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{
"id": "mp-14648",
"created_at": "2022-09-04T14:42:43.038209Z",
"structure_string": "Na12 Zn12 P12 O48\n1.0\n8.268706 0.000000 0.000000\n0.000000 8.801765 0.000000\n0.000000 8.732255 15.500765\nNa Zn P O\n12 12 12 48\ndirect\n0.468910 0.206887 0.065112 Na\n0.968910 0.793113 0.434888 Na\n0.531090 0.793113 0.934888 Na\n0.031090 0.206887 0.565112 Na\n0.531605 0.855609 0.408062 Na\n0.031605 0.144391 0.091938 Na\n0.468395 0.144391 0.591938 Na\n0.968395 0.855609 0.908062 Na\n0.542715 0.493854 0.247525 Na\n0.042715 0.506146 0.252475 Na\n0.457285 0.506146 0.752475 Na\n0.957285 0.493854 0.747525 Na\n0.219301 0.820259 0.265056 Zn\n0.719301 0.179741 0.234944 Zn\n0.780699 0.179741 0.734944 Zn\n0.280699 0.820259 0.765056 Zn\n0.713426 0.469739 0.421211 Zn\n0.213426 0.530261 0.078789 Zn\n0.286574 0.530261 0.578789 Zn\n0.786574 0.469739 0.921211 Zn\n0.218045 0.154514 0.407391 Zn\n0.718045 0.845486 0.092609 Zn\n0.781955 0.845486 0.592609 Zn\n0.281955 0.154514 0.907391 Zn\n0.826716 0.809749 0.266569 P\n0.326716 0.190251 0.233431 P\n0.173284 0.190251 0.733431 P\n0.673284 0.809749 0.766569 P\n0.325103 0.476060 0.421467 P\n0.825103 0.523940 0.078533 P\n0.674897 0.523940 0.578533 P\n0.174897 0.476060 0.921467 P\n0.826412 0.150015 0.408326 P\n0.326412 0.849985 0.091674 P\n0.173588 0.849985 0.591674 P\n0.673588 0.150015 0.908326 P\n0.347443 0.092706 0.333177 O\n0.847443 0.907294 0.166823 O\n0.652557 0.907294 0.666823 O\n0.152557 0.092706 0.833177 O\n0.237864 0.074576 0.202615 O\n0.737864 0.925424 0.297385 O\n0.762136 0.925424 0.797385 O\n0.262136 0.074576 0.702615 O\n0.229644 0.362013 0.203866 O\n0.729644 0.637987 0.296134 O\n0.770356 0.637987 0.796134 O\n0.270356 0.362013 0.703866 O\n0.495421 0.240159 0.189082 O\n0.995421 0.759841 0.310918 O\n0.504579 0.759841 0.810918 O\n0.004579 0.240159 0.689082 O\n0.231422 0.408464 0.367758 O\n0.731422 0.591536 0.132242 O\n0.768578 0.591536 0.632242 O\n0.268578 0.408464 0.867758 O\n0.230985 0.743282 0.177231 O\n0.226721 0.429775 0.504958 O\n0.773279 0.570225 0.495042 O\n0.273279 0.429775 0.004958 O\n0.351959 0.676527 0.366880 O\n0.851959 0.323473 0.133120 O\n0.648041 0.323473 0.633120 O\n0.148041 0.676527 0.866880 O\n0.490669 0.380694 0.448306 O\n0.990669 0.619306 0.051694 O\n0.509331 0.619306 0.551694 O\n0.009331 0.380694 0.948306 O\n0.347857 0.737934 0.046620 O\n0.847857 0.262066 0.453380 O\n0.652143 0.262066 0.953380 O\n0.152143 0.737934 0.546620 O\n0.994704 0.100619 0.387770 O\n0.494704 0.899381 0.112230 O\n0.005296 0.899381 0.612230 O\n0.505296 0.100619 0.887770 O\n0.267119 0.022355 0.531911 O\n0.767119 0.977645 0.968089 O\n0.732881 0.977645 0.468089 O\n0.232881 0.022355 0.031911 O\n0.269015 0.743282 0.677231 O\n0.769015 0.256718 0.822769 O\n0.730985 0.256718 0.322769 O\n0.726721 0.570225 0.995042 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 3.238907070953431,
"density_atomic": 0.07445928032171392,
"volume": 1128.1333856178005,
"volume_molar": 8.087831005054468,
"formula_full": "Na12 Zn12 P12 O48",
"formula_reduced": "NaZnPO4",
"formula_anonymous": "ABCD4",
"energy": -542.0033648,
"energy_per_atom": -6.4524210095238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.0273648,
"band_gap": 4.0392,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1631016,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.258000Z",
"spacegroup": 14
},
{
"id": "mp-1235327",
"created_at": "2022-09-04T14:42:43.052877Z",
"structure_string": "Li1 In4 Hg2 O8\n1.0\n-0.000973 4.656164 4.656614\n4.862524 -0.206886 4.862524\n4.656614 4.656164 -0.000973\nLi In Hg O\n1 4 2 8\ndirect\n0.001033 0.500001 0.001033 Li\n0.500086 0.500001 0.000075 In\n0.499970 0.000038 0.499970 In\n0.000075 0.500001 0.500086 In\n0.499954 0.500034 0.499954 In\n0.146245 0.060524 0.146245 Hg\n0.853398 0.939453 0.853398 Hg\n0.258210 0.271349 0.258210 O\n0.712039 0.271016 0.258548 O\n0.741710 0.728754 0.287845 O\n0.727111 0.318722 0.727111 O\n0.272930 0.681253 0.272930 O\n0.258548 0.271016 0.712039 O\n0.287845 0.728754 0.741710 O\n0.741472 0.729084 0.741472 O\n",
"nsites": 15,
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"elements": [
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"In",
"Hg",
"O"
],
"chemical_system": "Hg-In-Li-O",
"density": 7.673960017371057,
"density_atomic": 0.06964167461577957,
"volume": 215.38827265077376,
"volume_molar": 8.647323306374787,
"formula_full": "Li1 In4 Hg2 O8",
"formula_reduced": "LiIn4(HgO4)2",
"formula_anonymous": "AB2C4D8",
"energy": -76.50656604,
"energy_per_atom": -5.100437736,
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"energy_uncorrected": -71.01056604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.75e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.340000Z",
"spacegroup": 166
},
{
"id": "mp-1185709",
"created_at": "2022-09-04T14:42:43.058664Z",
"structure_string": "Mg16 Al12 Sn1\n1.0\n5.285953 -7.470056 0.000000\n5.285953 7.470056 0.000000\n-5.270656 0.000000 7.480857\nMg Al Sn\n16 12 1\ndirect\n0.684029 0.684029 0.285685 Mg\n0.398388 0.398388 0.710353 Mg\n0.002134 0.002134 0.002134 Mg\n0.999498 0.999498 0.345934 Mg\n0.599025 0.317306 0.000891 Mg\n0.710353 0.398388 0.398388 Mg\n0.317306 0.000891 0.599025 Mg\n0.345934 0.999498 0.999498 Mg\n0.684029 0.285685 0.684029 Mg\n0.000891 0.599025 0.317306 Mg\n0.599025 0.000891 0.317306 Mg\n0.285685 0.684029 0.684029 Mg\n0.999498 0.345934 0.999498 Mg\n0.000891 0.317306 0.599025 Mg\n0.398388 0.710353 0.398388 Mg\n0.317306 0.599025 0.000891 Mg\n0.362567 0.362567 0.175674 Al\n0.184205 0.184205 0.815535 Al\n0.816720 0.631909 0.004721 Al\n0.362567 0.175674 0.362567 Al\n0.004721 0.816720 0.631909 Al\n0.184205 0.815535 0.184205 Al\n0.004721 0.631909 0.816720 Al\n0.631909 0.004721 0.816720 Al\n0.815535 0.184205 0.184205 Al\n0.816720 0.004721 0.631909 Al\n0.175674 0.362567 0.362567 Al\n0.631909 0.816720 0.004721 Al\n0.666137 0.666137 0.666137 Sn\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Sn"
],
"chemical_system": "Al-Mg-Sn",
"density": 2.3367601619557483,
"density_atomic": 0.04908733950315051,
"volume": 590.783698883064,
"volume_molar": 12.268215839266434,
"formula_full": "Mg16 Al12 Sn1",
"formula_reduced": "Mg16Al12Sn",
"formula_anonymous": "AB12C16",
"energy": -75.12737337,
"energy_per_atom": -2.5905990817241378,
"energy_above_hull": null,
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"energy_uncorrected": -75.12737337,
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"updated_at": "2021-11-28T01:35:55.704000Z",
"spacegroup": 160
},
{
"id": "mp-1198766",
"created_at": "2022-09-04T14:42:43.060523Z",
"structure_string": "Mn4 Se8 O36\n1.0\n0.000000 -4.996125 0.000000\n-8.449597 0.000000 1.627054\n-0.139692 0.000000 -15.916850\nMn Se O\n4 8 36\ndirect\n0.254741 0.747497 0.989266 Mn\n0.245259 0.247497 0.489266 Mn\n0.745259 0.252503 0.010734 Mn\n0.754741 0.752503 0.510734 Mn\n0.760535 0.635956 0.106913 Se\n0.739465 0.135956 0.606913 Se\n0.239465 0.364044 0.893087 Se\n0.260535 0.864044 0.393087 Se\n0.241903 0.111732 0.117627 Se\n0.258097 0.611732 0.617627 Se\n0.758097 0.888268 0.882373 Se\n0.741903 0.388268 0.382373 Se\n0.581350 0.761235 0.056681 O\n0.918650 0.261235 0.556681 O\n0.418650 0.238765 0.943319 O\n0.081350 0.738765 0.443319 O\n0.078398 0.626828 0.065631 O\n0.421602 0.126828 0.565631 O\n0.921602 0.373172 0.934369 O\n0.578398 0.873172 0.434369 O\n0.626701 0.451269 0.083150 O\n0.873299 0.951269 0.583150 O\n0.373299 0.548731 0.916850 O\n0.126701 0.048731 0.416850 O\n0.762241 0.698291 0.209399 O\n0.737759 0.198291 0.709399 O\n0.237759 0.301709 0.790601 O\n0.262241 0.801709 0.290601 O\n0.567318 0.133704 0.088426 O\n0.932682 0.633704 0.588426 O\n0.432682 0.866296 0.911574 O\n0.067318 0.366296 0.411574 O\n0.056913 0.258533 0.086483 O\n0.443087 0.758533 0.586483 O\n0.943087 0.741467 0.913517 O\n0.556913 0.241467 0.413517 O\n0.118969 0.936617 0.065243 O\n0.381031 0.436617 0.565243 O\n0.881031 0.063383 0.934757 O\n0.618969 0.563383 0.434757 O\n0.229336 0.121278 0.220559 O\n0.270664 0.621278 0.720559 O\n0.770664 0.878722 0.779441 O\n0.729336 0.378722 0.279441 O\n0.791124 0.995307 0.250682 O\n0.708876 0.495307 0.750682 O\n0.208876 0.004693 0.749318 O\n0.291124 0.504693 0.249318 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mn-O-Se",
"density": 3.5215857374084627,
"density_atomic": 0.07131509987741078,
"volume": 673.0692389481475,
"volume_molar": 8.444411871191289,
"formula_full": "Mn4 Se8 O36",
"formula_reduced": "MnSe2O9",
"formula_anonymous": "AB2C9",
"energy": -284.12617974,
"energy_per_atom": -5.91929541125,
"energy_above_hull": null,
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"energy_uncorrected": -252.72217974,
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"updated_at": "2021-11-28T01:36:01.707000Z",
"spacegroup": 14
},
{
"id": "mp-600109",
"created_at": "2022-09-04T14:42:43.061249Z",
"structure_string": "Si60 O120\n1.0\n10.069225 0.000000 0.000000\n0.000000 10.069225 0.000000\n0.000000 0.000000 34.484045\nSi O\n60 120\ndirect\n0.099317 0.701565 0.903227 Si\n0.798435 0.099317 0.403227 Si\n0.701565 0.400683 0.403227 Si\n0.599317 0.298435 0.596773 Si\n0.900683 0.201565 0.596773 Si\n0.400683 0.798435 0.903227 Si\n0.201565 0.599317 0.096773 Si\n0.298435 0.900683 0.096773 Si\n0.900683 0.298435 0.096773 Si\n0.201565 0.900683 0.596773 Si\n0.298435 0.599317 0.596773 Si\n0.400683 0.701565 0.403227 Si\n0.099317 0.798435 0.403227 Si\n0.599317 0.201565 0.096773 Si\n0.798435 0.400683 0.903227 Si\n0.701565 0.099317 0.903227 Si\n0.045867 0.045867 0.457241 Si\n0.454133 0.045867 0.957241 Si\n0.045867 0.454133 0.957241 Si\n0.545867 0.954133 0.042759 Si\n0.954133 0.545867 0.042759 Si\n0.454133 0.454133 0.457241 Si\n0.545867 0.545867 0.542759 Si\n0.954133 0.954133 0.542759 Si\n0.095115 0.095115 0.272183 Si\n0.404885 0.095115 0.772183 Si\n0.095115 0.404885 0.772183 Si\n0.595115 0.904885 0.227817 Si\n0.904885 0.595115 0.227817 Si\n0.404885 0.404885 0.272183 Si\n0.595115 0.595115 0.727817 Si\n0.904885 0.904885 0.727817 Si\n0.108626 0.108626 0.745886 Si\n0.391374 0.108626 0.245886 Si\n0.108626 0.391374 0.245886 Si\n0.608626 0.891374 0.754114 Si\n0.891374 0.608626 0.754114 Si\n0.391374 0.391374 0.745886 Si\n0.608626 0.608626 0.254114 Si\n0.891374 0.891374 0.254114 Si\n0.955134 0.955134 0.336498 Si\n0.544866 0.955134 0.836498 Si\n0.955134 0.544866 0.836498 Si\n0.455134 0.044866 0.163502 Si\n0.044866 0.455134 0.163502 Si\n0.544866 0.544866 0.336498 Si\n0.455134 0.455134 0.663502 Si\n0.044866 0.044866 0.663502 Si\n0.144080 0.144080 0.065183 Si\n0.355920 0.144080 0.565183 Si\n0.144080 0.355920 0.565183 Si\n0.644080 0.855920 0.434817 Si\n0.855920 0.644080 0.434817 Si\n0.355920 0.355920 0.065183 Si\n0.644080 0.644080 0.934817 Si\n0.855920 0.855920 0.934817 Si\n0.250000 0.250000 0.489790 Si\n0.250000 0.250000 0.989790 Si\n0.750000 0.750000 0.010210 Si\n0.750000 0.750000 0.510210 Si\n0.006017 0.819745 0.921067 O\n0.680255 0.006017 0.421067 O\n0.819745 0.493983 0.421067 O\n0.506017 0.180255 0.578933 O\n0.993983 0.319745 0.578933 O\n0.493983 0.680255 0.921067 O\n0.319745 0.506017 0.078933 O\n0.180255 0.993983 0.078933 O\n0.993983 0.180255 0.078933 O\n0.319745 0.993983 0.578933 O\n0.180255 0.506017 0.578933 O\n0.493983 0.819745 0.421067 O\n0.006017 0.680255 0.421067 O\n0.506017 0.319745 0.078933 O\n0.680255 0.493983 0.921067 O\n0.819745 0.006017 0.921067 O\n0.034930 0.652502 0.862437 O\n0.847498 0.034930 0.362437 O\n0.652502 0.465070 0.362437 O\n0.534930 0.347498 0.637563 O\n0.965070 0.152502 0.637563 O\n0.465070 0.847498 0.862437 O\n0.152502 0.534930 0.137563 O\n0.347498 0.965070 0.137563 O\n0.965070 0.347498 0.137563 O\n0.152502 0.965070 0.637563 O\n0.347498 0.534930 0.637563 O\n0.465070 0.652502 0.362437 O\n0.034930 0.847498 0.362437 O\n0.534930 0.152502 0.137563 O\n0.847498 0.465070 0.862437 O\n0.652502 0.034930 0.862437 O\n0.106240 0.579574 0.933866 O\n0.920426 0.106240 0.433866 O\n0.579574 0.393760 0.433866 O\n0.606240 0.420426 0.566134 O\n0.893760 0.079574 0.566134 O\n0.393760 0.920426 0.933866 O\n0.079574 0.606240 0.066134 O\n0.420426 0.893760 0.066134 O\n0.893760 0.420426 0.066134 O\n0.079574 0.893760 0.566134 O\n0.420426 0.606240 0.566134 O\n0.393760 0.579574 0.433866 O\n0.106240 0.920426 0.433866 O\n0.606240 0.079574 0.066134 O\n0.920426 0.393760 0.933866 O\n0.579574 0.106240 0.933866 O\n0.250000 0.750000 0.895319 O\n0.750000 0.250000 0.395319 O\n0.750000 0.250000 0.604681 O\n0.250000 0.750000 0.104681 O\n0.750000 0.250000 0.104681 O\n0.250000 0.750000 0.604681 O\n0.250000 0.750000 0.395319 O\n0.750000 0.250000 0.895319 O\n0.159086 0.159086 0.461843 O\n0.340914 0.159086 0.961843 O\n0.159086 0.340914 0.961843 O\n0.659086 0.840914 0.038157 O\n0.840914 0.659086 0.038157 O\n0.340914 0.340914 0.461843 O\n0.659086 0.659086 0.538157 O\n0.840914 0.840914 0.538157 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.003043 0.003043 0.243910 O\n0.496957 0.003043 0.743910 O\n0.003043 0.496957 0.743910 O\n0.503043 0.996957 0.256090 O\n0.996957 0.503043 0.256090 O\n0.496957 0.496957 0.243910 O\n0.503043 0.503043 0.756090 O\n0.996957 0.996957 0.756090 O\n0.063234 0.250355 0.264160 O\n0.249645 0.063234 0.764160 O\n0.250355 0.436766 0.764160 O\n0.563234 0.749645 0.235840 O\n0.936766 0.750355 0.235840 O\n0.436766 0.249645 0.264160 O\n0.750355 0.563234 0.735840 O\n0.749645 0.936766 0.735840 O\n0.936766 0.749645 0.735840 O\n0.750355 0.936766 0.235840 O\n0.749645 0.563234 0.235840 O\n0.436766 0.250355 0.764160 O\n0.063234 0.249645 0.764160 O\n0.563234 0.750355 0.735840 O\n0.249645 0.436766 0.264160 O\n0.250355 0.063234 0.264160 O\n0.060302 0.060302 0.317323 O\n0.439698 0.060302 0.817323 O\n0.060302 0.439698 0.817323 O\n0.560302 0.939698 0.182677 O\n0.939698 0.560302 0.182677 O\n0.439698 0.439698 0.317323 O\n0.560302 0.560302 0.682677 O\n0.939698 0.939698 0.682677 O\n0.121645 0.121645 0.698708 O\n0.378355 0.121645 0.198708 O\n0.121645 0.378355 0.198708 O\n0.621645 0.878355 0.801292 O\n0.878355 0.621645 0.801292 O\n0.378355 0.378355 0.698708 O\n0.621645 0.621645 0.301292 O\n0.878355 0.878355 0.301292 O\n0.156727 0.156727 0.017887 O\n0.343273 0.156727 0.517887 O\n0.156727 0.343273 0.517887 O\n0.656727 0.843273 0.482113 O\n0.843273 0.656727 0.482113 O\n0.343273 0.343273 0.017887 O\n0.656727 0.656727 0.982113 O\n0.843273 0.843273 0.982113 O\n0.250000 0.250000 0.084395 O\n0.250000 0.250000 0.584395 O\n0.750000 0.750000 0.415605 O\n0.750000 0.750000 0.915605 O\n",
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"elements": [
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],
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