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{
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{
"id": "mp-1303340",
"created_at": "2022-09-04T14:43:55.616629Z",
"structure_string": "Li2 Mn2 Co6 O16\n1.0\n2.759874 -2.838164 4.089874\n3.270668 -2.902711 -4.270177\n5.979895 5.689547 -0.091742\nLi Mn Co O\n2 2 6 16\ndirect\n0.500136 0.001465 0.503021 Li\n0.001639 0.504296 0.992965 Li\n0.501926 0.497723 0.501271 Mn\n0.998352 0.002458 0.999300 Mn\n0.000774 0.494256 0.502102 Co\n0.498479 0.001554 0.999746 Co\n0.750308 0.749809 0.247693 Co\n0.249256 0.250010 0.752269 Co\n0.250619 0.750740 0.249274 Co\n0.747552 0.248907 0.752353 Co\n0.998758 0.956110 0.233979 O\n0.496058 0.457071 0.733380 O\n0.501872 0.544477 0.264324 O\n0.001534 0.042338 0.769222 O\n0.002922 0.452859 0.745471 O\n0.500222 0.955095 0.233255 O\n0.495550 0.042066 0.770578 O\n0.003284 0.549536 0.251359 O\n0.747685 0.718411 0.476061 O\n0.250862 0.213483 0.984117 O\n0.263918 0.723931 0.475360 O\n0.747127 0.210067 0.985837 O\n0.248495 0.789868 0.017272 O\n0.738422 0.277074 0.520680 O\n0.747129 0.788956 0.017160 O\n0.257120 0.277438 0.521955 O\n",
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"volume": 286.5071854701431,
"volume_molar": 6.636102306356264,
"formula_full": "Li2 Mn2 Co6 O16",
"formula_reduced": "LiMnCo3O8",
"formula_anonymous": "ABC3D8",
"energy": -181.42815384,
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},
{
"id": "mp-1179119",
"created_at": "2022-09-04T14:43:56.171425Z",
"structure_string": "Sr1 In1 Cu3 Se4\n1.0\n6.218877 0.000000 0.000000\n0.000000 6.218877 0.000000\n0.000000 0.000000 6.218877\nSr In Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.234741 0.234741 0.234741 Se\n0.765259 0.765259 0.234741 Se\n0.234741 0.765259 0.765259 Se\n0.765259 0.234741 0.765259 Se\n",
"nsites": 9,
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"elements": [
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],
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"density": 4.894495957896203,
"density_atomic": 0.0374202433801737,
"volume": 240.5115303116509,
"volume_molar": 16.09326988821965,
"formula_full": "Sr1 In1 Cu3 Se4",
"formula_reduced": "SrInCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -36.28173058,
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"updated_at": "2021-11-28T01:36:24.290000Z",
"spacegroup": 215
},
{
"id": "mp-17395",
"created_at": "2022-09-04T14:43:56.056407Z",
"structure_string": "Tm2 Cu2 B10 O20\n1.0\n-3.153078 4.275643 6.340791\n3.153078 -4.275643 6.340791\n3.153078 4.275643 -6.340791\nTm Cu B O\n2 2 10 20\ndirect\n0.250000 0.750000 0.500000 Tm\n0.750000 0.250000 0.500000 Tm\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.092417 0.784710 0.075634 B\n0.250000 0.250000 0.000000 B\n0.750000 0.750000 0.000000 B\n0.290923 0.983217 0.075634 B\n0.907583 0.215290 0.924366 B\n0.709077 0.016783 0.924366 B\n0.592417 0.516783 0.307707 B\n0.209077 0.284710 0.692293 B\n0.407583 0.483217 0.692293 B\n0.790923 0.715290 0.307707 B\n0.456441 0.051962 0.282641 O\n0.269322 0.551962 0.595521 O\n0.956441 0.673800 0.404479 O\n0.769322 0.173800 0.717359 O\n0.230678 0.826200 0.282641 O\n0.543559 0.948038 0.717359 O\n0.730678 0.448038 0.404479 O\n0.043559 0.326200 0.595521 O\n0.908035 0.664231 0.944281 O\n0.719949 0.963754 0.055719 O\n0.408035 0.463754 0.243805 O\n0.219949 0.164231 0.756195 O\n0.373896 0.352243 0.726139 O\n0.626104 0.647757 0.273861 O\n0.873896 0.147757 0.021654 O\n0.126104 0.852243 0.978346 O\n0.591965 0.536246 0.756195 O\n0.780051 0.835769 0.243805 O\n0.091965 0.335769 0.055719 O\n0.280051 0.036246 0.944281 O\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "B-Cu-O-Tm",
"density": 4.336999645033962,
"density_atomic": 0.0994350134243931,
"volume": 341.93186915846707,
"volume_molar": 6.056358371771152,
"formula_full": "Tm2 Cu2 B10 O20",
"formula_reduced": "TmCu(BO2)5",
"formula_anonymous": "ABC5D10",
"energy": -278.79755505,
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"updated_at": "2021-11-28T01:36:31.945000Z",
"spacegroup": 72
},
{
"id": "mp-1182240",
"created_at": "2022-09-04T14:43:56.204872Z",
"structure_string": "Ba1 Tl1 Cu3 Se4\n1.0\n6.430088 0.000000 0.000000\n0.000000 6.430088 0.000000\n0.000000 0.000000 6.430088\nBa Tl Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.231028 0.231028 0.231028 Se\n0.768972 0.768972 0.231028 Se\n0.231028 0.768972 0.768972 Se\n0.768972 0.231028 0.768972 Se\n",
"nsites": 9,
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"elements": [
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"Tl",
"Cu",
"Se"
],
"chemical_system": "Ba-Cu-Se-Tl",
"density": 5.297739814914457,
"density_atomic": 0.033852578958784046,
"volume": 265.8586222029824,
"volume_molar": 17.789311612955792,
"formula_full": "Ba1 Tl1 Cu3 Se4",
"formula_reduced": "BaTlCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -34.53823355,
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"energy_above_hull": null,
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"energy_uncorrected": -32.65023355,
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"updated_at": "2021-11-28T01:36:21.599000Z",
"spacegroup": 215
},
{
"id": "mp-560263",
"created_at": "2022-09-04T14:43:56.652081Z",
"structure_string": "Pr8 Se6 O20 F12\n1.0\n3.599913 11.318250 0.000000\n-3.599913 11.318250 0.000000\n0.000000 1.335760 8.334360\nPr Se O F\n8 6 20 12\ndirect\n0.855551 0.719061 0.669601 Pr\n0.543772 0.714483 0.469356 Pr\n0.456228 0.285517 0.530644 Pr\n0.719061 0.855551 0.169601 Pr\n0.285517 0.456228 0.030644 Pr\n0.144449 0.280939 0.330399 Pr\n0.280939 0.144449 0.830399 Pr\n0.714483 0.543772 0.969356 Pr\n0.984117 0.830107 0.366387 Se\n0.389619 0.610381 0.750000 Se\n0.169893 0.015883 0.133613 Se\n0.830107 0.984117 0.866387 Se\n0.015883 0.169893 0.633613 Se\n0.610381 0.389619 0.250000 Se\n0.582084 0.540446 0.756373 O\n0.749054 0.290289 0.080198 O\n0.039485 0.249903 0.099669 O\n0.417916 0.459554 0.243627 O\n0.107451 0.637226 0.508450 O\n0.892549 0.362774 0.491550 O\n0.637226 0.107451 0.008450 O\n0.750097 0.960515 0.400331 O\n0.250946 0.709711 0.919802 O\n0.743200 0.024104 0.690850 O\n0.256800 0.975896 0.309150 O\n0.362774 0.892549 0.991550 O\n0.024104 0.743200 0.190850 O\n0.540446 0.582084 0.256373 O\n0.709711 0.250946 0.419802 O\n0.459554 0.417916 0.743627 O\n0.290289 0.749054 0.580198 O\n0.960515 0.750097 0.900331 O\n0.975896 0.256800 0.809150 O\n0.249903 0.039485 0.599669 O\n0.518762 0.034960 0.632757 F\n0.645888 0.711800 0.702021 F\n0.354112 0.288200 0.297979 F\n0.643838 0.848256 0.919714 F\n0.848256 0.643838 0.419714 F\n0.965040 0.481238 0.867243 F\n0.711800 0.645888 0.202021 F\n0.356162 0.151744 0.080286 F\n0.481238 0.965040 0.367243 F\n0.034960 0.518762 0.132757 F\n0.288200 0.354112 0.797979 F\n0.151744 0.356162 0.580286 F\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Pr",
"Se",
"O",
"F"
],
"chemical_system": "F-O-Pr-Se",
"density": 5.254240657722316,
"density_atomic": 0.0677305017040353,
"volume": 679.1622510196079,
"volume_molar": 8.891327553301158,
"formula_full": "Pr8 Se6 O20 F12",
"formula_reduced": "Pr4Se3(O5F3)2",
"formula_anonymous": "A3B4C6D10",
"energy": -318.23974525,
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"updated_at": "2021-11-28T01:36:14.139000Z",
"spacegroup": 15
},
{
"id": "mp-1198043",
"created_at": "2022-09-04T14:43:55.581921Z",
"structure_string": "Sr2 Sc8 Si10 O34\n1.0\n19.450895 0.000000 0.000000\n0.000000 5.332766 0.000000\n0.000000 1.891136 6.357457\nSr Sc Si O\n2 8 10 34\ndirect\n0.250000 0.767403 0.777250 Sr\n0.750000 0.232597 0.222750 Sr\n0.037973 0.696261 0.112033 Sc\n0.537973 0.303739 0.887967 Sc\n0.962027 0.303739 0.887967 Sc\n0.462027 0.696261 0.112033 Sc\n0.159921 0.358270 0.462144 Sc\n0.659921 0.641730 0.537856 Sc\n0.840079 0.641730 0.537856 Sc\n0.340079 0.358270 0.462144 Sc\n0.250000 0.938026 0.258348 Si\n0.750000 0.061974 0.741652 Si\n0.132993 0.234991 0.985068 Si\n0.632993 0.765009 0.014932 Si\n0.867007 0.765009 0.014932 Si\n0.367007 0.234991 0.985068 Si\n0.063305 0.802445 0.590501 Si\n0.563305 0.197555 0.409499 Si\n0.936695 0.197555 0.409499 Si\n0.436695 0.802445 0.590501 Si\n0.250000 0.149750 0.395611 O\n0.750000 0.850250 0.604389 O\n0.250000 0.636523 0.408295 O\n0.750000 0.363477 0.591705 O\n0.183452 0.978115 0.099003 O\n0.683452 0.021885 0.900997 O\n0.816548 0.021885 0.900997 O\n0.316548 0.978115 0.099003 O\n0.170910 0.389095 0.766148 O\n0.670910 0.610905 0.233852 O\n0.829090 0.610905 0.233852 O\n0.329090 0.389095 0.766148 O\n0.059514 0.092057 0.966856 O\n0.559514 0.907943 0.033144 O\n0.940486 0.907943 0.033144 O\n0.440486 0.092057 0.966856 O\n0.127485 0.421597 0.144914 O\n0.627485 0.578403 0.855086 O\n0.872515 0.578403 0.855086 O\n0.372515 0.421597 0.144914 O\n0.131941 0.972820 0.602017 O\n0.631941 0.027180 0.397983 O\n0.868059 0.027180 0.397983 O\n0.368059 0.972820 0.602017 O\n0.035315 0.614561 0.818803 O\n0.535315 0.385439 0.181197 O\n0.964685 0.385439 0.181197 O\n0.464685 0.614561 0.818803 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.075481 0.626571 0.423701 O\n0.575481 0.373429 0.576299 O\n0.924519 0.373429 0.576299 O\n0.424519 0.626571 0.423701 O\n",
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],
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"volume": 659.4403969597357,
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"formula_full": "Sr2 Sc8 Si10 O34",
"formula_reduced": "SrSc4Si5O17",
"formula_anonymous": "AB4C5D17",
"energy": -469.51269171000007,
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"updated_at": "2021-11-28T01:36:27.037000Z",
"spacegroup": 11
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{
"id": "mp-24474",
"created_at": "2022-09-04T14:43:55.648299Z",
"structure_string": "Fe7 P6 H4 O24\n1.0\n6.675374 0.000000 0.000000\n-1.633987 7.941227 0.000000\n-3.113720 -2.910294 8.583197\nFe P H O\n7 6 4 24\ndirect\n0.055778 0.709675 0.516370 Fe\n0.944222 0.290325 0.483630 Fe\n0.268592 0.803916 0.280489 Fe\n0.731408 0.196084 0.719511 Fe\n0.613539 0.546022 0.886779 Fe\n0.386461 0.453978 0.113221 Fe\n0.000000 0.000000 0.000000 Fe\n0.593204 0.779199 0.633183 P\n0.406796 0.220801 0.366817 P\n0.912199 0.415164 0.170980 P\n0.087801 0.584836 0.829020 P\n0.777881 0.854345 0.226453 P\n0.222119 0.145655 0.773547 P\n0.660824 0.734203 0.420715 H\n0.177604 0.879354 0.805411 H\n0.822396 0.120646 0.194589 H\n0.339176 0.265797 0.579285 H\n0.740520 0.738759 0.531700 O\n0.259480 0.261241 0.468300 O\n0.550071 0.632654 0.701046 O\n0.449929 0.367346 0.298954 O\n0.382293 0.792035 0.511459 O\n0.617707 0.207965 0.488541 O\n0.880289 0.462873 0.834879 O\n0.119711 0.537127 0.165121 O\n0.897902 0.215685 0.104078 O\n0.014421 0.169835 0.659490 O\n0.985579 0.830165 0.340510 O\n0.225117 0.188008 0.939753 O\n0.774883 0.811992 0.060247 O\n0.569040 0.752714 0.245673 O\n0.430960 0.247286 0.754327 O\n0.789639 0.059256 0.274998 O\n0.210361 0.940744 0.725002 O\n0.273807 0.038728 0.235512 O\n0.726193 0.961272 0.764488 O\n0.302571 0.549068 0.922434 O\n0.697429 0.450932 0.077566 O\n0.063535 0.545535 0.656421 O\n0.936465 0.454465 0.343579 O\n0.102098 0.784315 0.895922 O\n",
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"formula_full": "Fe7 P6 H4 O24",
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{
"id": "mp-1174314",
"created_at": "2022-09-04T14:43:55.725066Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n2.993241 0.000000 0.000000\n-1.496621 2.582571 0.223501\n0.000000 0.039380 19.588447\nLi Mn Co O\n4 3 1 8\ndirect\n0.875171 0.750342 0.374487 Li\n0.124829 0.249658 0.625513 Li\n0.372920 0.745840 0.881240 Li\n0.627080 0.254160 0.118760 Li\n0.250455 0.500910 0.248635 Mn\n0.500000 0.000000 0.500000 Mn\n0.749545 0.499090 0.751365 Mn\n0.000000 0.000000 0.000000 Co\n0.814150 0.628299 0.557551 O\n0.064252 0.128504 0.807244 O\n0.314782 0.629563 0.055655 O\n0.564596 0.129191 0.306213 O\n0.935748 0.871496 0.192756 O\n0.185850 0.371701 0.442449 O\n0.435404 0.870809 0.693787 O\n0.685218 0.370437 0.944345 O\n",
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"formula_full": "Li4 Mn3 Co1 O8",
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"formula_anonymous": "AB3C4D8",
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{
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{
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{
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}