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{
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{
"id": "mp-1100421",
"created_at": "2022-09-04T14:45:26.273322Z",
"structure_string": "V1 Sn1 Rh1\n1.0\n0.000000 3.032560 3.032560\n3.032560 0.000000 3.032560\n3.032560 3.032560 0.000000\nV Sn Rh\n1 1 1\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Rh\n",
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"density": 8.114247220126344,
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"volume": 55.777391802002434,
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"formula_full": "V1 Sn1 Rh1",
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},
{
"id": "mp-1228490",
"created_at": "2022-09-04T14:45:26.280466Z",
"structure_string": "Ba2 La2 Mg1 Ti3 O12\n1.0\n9.265676 -2.843862 0.000000\n9.265676 2.843862 0.000000\n8.392826 0.000000 4.847762\nBa La Mg Ti O\n2 2 1 3 12\ndirect\n0.624470 0.624470 0.624470 Ba\n0.375530 0.375530 0.375530 Ba\n0.126229 0.126229 0.126229 La\n0.873771 0.873771 0.873771 La\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.752955 0.752955 0.752955 Ti\n0.247045 0.247045 0.247045 Ti\n0.108788 0.635874 0.635874 O\n0.366651 0.882418 0.882418 O\n0.891212 0.364126 0.364126 O\n0.633349 0.117582 0.117582 O\n0.364126 0.891212 0.364126 O\n0.635874 0.108788 0.635874 O\n0.117582 0.633349 0.117582 O\n0.882418 0.366651 0.882418 O\n0.364126 0.364126 0.891212 O\n0.635874 0.635874 0.108788 O\n0.117582 0.117582 0.633349 O\n0.882418 0.882418 0.366651 O\n",
"nsites": 20,
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"elements": [
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"La",
"Mg",
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"O"
],
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"density": 5.930075197198926,
"density_atomic": 0.07828401327579701,
"volume": 255.48000368273634,
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"formula_full": "Ba2 La2 Mg1 Ti3 O12",
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"updated_at": "2021-11-28T01:36:59.508000Z",
"spacegroup": 166
},
{
"id": "mp-1228207",
"created_at": "2022-09-04T14:45:26.305452Z",
"structure_string": "Ba6 Pr2 Y1 Cu12 O24\n1.0\n5.532211 0.000000 0.000000\n2.707380 8.281016 0.000000\n1.367644 1.377096 13.803755\nBa Pr Y Cu O\n6 2 1 12 24\ndirect\n0.954747 0.454815 0.271547 Ba\n0.621359 0.121073 0.273045 Ba\n0.287656 0.787988 0.272986 Ba\n0.712344 0.212012 0.727014 Ba\n0.378641 0.878927 0.726955 Ba\n0.045253 0.545185 0.728453 Ba\n0.334254 0.831695 0.000002 Pr\n0.665746 0.168305 0.999998 Pr\n0.000000 0.500000 0.000000 Y\n0.570697 0.570828 0.575684 Cu\n0.237522 0.237530 0.575648 Cu\n0.904051 0.903930 0.575592 Cu\n0.429303 0.429172 0.424316 Cu\n0.095949 0.096070 0.424408 Cu\n0.762478 0.762470 0.424352 Cu\n0.521052 0.521321 0.872972 Cu\n0.187124 0.189352 0.872295 Cu\n0.855463 0.852777 0.872485 Cu\n0.478948 0.478679 0.127028 Cu\n0.144537 0.147223 0.127515 Cu\n0.812876 0.810648 0.127705 Cu\n0.593459 0.593917 0.437809 O\n0.260739 0.260253 0.437874 O\n0.926885 0.926887 0.437633 O\n0.406541 0.406083 0.562191 O\n0.073115 0.073113 0.562367 O\n0.739261 0.739747 0.562126 O\n0.548749 0.548740 0.709619 O\n0.215548 0.215210 0.709497 O\n0.881985 0.882165 0.709455 O\n0.451251 0.451260 0.290381 O\n0.118015 0.117835 0.290545 O\n0.784452 0.784790 0.290503 O\n0.657237 0.644485 0.106963 O\n0.307466 0.319922 0.106921 O\n0.981620 0.981571 0.110882 O\n0.342763 0.355515 0.893037 O\n0.018380 0.018429 0.889118 O\n0.692534 0.680078 0.893079 O\n0.854710 0.355337 0.890838 O\n0.518909 0.018756 0.886875 O\n0.181711 0.681035 0.890768 O\n0.818289 0.318965 0.109232 O\n0.481091 0.981244 0.113125 O\n0.145290 0.644663 0.109162 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
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"Pr",
"Y",
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],
"chemical_system": "Ba-Cu-O-Pr-Y",
"density": 6.147688585044721,
"density_atomic": 0.07115950390094734,
"volume": 632.3821490189017,
"volume_molar": 8.462876256673603,
"formula_full": "Ba6 Pr2 Y1 Cu12 O24",
"formula_reduced": "Ba6Pr2Y(CuO2)12",
"formula_anonymous": "AB2C6D12E24",
"energy": -286.247767,
"energy_per_atom": -6.361061488888889,
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"updated_at": "2021-11-28T01:37:04.856000Z",
"spacegroup": 2
},
{
"id": "mp-1247199",
"created_at": "2022-09-04T14:45:26.308878Z",
"structure_string": "Sr6 Mn6 N10\n1.0\n5.637470 0.002434 0.022309\n-0.636464 7.054620 0.026190\n-1.932359 -2.845822 7.851281\nSr Mn N\n6 6 10\ndirect\n0.820673 0.417551 0.615230 Sr\n0.179327 0.582449 0.384770 Sr\n0.659368 0.867871 0.879671 Sr\n0.340632 0.132129 0.120329 Sr\n0.652763 0.676552 0.207705 Sr\n0.347237 0.323448 0.792295 Sr\n0.912298 0.322380 0.976020 Mn\n0.087702 0.677620 0.023980 Mn\n0.685807 0.959156 0.571834 Mn\n0.314193 0.040844 0.428166 Mn\n0.093172 0.890702 0.700650 Mn\n0.906828 0.109298 0.299350 Mn\n0.923176 0.122222 0.777384 N\n0.076824 0.877777 0.222616 N\n0.823162 0.729345 0.524409 N\n0.176838 0.270655 0.475591 N\n0.764121 0.533619 0.922652 N\n0.235879 0.466381 0.077348 N\n0.366218 0.941390 0.613544 N\n0.633782 0.058610 0.386456 N\n0.163529 0.778226 0.867910 N\n0.836471 0.221774 0.132090 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Mn",
"N"
],
"chemical_system": "Mn-N-Sr",
"density": 5.280511692923571,
"density_atomic": 0.07028219123393825,
"volume": 313.02382031276966,
"volume_molar": 8.568515941620209,
"formula_full": "Sr6 Mn6 N10",
"formula_reduced": "Sr3Mn3N5",
"formula_anonymous": "A3B3C5",
"energy": -165.35322993000003,
"energy_per_atom": -7.516055905909092,
"energy_above_hull": null,
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"energy_uncorrected": -161.74322993,
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"updated_at": "2021-11-28T01:36:58.232000Z",
"spacegroup": 2
},
{
"id": "mp-1206153",
"created_at": "2022-09-04T14:45:28.036621Z",
"structure_string": "Eu2 Zr1 O4\n1.0\n-2.083965 2.083965 6.306348\n2.083965 -2.083965 6.306348\n2.083965 2.083965 -6.306348\nEu Zr O\n2 1 4\ndirect\n0.352911 0.352911 0.000000 Eu\n0.647089 0.647089 0.000000 Eu\n0.000000 0.000000 0.000000 Zr\n0.168754 0.168754 0.000000 O\n0.831246 0.831246 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
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"elements": [
"Eu",
"Zr",
"O"
],
"chemical_system": "Eu-O-Zr",
"density": 6.959604214144578,
"density_atomic": 0.06389682438613939,
"volume": 109.55161022866815,
"volume_molar": 9.424788818309935,
"formula_full": "Eu2 Zr1 O4",
"formula_reduced": "Eu2ZrO4",
"formula_anonymous": "AB2C4",
"energy": -72.84964715000001,
"energy_per_atom": -10.407092450000002,
"energy_above_hull": null,
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"energy_uncorrected": -70.10164715,
"band_gap": 0.1058000000000003,
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"updated_at": "2021-11-28T01:37:03.336000Z",
"spacegroup": 139
},
{
"id": "mp-1190757",
"created_at": "2022-09-04T14:45:26.312877Z",
"structure_string": "Tb6 Ga2 Fe2 S14\n1.0\n4.834872 -8.374244 0.000000\n4.834872 8.374244 0.000000\n0.000000 0.000000 6.139888\nTb Ga Fe S\n6 2 2 14\ndirect\n0.622055 0.846818 0.320757 Tb\n0.153182 0.775237 0.320757 Tb\n0.224763 0.377945 0.320757 Tb\n0.377945 0.153182 0.820757 Tb\n0.846818 0.224763 0.820757 Tb\n0.775237 0.622055 0.820757 Tb\n0.666667 0.333333 0.394066 Ga\n0.333333 0.666667 0.894066 Ga\n0.000000 0.000000 0.502158 Fe\n0.000000 0.000000 0.002158 Fe\n0.899073 0.137048 0.236465 S\n0.862952 0.762025 0.236465 S\n0.237975 0.100927 0.236465 S\n0.100927 0.862952 0.736465 S\n0.137048 0.237975 0.736465 S\n0.762025 0.899073 0.736465 S\n0.481048 0.569842 0.052764 S\n0.430158 0.911206 0.052764 S\n0.088794 0.518952 0.052764 S\n0.518952 0.430158 0.552764 S\n0.569842 0.088794 0.552764 S\n0.911206 0.481048 0.552764 S\n0.666667 0.333333 0.025105 S\n0.333333 0.666667 0.525105 S\n",
"nsites": 24,
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"elements": [
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"Ga",
"Fe",
"S"
],
"chemical_system": "Fe-Ga-S-Tb",
"density": 5.522783588755678,
"density_atomic": 0.04827143452087648,
"volume": 497.18845603439553,
"volume_molar": 12.475578610359172,
"formula_full": "Tb6 Ga2 Fe2 S14",
"formula_reduced": "Tb3GaFeS7",
"formula_anonymous": "ABC3D7",
"energy": -150.9609962,
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"updated_at": "2021-11-28T01:37:10.157000Z",
"spacegroup": 173
},
{
"id": "mp-769626",
"created_at": "2022-09-04T14:45:26.327107Z",
"structure_string": "Li4 Mn2 Nb3 Fe3 O16\n1.0\n3.079174 5.217673 0.000000\n-3.079174 5.217673 0.000000\n0.000000 0.265999 9.918927\nLi Mn Nb Fe O\n4 2 3 3 16\ndirect\n0.337312 0.337312 0.097197 Li\n0.986040 0.986040 0.001446 Li\n0.978585 0.978585 0.506223 Li\n0.665646 0.665646 0.622809 Li\n0.347708 0.347708 0.511635 Mn\n0.670568 0.670568 0.004689 Mn\n0.168882 0.168882 0.784792 Nb\n0.843426 0.343805 0.285889 Nb\n0.343805 0.843426 0.285889 Nb\n0.658247 0.173885 0.787392 Fe\n0.173885 0.658247 0.787392 Fe\n0.831754 0.831754 0.280490 Fe\n0.688387 0.166237 0.387935 O\n0.484024 0.484024 0.673269 O\n0.326093 0.326093 0.899190 O\n0.997803 0.997803 0.689224 O\n0.013889 0.013889 0.181652 O\n0.166237 0.688387 0.387935 O\n0.477519 0.029745 0.669842 O\n0.029745 0.477519 0.669842 O\n0.829276 0.829276 0.899564 O\n0.163766 0.163766 0.394360 O\n0.971745 0.513609 0.160013 O\n0.513609 0.971745 0.160013 O\n0.655949 0.655949 0.400323 O\n0.841419 0.314129 0.902267 O\n0.527227 0.527227 0.159570 O\n0.314129 0.841419 0.902267 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Fe",
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],
"chemical_system": "Fe-Li-Mn-Nb-O",
"density": 4.375855304126352,
"density_atomic": 0.08785212139035684,
"volume": 318.7174032552553,
"volume_molar": 6.854860946660106,
"formula_full": "Li4 Mn2 Nb3 Fe3 O16",
"formula_reduced": "Li4Mn2Nb3Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -226.28386583,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:56.324000Z",
"spacegroup": 8
},
{
"id": "mp-1333698",
"created_at": "2022-09-04T14:45:26.329501Z",
"structure_string": "Li4 Mn1 V3 P8 O28\n1.0\n7.058138 0.000000 0.000000\n-1.473435 9.490555 0.000000\n-1.664063 -5.011228 8.075074\nLi Mn V P O\n4 1 3 8 28\ndirect\n0.675045 0.139325 0.019605 Li\n0.326800 0.640396 0.090238 Li\n0.328026 0.640098 0.592752 Li\n0.671417 0.139070 0.516610 Li\n0.267114 0.001436 0.391757 Mn\n0.726989 0.500522 0.356119 V\n0.727701 0.500779 0.857165 V\n0.272471 0.000403 0.893052 V\n0.522309 0.820806 0.290581 P\n0.914439 0.715859 0.035396 P\n0.912216 0.711597 0.537687 P\n0.482147 0.318786 0.141392 P\n0.522272 0.821813 0.788998 P\n0.087381 0.215750 0.499048 P\n0.088689 0.216600 0.000176 P\n0.477539 0.319015 0.640628 P\n0.483551 0.962029 0.113085 O\n0.604462 0.324655 0.033657 O\n0.916280 0.567182 0.015918 O\n0.909664 0.562588 0.517637 O\n0.753104 0.845325 0.375634 O\n0.249226 0.344491 0.032370 O\n0.085643 0.067252 0.167205 O\n0.391529 0.824141 0.388325 O\n0.504777 0.157163 0.298204 O\n0.515105 0.460847 0.676005 O\n0.517824 0.462697 0.174111 O\n0.852470 0.674396 0.187349 O\n0.843733 0.673715 0.685830 O\n0.888031 0.305015 0.914591 O\n0.887265 0.303729 0.417684 O\n0.113835 0.793300 0.538663 O\n0.113538 0.803005 0.030748 O\n0.150273 0.175026 0.888967 O\n0.142871 0.175927 0.383219 O\n0.479686 0.963977 0.611466 O\n0.507242 0.658548 0.795123 O\n0.506317 0.658079 0.294659 O\n0.603734 0.322147 0.536887 O\n0.752129 0.848075 0.874448 O\n0.247096 0.346239 0.528277 O\n0.088519 0.066381 0.666120 O\n0.396044 0.824142 0.890152 O\n0.493496 0.156509 0.798051 O\n",
"nsites": 44,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.858975012462505,
"density_atomic": 0.0813437912155899,
"volume": 540.914055547084,
"volume_molar": 7.40331950356136,
"formula_full": "Li4 Mn1 V3 P8 O28",
"formula_reduced": "Li4MnV3(P2O7)4",
"formula_anonymous": "AB3C4D8E28",
"energy": -173.61187397,
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"updated_at": "2021-11-28T01:36:55.265000Z",
"spacegroup": 1
},
{
"id": "mp-6553",
"created_at": "2022-09-04T14:45:26.331585Z",
"structure_string": "Li2 Sc2 Si4 O12\n1.0\n4.533221 4.974448 0.000000\n-4.533221 4.974448 0.000000\n0.000000 1.912053 5.064799\nLi Sc Si O\n2 2 4 12\ndirect\n0.752427 0.247573 0.250000 Li\n0.247573 0.752427 0.750000 Li\n0.107802 0.892198 0.250000 Sc\n0.892198 0.107802 0.750000 Sc\n0.211528 0.384678 0.221542 Si\n0.788472 0.615322 0.778458 Si\n0.384678 0.211528 0.721542 Si\n0.615322 0.788472 0.278458 Si\n0.643134 0.650978 0.060022 O\n0.650978 0.643134 0.560022 O\n0.356866 0.349022 0.939978 O\n0.349022 0.356866 0.439978 O\n0.205315 0.035580 0.841936 O\n0.875339 0.379932 0.844848 O\n0.794685 0.964420 0.158064 O\n0.035580 0.205315 0.341936 O\n0.964420 0.794685 0.658064 O\n0.124661 0.620068 0.155152 O\n0.379932 0.875339 0.344848 O\n0.620068 0.124661 0.655152 O\n",
"nsites": 20,
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"elements": [
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"Sc",
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],
"chemical_system": "Li-O-Sc-Si",
"density": 2.966894849841904,
"density_atomic": 0.08755601720325053,
"volume": 228.42519153849196,
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"formula_full": "Li2 Sc2 Si4 O12",
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"formula_anonymous": "ABC2D6",
"energy": -164.37523459,
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"updated_at": "2021-11-28T01:37:10.238000Z",
"spacegroup": 15
},
{
"id": "mp-1190156",
"created_at": "2022-09-04T14:45:26.335221Z",
"structure_string": "Ba4 Gd2 Ga2 Se10\n1.0\n7.406566 0.000000 0.000000\n-2.649041 8.415299 0.000000\n-2.164121 -3.042690 8.801579\nBa Gd Ga Se\n4 2 2 10\ndirect\n0.634337 0.978307 0.291212 Ba\n0.365663 0.021693 0.708788 Ba\n0.341768 0.510219 0.706289 Ba\n0.658232 0.489781 0.293711 Ba\n0.997685 0.731257 0.997969 Gd\n0.002315 0.268743 0.002031 Gd\n0.804793 0.871361 0.687206 Ga\n0.195207 0.128639 0.312794 Ga\n0.987648 0.683810 0.683218 Se\n0.012352 0.316190 0.316782 Se\n0.982865 0.151649 0.686306 Se\n0.017135 0.848351 0.313694 Se\n0.710317 0.907524 0.925087 Se\n0.289683 0.092476 0.074913 Se\n0.704598 0.410462 0.944974 Se\n0.295402 0.589538 0.055026 Se\n0.488457 0.740927 0.492230 Se\n0.511543 0.259073 0.507770 Se\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Ga-Gd-Se",
"density": 5.426839558019166,
"density_atomic": 0.0328114531807491,
"volume": 548.5889302385677,
"volume_molar": 18.35377642930264,
"formula_full": "Ba4 Gd2 Ga2 Se10",
"formula_reduced": "Ba2GdGaSe5",
"formula_anonymous": "ABC2D5",
"energy": -111.29909764,
"energy_per_atom": -6.183283202222222,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -106.57909764,
"band_gap": 1.3594000000000002,
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"updated_at": "2021-11-28T01:36:54.864000Z",
"spacegroup": 2
},
{
"id": "mp-1103590",
"created_at": "2022-09-04T14:45:26.334851Z",
"structure_string": "Mg4 Se8\n1.0\n6.520034 0.000000 0.000000\n0.000000 6.520034 0.000000\n0.000000 0.000000 6.520034\nMg Se\n4 8\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.106575 0.893425 0.393425 Se\n0.893425 0.393425 0.106575 Se\n0.393425 0.106575 0.893425 Se\n0.606575 0.606575 0.606575 Se\n0.893425 0.106575 0.606575 Se\n0.106575 0.606575 0.893425 Se\n0.606575 0.893425 0.106575 Se\n0.393425 0.393425 0.393425 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Se",
"density": 4.36684187600214,
"density_atomic": 0.043294393957528265,
"volume": 277.1721440834114,
"volume_molar": 13.909747220177541,
"formula_full": "Mg4 Se8",
"formula_reduced": "MgSe2",
"formula_anonymous": "AB2",
"energy": -48.08820724,
"energy_per_atom": -4.007350603333333,
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"formation_energy": null,
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"energy_uncorrected": -44.31220724,
"band_gap": 1.9685,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:36:56.927000Z",
"spacegroup": 205
},
{
"id": "mp-16605",
"created_at": "2022-09-04T14:45:26.344548Z",
"structure_string": "Sr4 Tm2 Ta2 O12\n1.0\n5.891359 0.000000 0.000000\n0.000000 5.826501 0.000000\n0.000000 5.802422 8.266010\nSr Tm Ta O\n4 2 2 12\ndirect\n0.033217 0.242497 0.749745 Sr\n0.533217 0.757503 0.750255 Sr\n0.466783 0.242497 0.249745 Sr\n0.966783 0.757503 0.250255 Sr\n0.500000 0.500000 0.500000 Tm\n0.000000 0.500000 0.000000 Tm\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.000000 Ta\n0.020833 0.313724 0.263043 O\n0.520833 0.686276 0.236957 O\n0.979167 0.686276 0.736957 O\n0.479167 0.313724 0.763043 O\n0.726583 0.841775 0.457819 O\n0.226583 0.158225 0.042181 O\n0.273417 0.158225 0.542181 O\n0.773417 0.841775 0.957819 O\n0.297444 0.766542 0.960805 O\n0.797444 0.233458 0.539195 O\n0.702556 0.233458 0.039195 O\n0.202556 0.766542 0.460805 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Tm",
"Ta",
"O"
],
"chemical_system": "O-Sr-Ta-Tm",
"density": 7.26999833402813,
"density_atomic": 0.0704872806275863,
"volume": 283.7391345208555,
"volume_molar": 8.543585036025835,
"formula_full": "Sr4 Tm2 Ta2 O12",
"formula_reduced": "Sr2TmTaO6",
"formula_anonymous": "ABC2D6",
"energy": -171.49252788,
"energy_per_atom": -8.574626394000001,
"energy_above_hull": null,
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"energy_uncorrected": -163.24852788,
"band_gap": 3.5449,
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"total_magnetization": 0.0003839,
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"updated_at": "2021-11-28T01:36:54.568000Z",
"spacegroup": 14
}
]
}