.942344 0.977423 O\n0.139874 0.057656 0.022577 O\n",
"nsites": 106,
"nelements": 6,
"elements": [
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"Mg",
"U",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mg-O-Sr-U",
"density": 2.375476059425915,
"density_atomic": 0.09743320333370384,
"volume": 1087.924817959185,
"volume_molar": 6.180789047214706,
"formula_full": "Sr2 Mg2 U2 H48 C6 O46",
"formula_reduced": "SrMgUH24C3O23",
"formula_anonymous": "ABCD3E23F24",
"energy": -656.6100552099999,
"energy_per_atom": -6.1944344831132065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -625.00805521,
"band_gap": 2.2667,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.101000Z",
"spacegroup": 11
},
{
"id": "mp-1233908",
"created_at": "2022-09-04T14:40:16.919893Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.244805 0.027275 -1.113131\n-1.301053 6.900996 -2.191959\n0.235020 0.931896 10.728448\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.218850 0.780719 0.016094 Sr\n0.773680 0.191631 0.946759 Sr\n0.428877 0.025638 0.330165 Mg\n0.026137 0.431746 0.694009 Zn\n0.966483 0.567868 0.259308 Zn\n0.667989 0.892078 0.608509 Sn\n0.256741 0.299918 0.506233 Sn\n0.350547 0.373282 0.209854 P\n0.619173 0.606684 0.783145 P\n0.819388 0.941321 0.221611 P\n0.199442 0.029579 0.754856 P\n0.855394 0.535596 0.856111 O\n0.624863 0.436339 0.194984 O\n0.679122 0.824576 0.796701 O\n0.965639 0.146260 0.733858 O\n0.379578 0.560358 0.836551 O\n0.090819 0.833101 0.661264 O\n0.834041 0.122289 0.329460 O\n0.266784 0.036735 0.901466 O\n0.311231 0.159746 0.193599 O\n0.817032 0.958360 0.081707 O\n0.145882 0.435017 0.108761 O\n0.285138 0.475876 0.345993 O\n0.595829 0.512447 0.634764 O\n0.563450 0.817892 0.220655 O\n0.056926 0.836171 0.263055 O\n0.439062 0.122473 0.716777 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
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"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.909232798697513,
"density_atomic": 0.0670733162373388,
"volume": 402.5445812826751,
"volume_molar": 8.978444928368633,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -185.88588613,
"energy_per_atom": -6.884662449259259,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.89388613,
"band_gap": 2.2433,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.230000Z",
"spacegroup": 1
},
{
"id": "mp-1234187",
"created_at": "2022-09-04T14:46:30.256326Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.433422 0.089649 -0.765937\n-1.454547 6.155131 -2.268597\n0.952193 1.260601 11.581072\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.210766 0.794007 0.046001 Sr\n0.768562 0.199474 0.958003 Sr\n0.814427 0.534488 0.256527 Mg\n0.080055 0.460652 0.739711 Zn\n0.074786 0.680080 0.487098 Zn\n0.671100 0.905965 0.634546 Sn\n0.237478 0.135025 0.354501 Sn\n0.329231 0.399998 0.180977 P\n0.666118 0.589922 0.800630 P\n0.719922 0.994479 0.220541 P\n0.222932 0.016348 0.772867 P\n0.860766 0.551863 0.892817 O\n0.546296 0.436992 0.104948 O\n0.706122 0.826702 0.803129 O\n0.022513 0.136776 0.726941 O\n0.399396 0.533010 0.833531 O\n0.177072 0.787959 0.691276 O\n0.819505 0.227024 0.286428 O\n0.205746 0.035818 0.905264 O\n0.238032 0.162561 0.168245 O\n0.684709 0.952978 0.083855 O\n0.099280 0.487643 0.141949 O\n0.439556 0.495812 0.312121 O\n0.729274 0.467451 0.676567 O\n0.470800 0.913381 0.264600 O\n0.916520 0.862018 0.253268 O\n0.484275 0.124536 0.753656 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Sr",
"Mg",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.8375937204777206,
"density_atomic": 0.06584415675878624,
"volume": 410.05916590156835,
"volume_molar": 9.146051914768284,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -185.83029032,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -174.83829032,
"band_gap": 2.3422,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:37:33.896000Z",
"spacegroup": 1
}
]
}