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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=118",
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"results": [
{
"id": "mp-1175904",
"created_at": "2022-09-04T14:47:34.673959Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.907151 0.000000 0.000000\n0.295316 5.902163 0.000000\n2.869112 0.131998 8.139358\nLi Mn Co O\n9 2 5 16\ndirect\n0.125222 0.254576 0.258745 Li\n0.247113 0.001664 0.502943 Li\n0.612733 0.257472 0.263132 Li\n0.748824 0.000447 0.503675 Li\n0.887065 0.741911 0.737724 Li\n0.374326 0.740700 0.742188 Li\n0.502000 0.501497 0.995276 Li\n0.002926 0.497489 0.996857 Li\n0.250067 0.500284 0.504087 Li\n0.997865 0.997967 0.996974 Mn\n0.620610 0.746421 0.252558 Mn\n0.121605 0.745093 0.253357 Co\n0.372033 0.253742 0.747478 Co\n0.498635 0.001093 0.998891 Co\n0.751750 0.492086 0.503815 Co\n0.882284 0.258974 0.748337 Co\n0.871043 0.974639 0.237452 O\n0.005058 0.743430 0.479266 O\n0.399563 0.995558 0.234340 O\n0.520487 0.743738 0.482277 O\n0.642753 0.495452 0.751140 O\n0.142423 0.481758 0.751463 O\n0.237841 0.215939 0.995306 O\n0.769376 0.238323 0.986608 O\n0.389037 0.535603 0.242573 O\n0.503030 0.257291 0.517440 O\n0.855552 0.508524 0.250159 O\n0.984470 0.257644 0.513026 O\n0.100824 0.001971 0.762411 O\n0.599608 0.017271 0.768629 O\n0.754927 0.778653 0.007129 O\n0.228945 0.762793 0.014742 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.230667089902495,
"density_atomic": 0.11276402150204523,
"volume": 283.77845676087037,
"volume_molar": 5.340480660217296,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -205.06699887,
"energy_per_atom": -6.4083437146875,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.959000Z",
"spacegroup": 1
},
{
"id": "mp-1208512",
"created_at": "2022-09-04T14:47:34.950210Z",
"structure_string": "U6 Mo12 H12 O54\n1.0\n3.391948 18.198784 0.000000\n-3.391948 18.198784 0.000000\n0.000000 0.108859 11.571299\nU Mo H O\n6 12 12 54\ndirect\n0.527446 0.140633 0.418497 U\n0.472554 0.859367 0.581503 U\n0.859367 0.472554 0.081503 U\n0.140633 0.527446 0.918497 U\n0.803794 0.196206 0.250000 U\n0.196206 0.803794 0.750000 U\n0.656357 0.985934 0.074439 Mo\n0.343643 0.014066 0.925561 Mo\n0.014066 0.343643 0.425561 Mo\n0.985934 0.656357 0.574439 Mo\n0.318409 0.988795 0.239238 Mo\n0.681591 0.011205 0.760762 Mo\n0.011205 0.681591 0.260762 Mo\n0.988795 0.318409 0.739238 Mo\n0.346133 0.679083 0.092498 Mo\n0.653867 0.320917 0.907502 Mo\n0.320917 0.653867 0.407502 Mo\n0.679083 0.346133 0.592498 Mo\n0.391537 0.056797 0.233759 H\n0.608463 0.943203 0.766241 H\n0.943203 0.608463 0.266241 H\n0.056797 0.391537 0.733759 H\n0.762623 0.021543 0.066417 H\n0.237377 0.978457 0.933583 H\n0.978457 0.237377 0.433583 H\n0.021543 0.762623 0.566417 H\n0.311552 0.570021 0.102741 H\n0.688448 0.429979 0.897259 H\n0.429979 0.688448 0.397259 H\n0.570021 0.311552 0.602741 H\n0.480821 0.088832 0.412129 O\n0.519179 0.911168 0.587871 O\n0.911168 0.519179 0.087871 O\n0.088832 0.480821 0.912129 O\n0.316153 0.022613 0.396866 O\n0.683847 0.977387 0.603134 O\n0.977387 0.683847 0.103134 O\n0.022613 0.316153 0.896866 O\n0.604959 0.943618 0.079050 O\n0.395041 0.056382 0.920950 O\n0.056382 0.395041 0.420950 O\n0.943618 0.604959 0.579050 O\n0.085349 0.915382 0.126391 O\n0.914651 0.084618 0.873609 O\n0.084618 0.914651 0.373609 O\n0.915382 0.085349 0.626391 O\n0.229516 0.102327 0.082160 O\n0.770484 0.897673 0.917840 O\n0.897673 0.770484 0.417840 O\n0.102327 0.229516 0.582160 O\n0.434569 0.565431 0.250000 O\n0.565431 0.434569 0.750000 O\n0.421902 0.247042 0.042303 O\n0.578098 0.752958 0.957697 O\n0.752958 0.578098 0.457697 O\n0.247042 0.421902 0.542303 O\n0.586843 0.179640 0.425740 O\n0.413157 0.820360 0.574260 O\n0.820360 0.413157 0.074260 O\n0.179640 0.586843 0.925740 O\n0.579737 0.751339 0.205669 O\n0.420263 0.248661 0.794331 O\n0.248661 0.420263 0.294331 O\n0.751339 0.579737 0.705669 O\n0.390509 0.728322 0.083017 O\n0.609491 0.271678 0.916983 O\n0.271678 0.609491 0.416983 O\n0.728322 0.390509 0.583017 O\n0.643274 0.349200 0.435650 O\n0.356726 0.650800 0.564350 O\n0.650800 0.356726 0.064350 O\n0.349200 0.643274 0.935650 O\n0.747129 0.154554 0.238754 O\n0.252871 0.845446 0.761246 O\n0.845446 0.252871 0.261246 O\n0.154554 0.747129 0.738754 O\n0.690543 0.980851 0.233217 O\n0.309457 0.019149 0.766783 O\n0.019149 0.309457 0.266783 O\n0.980851 0.690543 0.733217 O\n0.271483 0.942059 0.248228 O\n0.728517 0.057941 0.751772 O\n0.057941 0.728517 0.251772 O\n0.942059 0.271483 0.748228 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"U",
"Mo",
"H",
"O"
],
"chemical_system": "H-Mo-O-U",
"density": 4.016598121397425,
"density_atomic": 0.05879976880179751,
"volume": 1428.5770456538278,
"volume_molar": 10.241776256467022,
"formula_full": "U6 Mo12 H12 O54",
"formula_reduced": "UMo2H2O9",
"formula_anonymous": "AB2C2D9",
"energy": -654.8500242900001,
"energy_per_atom": -7.795833622500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -579.32802429,
"band_gap": 2.1206,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.8125401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.960000Z",
"spacegroup": 15
},
{
"id": "mp-572375",
"created_at": "2022-09-04T14:47:34.999603Z",
"structure_string": "Cs2 Cr4 Cd1 H4 O16\n1.0\n7.709839 0.000000 0.000000\n-1.207825 8.042971 0.000000\n-3.697491 -0.720695 7.251275\nCs Cr Cd H O\n2 4 1 4 16\ndirect\n0.732458 0.827585 0.259493 Cs\n0.267542 0.172415 0.740507 Cs\n0.263549 0.674912 0.498180 Cr\n0.736451 0.325088 0.501820 Cr\n0.715258 0.845236 0.770324 Cr\n0.284742 0.154764 0.229676 Cr\n0.000000 0.500000 0.000000 Cd\n0.762009 0.194224 0.992044 H\n0.812575 0.288409 0.182457 H\n0.187425 0.711591 0.817543 H\n0.237991 0.805776 0.007956 H\n0.896175 0.924279 0.730887 O\n0.103825 0.075721 0.269113 O\n0.780155 0.307161 0.052439 O\n0.828143 0.222217 0.393665 O\n0.495892 0.215622 0.449977 O\n0.881295 0.339477 0.726885 O\n0.717013 0.507927 0.430073 O\n0.171857 0.777783 0.606335 O\n0.504108 0.784378 0.550023 O\n0.767041 0.681820 0.889540 O\n0.118705 0.660523 0.273115 O\n0.331982 0.015281 0.114108 O\n0.668018 0.984719 0.885892 O\n0.219845 0.692839 0.947561 O\n0.282987 0.492073 0.569927 O\n0.232959 0.318180 0.110460 O\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Cs",
"Cr",
"Cd",
"H",
"O"
],
"chemical_system": "Cd-Cr-Cs-H-O",
"density": 3.125075679498647,
"density_atomic": 0.06004648317297873,
"volume": 449.6516460792521,
"volume_molar": 10.029131502425773,
"formula_full": "Cs2 Cr4 Cd1 H4 O16",
"formula_reduced": "Cs2Cr4Cd(HO4)4",
"formula_anonymous": "AB2C4D4E16",
"energy": -179.39575847,
"energy_per_atom": -6.644287350740741,
"energy_above_hull": null,
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"energy_uncorrected": -160.40775847,
"band_gap": 2.7195,
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"total_magnetization": 0.0026541,
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"updated_at": "2021-11-28T01:38:13.485000Z",
"spacegroup": 2
},
{
"id": "mp-553934",
"created_at": "2022-09-04T14:47:35.272695Z",
"structure_string": "Si4 Mo2 P4 O23\n1.0\n5.299233 0.000000 0.000000\n2.500909 8.194834 0.000000\n2.420240 1.773710 10.971046\nSi Mo P O\n4 2 4 23\ndirect\n0.058465 0.186674 0.712187 Si\n0.441535 0.687016 0.428596 Si\n0.558465 0.312984 0.571404 Si\n0.941535 0.813326 0.287813 Si\n0.290862 0.255341 0.147314 Mo\n0.709138 0.744659 0.852686 Mo\n0.158302 0.685346 0.053799 P\n0.248964 0.811779 0.668681 P\n0.751036 0.188221 0.331319 P\n0.841698 0.314654 0.946201 P\n0.412087 0.045013 0.169473 O\n0.972508 0.177710 0.859347 O\n0.854880 0.481475 0.869415 O\n0.145120 0.518525 0.130585 O\n0.359855 0.816545 0.528224 O\n0.468324 0.712352 0.741193 O\n0.552186 0.303215 0.992153 O\n0.706935 0.719263 0.338501 O\n0.997159 0.735937 0.949197 O\n0.640145 0.183455 0.471776 O\n0.587913 0.954987 0.830527 O\n0.002393 0.745177 0.696160 O\n0.170915 0.997699 0.682579 O\n0.803940 0.279067 0.644028 O\n0.997607 0.254823 0.303840 O\n0.500000 0.500000 0.500000 O\n0.002841 0.264063 0.050803 O\n0.447814 0.696785 0.007847 O\n0.196060 0.720933 0.355972 O\n0.293065 0.280737 0.661499 O\n0.531676 0.287648 0.258807 O\n0.027492 0.822290 0.140653 O\n0.829085 0.002301 0.317421 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
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"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Si",
"density": 2.774707968276692,
"density_atomic": 0.06926482287568836,
"volume": 476.4323162888337,
"volume_molar": 8.694371125164235,
"formula_full": "Si4 Mo2 P4 O23",
"formula_reduced": "Si4Mo2P4O23",
"formula_anonymous": "A2B4C4D23",
"energy": -269.37653853,
"energy_per_atom": -8.16292541,
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"updated_at": "2021-11-28T01:38:10.232000Z",
"spacegroup": 2
},
{
"id": "mp-1208260",
"created_at": "2022-09-04T14:47:35.392511Z",
"structure_string": "Th2 Se2 O1\n1.0\n3.860545 0.000000 0.000000\n0.000000 3.860545 0.000000\n0.000000 0.000000 11.873922\nTh Se O\n2 2 1\ndirect\n0.500000 0.500000 0.178591 Th\n0.500000 0.500000 0.821409 Th\n0.500000 0.500000 0.597497 Se\n0.500000 0.500000 0.402503 Se\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"Se",
"O"
],
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"density": 5.986531839147362,
"density_atomic": 0.028253911102718868,
"volume": 176.9666500974745,
"volume_molar": 21.314361534253184,
"formula_full": "Th2 Se2 O1",
"formula_reduced": "Th2Se2O",
"formula_anonymous": "AB2C2",
"energy": -31.996319140000004,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:16.092000Z",
"spacegroup": 123
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{
"id": "mp-1094969",
"created_at": "2022-09-04T14:47:35.560732Z",
"structure_string": "Mg1 Ga3\n1.0\n4.209763 0.000000 0.000000\n0.000000 4.209763 0.000000\n0.000000 0.000000 4.209763\nMg Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n",
"nsites": 4,
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],
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"density": 5.196544865089258,
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"volume": 74.60585987430115,
"volume_molar": 11.232174742096936,
"formula_full": "Mg1 Ga3",
"formula_reduced": "MgGa3",
"formula_anonymous": "AB3",
"energy": -11.03919398,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:17.386000Z",
"spacegroup": 221
},
{
"id": "mp-779051",
"created_at": "2022-09-04T14:47:34.615664Z",
"structure_string": "Mn8 O14 F2\n1.0\n5.469985 4.982895 0.000000\n-5.469985 4.982895 0.000000\n0.000000 0.012698 4.461161\nMn O F\n8 14 2\ndirect\n0.949548 0.562958 0.523058 Mn\n0.050443 0.949557 0.500000 Mn\n0.437042 0.050452 0.476942 Mn\n0.554079 0.445921 0.500000 Mn\n0.210443 0.300576 0.985746 Mn\n0.302600 0.697400 0.000000 Mn\n0.699424 0.789557 0.014254 Mn\n0.800952 0.199048 0.000000 Mn\n0.019452 0.157998 0.768587 O\n0.153979 0.519120 0.775282 O\n0.517605 0.652813 0.768349 O\n0.264929 0.906455 0.728179 O\n0.407611 0.262542 0.724468 O\n0.905457 0.770418 0.740692 O\n0.767309 0.407847 0.734723 O\n0.229582 0.094543 0.259308 O\n0.737458 0.592389 0.275532 O\n0.093545 0.735071 0.271821 O\n0.592153 0.232691 0.265277 O\n0.480880 0.846021 0.224718 O\n0.842002 0.980548 0.231413 O\n0.347187 0.482395 0.231651 O\n0.642315 0.005999 0.740172 F\n0.994001 0.357685 0.259828 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.789900928331214,
"density_atomic": 0.09868825684358573,
"volume": 243.19002855667406,
"volume_molar": 6.102185764152963,
"formula_full": "Mn8 O14 F2",
"formula_reduced": "Mn4O7F",
"formula_anonymous": "AB4C7",
"energy": -191.75012294,
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"updated_at": "2021-11-28T01:38:08.141000Z",
"spacegroup": 5
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{
"id": "mp-1376498",
"created_at": "2022-09-04T14:47:34.630215Z",
"structure_string": "Zn2 Sn2 P4 O14\n1.0\n7.000168 0.000000 0.000000\n1.986356 6.763814 0.000000\n0.937795 2.628166 6.589401\nZn Sn P O\n2 2 4 14\ndirect\n0.206284 0.947282 0.591118 Zn\n0.793716 0.052718 0.408882 Zn\n0.282384 0.273784 0.896174 Sn\n0.717616 0.726216 0.103826 Sn\n0.823432 0.204177 0.785842 P\n0.176568 0.795823 0.214158 P\n0.369586 0.326098 0.341068 P\n0.630414 0.673902 0.658932 P\n0.297801 0.560598 0.357502 O\n0.702199 0.439402 0.642498 O\n0.968495 0.227821 0.909298 O\n0.031505 0.772179 0.090702 O\n0.410022 0.693054 0.728883 O\n0.589978 0.306946 0.271117 O\n0.654742 0.830453 0.440127 O\n0.345258 0.169547 0.559873 O\n0.077002 0.897603 0.373803 O\n0.922998 0.102397 0.626197 O\n0.334599 0.910428 0.085815 O\n0.665401 0.089572 0.914185 O\n0.764349 0.686841 0.802444 O\n0.235651 0.313159 0.197556 O\n",
"nsites": 22,
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"elements": [
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"P",
"O"
],
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"volume": 311.99386682099754,
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"formula_full": "Zn2 Sn2 P4 O14",
"formula_reduced": "ZnSnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -153.61577165,
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"spacegroup": 2
},
{
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{
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{
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{
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}