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{
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"results": [
{
"id": "mp-27557",
"created_at": "2022-09-04T14:47:13.905397Z",
"structure_string": "Na32 Fe8 O28\n1.0\n11.123075 0.000000 0.000000\n0.000000 8.791261 0.000000\n0.000000 3.091735 9.731973\nNa Fe O\n32 8 28\ndirect\n0.749718 0.286016 0.430161 Na\n0.024256 0.880787 0.422982 Na\n0.475744 0.880787 0.922982 Na\n0.975744 0.119213 0.577018 Na\n0.759766 0.894361 0.032921 Na\n0.259766 0.105639 0.467079 Na\n0.240234 0.105639 0.967079 Na\n0.740234 0.894361 0.532921 Na\n0.552835 0.743159 0.211746 Na\n0.052835 0.256841 0.288254 Na\n0.447165 0.256841 0.788254 Na\n0.947165 0.743159 0.711746 Na\n0.504755 0.660976 0.516470 Na\n0.004755 0.339024 0.983530 Na\n0.495245 0.339024 0.483530 Na\n0.995245 0.660976 0.016470 Na\n0.731668 0.500152 0.627247 Na\n0.231668 0.499848 0.872753 Na\n0.268332 0.499848 0.372753 Na\n0.768332 0.500152 0.127247 Na\n0.038930 0.916414 0.143392 Na\n0.750282 0.286016 0.930161 Na\n0.524256 0.119213 0.077018 Na\n0.249718 0.713984 0.069839 Na\n0.972968 0.432201 0.644346 Na\n0.472968 0.567799 0.855654 Na\n0.027032 0.567799 0.355654 Na\n0.527032 0.432201 0.144346 Na\n0.461070 0.916414 0.643392 Na\n0.961070 0.083586 0.856608 Na\n0.538930 0.083586 0.356608 Na\n0.250282 0.713984 0.569839 Na\n0.716741 0.691418 0.846926 Fe\n0.216741 0.308582 0.653074 Fe\n0.283259 0.308582 0.153074 Fe\n0.783259 0.691418 0.346926 Fe\n0.703025 0.093567 0.726186 Fe\n0.203025 0.906433 0.773814 Fe\n0.296975 0.906433 0.273814 Fe\n0.796975 0.093567 0.226186 Fe\n0.110798 0.896045 0.620568 O\n0.610798 0.103955 0.879432 O\n0.889202 0.103955 0.379432 O\n0.389202 0.896045 0.120568 O\n0.115447 0.328497 0.496487 O\n0.615447 0.671503 0.003513 O\n0.884553 0.671503 0.503513 O\n0.384553 0.328497 0.996487 O\n0.610461 0.106162 0.566445 O\n0.110461 0.893838 0.933555 O\n0.389539 0.893838 0.433555 O\n0.889539 0.106162 0.066445 O\n0.824621 0.252155 0.683062 O\n0.324621 0.747845 0.816938 O\n0.175379 0.747845 0.316938 O\n0.675379 0.252155 0.183062 O\n0.618976 0.677181 0.699034 O\n0.118976 0.322819 0.800966 O\n0.381024 0.322819 0.300966 O\n0.881024 0.677181 0.199034 O\n0.348926 0.458257 0.605362 O\n0.848926 0.541743 0.894638 O\n0.651074 0.541743 0.394638 O\n0.151074 0.458257 0.105362 O\n0.301567 0.103028 0.715979 O\n0.801567 0.896972 0.784021 O\n0.698433 0.896972 0.284021 O\n0.198433 0.103028 0.215979 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 2.8449231714314864,
"density_atomic": 0.07145489377535366,
"volume": 951.6493049977029,
"volume_molar": 8.427891277724026,
"formula_full": "Na32 Fe8 O28",
"formula_reduced": "Na8Fe2O7",
"formula_anonymous": "A2B7C8",
"energy": -362.10964602,
"energy_per_atom": -5.325141853235294,
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"energy_uncorrected": -324.82564602,
"band_gap": 2.1091,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.015000Z",
"spacegroup": 14
},
{
"id": "mp-569074",
"created_at": "2022-09-04T14:47:13.779058Z",
"structure_string": "Th14 Pt6\n1.0\n5.038929 -8.727681 0.000000\n5.038929 8.727681 0.000000\n0.000000 0.000000 6.463049\nTh Pt\n14 6\ndirect\n0.666667 0.333333 0.581662 Th\n0.333333 0.666667 0.081662 Th\n0.871511 0.743022 0.745611 Th\n0.256978 0.128489 0.745611 Th\n0.871511 0.128489 0.745611 Th\n0.128489 0.256978 0.245611 Th\n0.743022 0.871511 0.245611 Th\n0.128489 0.871511 0.245611 Th\n0.455830 0.911661 0.531169 Th\n0.088339 0.544170 0.531169 Th\n0.455830 0.544170 0.531169 Th\n0.544170 0.088339 0.031169 Th\n0.911661 0.455830 0.031169 Th\n0.544170 0.455830 0.031169 Th\n0.188323 0.376645 0.810682 Pt\n0.623355 0.811677 0.810682 Pt\n0.188323 0.811677 0.810682 Pt\n0.811677 0.623355 0.310682 Pt\n0.376645 0.188323 0.310682 Pt\n0.811677 0.188323 0.310682 Pt\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Th",
"Pt"
],
"chemical_system": "Pt-Th",
"density": 12.908392789242765,
"density_atomic": 0.03518239888176759,
"volume": 568.4660692754667,
"volume_molar": 17.116913432303857,
"formula_full": "Th14 Pt6",
"formula_reduced": "Th7Pt3",
"formula_anonymous": "A3B7",
"energy": -154.98959574,
"energy_per_atom": -7.749479787,
"energy_above_hull": null,
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"energy_uncorrected": -154.98959574,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:57.085000Z",
"spacegroup": 186
},
{
"id": "mp-1233407",
"created_at": "2022-09-04T14:47:13.874004Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O10\n1.0\n0.017025 -0.526660 6.156963\n-0.016265 6.181177 -0.535108\n-8.207931 2.846775 2.790000\nSr Ca Mn Ga O\n4 1 2 2 10\ndirect\n0.031545 0.680981 0.783314 Sr\n0.932480 0.359316 0.205069 Sr\n0.690140 0.033111 0.780890 Sr\n0.361924 0.937180 0.204483 Sr\n0.373762 0.367411 0.759733 Ca\n0.482012 0.487780 0.042885 Mn\n0.973107 0.971926 0.042589 Mn\n0.690753 0.693078 0.475632 Ga\n0.334294 0.330553 0.475858 Ga\n0.239341 0.246280 0.014387 O\n0.250992 0.751397 0.002553 O\n0.749565 0.250393 0.994476 O\n0.754337 0.749308 0.996360 O\n0.689880 0.692559 0.679855 O\n0.308699 0.299967 0.292797 O\n0.132333 0.125969 0.680202 O\n0.898445 0.907560 0.292565 O\n0.353997 0.638489 0.502499 O\n0.645250 0.357695 0.502423 O\n",
"nsites": 19,
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"elements": [
"Sr",
"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O-Sr",
"density": 4.283635468840556,
"density_atomic": 0.0612767016330311,
"volume": 310.06890863326237,
"volume_molar": 9.82778217415308,
"formula_full": "Sr4 Ca1 Mn2 Ga2 O10",
"formula_reduced": "Sr4CaMn2(GaO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -130.43474178,
"energy_per_atom": -6.864986409473684,
"energy_above_hull": null,
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"energy_uncorrected": -120.22874178,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 9.9966763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.214000Z",
"spacegroup": 8
},
{
"id": "mp-1200788",
"created_at": "2022-09-04T14:47:13.881840Z",
"structure_string": "Cu12 P32 Se24 Br12\n1.0\n6.593497 0.000000 0.000000\n0.000000 11.626881 0.000000\n0.000000 0.000000 27.464890\nCu P Se Br\n12 32 24 12\ndirect\n0.701823 0.362172 0.750000 Cu\n0.201823 0.137828 0.750000 Cu\n0.298177 0.637828 0.250000 Cu\n0.798177 0.862172 0.250000 Cu\n0.239147 0.361147 0.503710 Cu\n0.739147 0.138853 0.996290 Cu\n0.760853 0.638853 0.003710 Cu\n0.260853 0.861147 0.496290 Cu\n0.760853 0.638853 0.496290 Cu\n0.260853 0.861147 0.003710 Cu\n0.239147 0.361147 0.996290 Cu\n0.739147 0.138853 0.503710 Cu\n0.598582 0.452872 0.681819 P\n0.098582 0.047128 0.818181 P\n0.401418 0.547128 0.181819 P\n0.901418 0.952872 0.318181 P\n0.401418 0.547128 0.318181 P\n0.901418 0.952872 0.181819 P\n0.598582 0.452872 0.818181 P\n0.098582 0.047128 0.681819 P\n0.639326 0.574613 0.568221 P\n0.139326 0.925387 0.931779 P\n0.360674 0.425387 0.068221 P\n0.860674 0.074613 0.431779 P\n0.360674 0.425387 0.431779 P\n0.860674 0.074613 0.068221 P\n0.639326 0.574613 0.931779 P\n0.139326 0.925387 0.568221 P\n0.345908 0.636219 0.602139 P\n0.845908 0.863781 0.897861 P\n0.654092 0.363781 0.102139 P\n0.154092 0.136219 0.397861 P\n0.654092 0.363781 0.397861 P\n0.154092 0.136219 0.102139 P\n0.345908 0.636219 0.897861 P\n0.845908 0.863781 0.602139 P\n0.371785 0.456049 0.569563 P\n0.871785 0.043951 0.930437 P\n0.628215 0.543951 0.069563 P\n0.128215 0.956049 0.430437 P\n0.628215 0.543951 0.430437 P\n0.128215 0.956049 0.069563 P\n0.371785 0.456049 0.930437 P\n0.871785 0.043951 0.569563 P\n0.424047 0.333326 0.631732 Se\n0.924047 0.166674 0.868268 Se\n0.575953 0.666674 0.131732 Se\n0.075953 0.833326 0.368268 Se\n0.575953 0.666674 0.368268 Se\n0.075953 0.833326 0.131732 Se\n0.424047 0.333326 0.868268 Se\n0.924047 0.166674 0.631732 Se\n0.843280 0.520917 0.630492 Se\n0.343280 0.979083 0.869508 Se\n0.156720 0.479083 0.130492 Se\n0.656720 0.020917 0.369508 Se\n0.156720 0.479083 0.369508 Se\n0.656720 0.020917 0.130492 Se\n0.843280 0.520917 0.869508 Se\n0.343280 0.979083 0.630492 Se\n0.389023 0.610765 0.683037 Se\n0.889023 0.889235 0.816963 Se\n0.610977 0.389235 0.183037 Se\n0.110977 0.110765 0.316963 Se\n0.610977 0.389235 0.316963 Se\n0.110977 0.110765 0.183037 Se\n0.389023 0.610765 0.816963 Se\n0.889023 0.889235 0.683037 Se\n0.074029 0.340342 0.750000 Br\n0.574029 0.159658 0.750000 Br\n0.925971 0.659658 0.250000 Br\n0.425971 0.840342 0.250000 Br\n0.869773 0.339692 0.512039 Br\n0.369773 0.160308 0.987961 Br\n0.130227 0.660308 0.012039 Br\n0.630227 0.839692 0.487961 Br\n0.130227 0.660308 0.487961 Br\n0.630227 0.839692 0.012039 Br\n0.869773 0.339692 0.987961 Br\n0.369773 0.160308 0.512039 Br\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cu",
"P",
"Se",
"Br"
],
"chemical_system": "Br-Cu-P-Se",
"density": 3.6338500213369707,
"density_atomic": 0.03799558036807861,
"volume": 2105.5080413302685,
"volume_molar": 15.849582245253467,
"formula_full": "Cu12 P32 Se24 Br12",
"formula_reduced": "Cu3P8(Se2Br)3",
"formula_anonymous": "A3B3C6D8",
"energy": -358.27111961,
"energy_per_atom": -4.478388995125,
"energy_above_hull": null,
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"energy_uncorrected": -340.53511961,
"band_gap": 1.3645999999999998,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.224000Z",
"spacegroup": 62
},
{
"id": "mp-1101069",
"created_at": "2022-09-04T14:47:14.201402Z",
"structure_string": "Cr2 P2 Se6\n1.0\n5.494194 3.177419 0.000000\n-5.494194 3.177419 0.000000\n0.000000 2.108830 6.687189\nCr P Se\n2 2 6\ndirect\n0.667296 0.332704 0.000000 Cr\n0.332704 0.667296 0.000000 Cr\n0.056671 0.056671 0.831700 P\n0.943329 0.943329 0.168300 P\n0.711632 0.711632 0.770585 Se\n0.288368 0.288368 0.229415 Se\n0.076205 0.440333 0.771228 Se\n0.440333 0.076205 0.771228 Se\n0.923795 0.559667 0.228772 Se\n0.559667 0.923795 0.228772 Se\n",
"nsites": 10,
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"elements": [
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"P",
"Se"
],
"chemical_system": "Cr-P-Se",
"density": 4.549599723463025,
"density_atomic": 0.042829985566508834,
"volume": 233.48128344501615,
"volume_molar": 14.06057153731345,
"formula_full": "Cr2 P2 Se6",
"formula_reduced": "CrPSe3",
"formula_anonymous": "ABC3",
"energy": -56.55635716,
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"updated_at": "2021-11-28T01:37:56.493000Z",
"spacegroup": 12
},
{
"id": "mp-1019514",
"created_at": "2022-09-04T14:47:14.328793Z",
"structure_string": "Al6 P6 O24\n1.0\n6.199832 0.000000 0.000000\n-1.613149 7.428184 0.000000\n-2.175432 -1.767842 8.233638\nAl P O\n6 6 24\ndirect\n0.238106 0.311615 0.580808 Al\n0.761894 0.688385 0.419192 Al\n0.531725 0.105207 0.789881 Al\n0.468275 0.894793 0.210119 Al\n0.015725 0.701049 0.977908 Al\n0.984275 0.298951 0.022092 Al\n0.990935 0.992782 0.740126 P\n0.009065 0.007218 0.259874 P\n0.800540 0.403652 0.656908 P\n0.199460 0.596348 0.343092 P\n0.477952 0.699310 0.869603 P\n0.522048 0.300690 0.130397 P\n0.053606 0.859688 0.845158 O\n0.946394 0.140312 0.154842 O\n0.224324 0.121167 0.732711 O\n0.775676 0.878833 0.267289 O\n0.863616 0.119735 0.826654 O\n0.136384 0.880265 0.173346 O\n0.828690 0.905100 0.573219 O\n0.171310 0.094900 0.426781 O\n0.937345 0.470005 0.844782 O\n0.062655 0.529995 0.155218 O\n0.738697 0.560991 0.583317 O\n0.261303 0.439009 0.416683 O\n0.934272 0.300579 0.569258 O\n0.065728 0.699421 0.430742 O\n0.561361 0.266063 0.649636 O\n0.438639 0.733937 0.350364 O\n0.644930 0.268640 0.989085 O\n0.355070 0.731360 0.010915 O\n0.479028 0.866701 0.788490 O\n0.520972 0.133299 0.211510 O\n0.719035 0.695515 0.961126 O\n0.280965 0.304485 0.038874 O\n0.344254 0.521531 0.749368 O\n0.655746 0.478469 0.250632 O\n",
"nsites": 36,
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"elements": [
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"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 3.204336663784063,
"density_atomic": 0.09493976613987173,
"volume": 379.1877888867174,
"volume_molar": 6.343117330969378,
"formula_full": "Al6 P6 O24",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -283.05446189,
"energy_per_atom": -7.86262394138889,
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"updated_at": "2021-11-28T01:38:04.239000Z",
"spacegroup": 2
},
{
"id": "mp-1232995",
"created_at": "2022-09-04T14:47:14.422493Z",
"structure_string": "Rb2 Li1 Pu1 Cl4 O2\n1.0\n0.816225 0.000000 6.077848\n-5.975617 3.792831 -0.378501\n-5.975617 -3.792831 -0.378501\nRb Li Pu Cl O\n2 1 1 4 2\ndirect\n0.697499 0.868306 0.868306 Rb\n0.297459 0.157585 0.157585 Rb\n0.036272 0.645315 0.645315 Li\n0.478949 0.498115 0.498115 Pu\n0.787600 0.858713 0.379828 Cl\n0.787600 0.379828 0.858713 Cl\n0.224201 0.124557 0.662441 Cl\n0.224201 0.662441 0.124557 Cl\n0.624960 0.380452 0.380452 O\n0.330843 0.619134 0.619134 O\n",
"nsites": 10,
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"elements": [
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"Li",
"Pu",
"Cl",
"O"
],
"chemical_system": "Cl-Li-O-Pu-Rb",
"density": 3.621191624796052,
"density_atomic": 0.03660867376243157,
"volume": 273.15930822553224,
"volume_molar": 16.45003804038381,
"formula_full": "Rb2 Li1 Pu1 Cl4 O2",
"formula_reduced": "Rb2LiPu(Cl2O)2",
"formula_anonymous": "ABC2D2E4",
"energy": -60.26822173,
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"updated_at": "2021-11-28T01:38:00.483000Z",
"spacegroup": 8
},
{
"id": "mp-1227488",
"created_at": "2022-09-04T14:47:13.809196Z",
"structure_string": "Ca2 Bi4 Au12\n1.0\n2.851347 -4.938678 0.000000\n2.851347 4.938678 0.000000\n0.000000 0.000000 14.071254\nCa Bi Au\n2 4 12\ndirect\n0.000000 0.000000 0.583756 Ca\n0.666667 0.333333 0.913496 Ca\n0.666667 0.333333 0.665689 Bi\n0.333333 0.666667 0.006225 Bi\n0.000000 0.000000 0.328714 Bi\n0.333333 0.666667 0.251725 Bi\n0.832733 0.167267 0.123076 Au\n0.500017 0.499983 0.459136 Au\n0.166566 0.833434 0.793259 Au\n0.832733 0.665467 0.123076 Au\n0.500017 0.000033 0.459136 Au\n0.166566 0.333133 0.793259 Au\n0.666667 0.333333 0.291958 Au\n0.333333 0.666667 0.624417 Au\n0.000000 0.000000 0.957608 Au\n0.334533 0.167267 0.123076 Au\n0.999967 0.499983 0.459136 Au\n0.666867 0.833434 0.793259 Au\n",
"nsites": 18,
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"elements": [
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"Bi",
"Au"
],
"chemical_system": "Au-Bi-Ca",
"density": 13.742207872720623,
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"volume": 396.29955280417107,
"volume_molar": 13.258731611732061,
"formula_full": "Ca2 Bi4 Au12",
"formula_reduced": "Ca(BiAu3)2",
"formula_anonymous": "AB2C6",
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