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{
"id": "mp-687091",
"created_at": "2022-09-04T14:48:20.178032Z",
"structure_string": "Rb8 U8 Mo12 O64\n1.0\n8.494184 0.000000 0.000000\n0.000000 9.881209 0.000000\n0.000000 0.000000 20.464150\nRb U Mo O\n8 8 12 64\ndirect\n0.485711 0.892705 0.391563 Rb\n0.695964 0.937082 0.144641 Rb\n0.514289 0.392705 0.608437 Rb\n0.304036 0.437082 0.855359 Rb\n0.195964 0.437082 0.355359 Rb\n0.014289 0.892705 0.891563 Rb\n0.804036 0.937082 0.644641 Rb\n0.985711 0.392705 0.108437 Rb\n0.827415 0.176895 0.475718 U\n0.781074 0.593274 0.782444 U\n0.218926 0.093274 0.217556 U\n0.672585 0.176895 0.975718 U\n0.327415 0.676895 0.024282 U\n0.281074 0.093274 0.717556 U\n0.718926 0.593274 0.282444 U\n0.172585 0.676895 0.524282 U\n0.513861 0.376176 0.134541 Mo\n0.486139 0.876176 0.865459 Mo\n0.244874 0.061649 0.031078 Mo\n0.744874 0.561649 0.468922 Mo\n0.755126 0.561649 0.968922 Mo\n0.986139 0.376176 0.634541 Mo\n0.255126 0.061649 0.531078 Mo\n0.924448 0.234994 0.809286 Mo\n0.424448 0.734994 0.690714 Mo\n0.075552 0.734994 0.190714 Mo\n0.013861 0.876176 0.365459 Mo\n0.575552 0.234994 0.309286 Mo\n0.358856 0.774422 0.915539 O\n0.884870 0.777665 0.314428 O\n0.673553 0.652925 0.535387 O\n0.042606 0.074203 0.531918 O\n0.178299 0.577216 0.981709 O\n0.683909 0.184957 0.240802 O\n0.072363 0.221727 0.235774 O\n0.833932 0.635123 0.893424 O\n0.858856 0.274422 0.584461 O\n0.183909 0.684957 0.259198 O\n0.326415 0.672140 0.618069 O\n0.572363 0.721727 0.264226 O\n0.891226 0.975438 0.418203 O\n0.542606 0.574203 0.968082 O\n0.316091 0.684957 0.759198 O\n0.957394 0.574203 0.468082 O\n0.173553 0.152925 0.964613 O\n0.186720 0.885401 0.019951 O\n0.044011 0.918017 0.188011 O\n0.678299 0.077216 0.518291 O\n0.884382 0.653763 0.192909 O\n0.363380 0.982437 0.816514 O\n0.615618 0.653763 0.692909 O\n0.115130 0.277665 0.685572 O\n0.544011 0.418017 0.311989 O\n0.384870 0.277665 0.185572 O\n0.826447 0.652925 0.035387 O\n0.955989 0.418017 0.811989 O\n0.813280 0.385401 0.980049 O\n0.821701 0.077216 0.018291 O\n0.127620 0.971596 0.696759 O\n0.615130 0.777665 0.814428 O\n0.673585 0.172140 0.381931 O\n0.457394 0.074203 0.031918 O\n0.608774 0.975438 0.918203 O\n0.115618 0.153763 0.807091 O\n0.627620 0.471596 0.803241 O\n0.108774 0.475438 0.581797 O\n0.173585 0.672140 0.118069 O\n0.826415 0.172140 0.881931 O\n0.136620 0.982437 0.316514 O\n0.636620 0.482437 0.183486 O\n0.141144 0.774422 0.415539 O\n0.666068 0.635123 0.393424 O\n0.384382 0.153763 0.307091 O\n0.455989 0.918017 0.688011 O\n0.479203 0.771186 0.066706 O\n0.427637 0.221727 0.735774 O\n0.020797 0.771186 0.566706 O\n0.863380 0.482437 0.683486 O\n0.520797 0.271186 0.933294 O\n0.979203 0.271186 0.433294 O\n0.321701 0.577216 0.481709 O\n0.686720 0.385401 0.480049 O\n0.391226 0.475438 0.081797 O\n0.326447 0.152925 0.464613 O\n0.166068 0.135123 0.106576 O\n0.927637 0.721727 0.764226 O\n0.372380 0.971596 0.196759 O\n0.872380 0.471596 0.303241 O\n0.641144 0.274422 0.084461 O\n0.313280 0.885401 0.519951 O\n0.816091 0.184957 0.740802 O\n0.333932 0.135123 0.606576 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
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"U",
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"O"
],
"chemical_system": "Mo-O-Rb-U",
"density": 4.604938641494838,
"density_atomic": 0.05356268844485705,
"volume": 1717.613560318472,
"volume_molar": 11.243163729915857,
"formula_full": "Rb8 U8 Mo12 O64",
"formula_reduced": "Rb2U2Mo3O16",
"formula_anonymous": "A2B2C3D16",
"energy": -786.83788983,
"energy_per_atom": -8.552585759021738,
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"is_stable": null,
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"band_gap": 2.3517,
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"updated_at": "2021-11-28T01:39:36.407000Z",
"spacegroup": 33
},
{
"id": "mp-1190845",
"created_at": "2022-09-04T14:48:20.179836Z",
"structure_string": "Nd4 Hf4 O14\n1.0\n0.000000 5.352749 5.352749\n5.352749 0.000000 5.352749\n5.352749 5.352749 0.000000\nNd Hf O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Nd\n0.125000 0.625000 0.125000 Nd\n0.125000 0.125000 0.625000 Nd\n0.125000 0.125000 0.125000 Nd\n0.125000 0.625000 0.625000 Hf\n0.625000 0.125000 0.625000 Hf\n0.625000 0.625000 0.125000 Hf\n0.625000 0.625000 0.625000 Hf\n0.707751 0.707751 0.292249 O\n0.292249 0.292249 0.707751 O\n0.707751 0.292249 0.707751 O\n0.292249 0.707751 0.292249 O\n0.292249 0.707751 0.707751 O\n0.707751 0.292249 0.292249 O\n0.542249 0.542249 0.957751 O\n0.957751 0.957751 0.542249 O\n0.542249 0.957751 0.542249 O\n0.957751 0.542249 0.957751 O\n0.957751 0.542249 0.542249 O\n0.542249 0.957751 0.957751 O\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Hf-Nd-O",
"density": 8.20121220386739,
"density_atomic": 0.07172359476044231,
"volume": 306.73309213628056,
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"formula_full": "Nd4 Hf4 O14",
"formula_reduced": "Nd2Hf2O7",
"formula_anonymous": "A2B2C7",
"energy": -215.75066583,
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"updated_at": "2021-11-28T01:39:05.285000Z",
"spacegroup": 227
},
{
"id": "mp-778135",
"created_at": "2022-09-04T14:48:20.182343Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n6.065566 0.000000 0.000000\n-1.933876 8.073028 0.000000\n-0.121713 -0.191437 10.498518\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.954336 0.281705 0.325156 Li\n0.952540 0.283148 0.825539 Li\n0.547004 0.218989 0.424663 Li\n0.545934 0.218585 0.923807 Li\n0.454303 0.781388 0.074823 Li\n0.453814 0.781678 0.575411 Li\n0.046459 0.718725 0.174523 Li\n0.046725 0.717578 0.675396 Li\n0.814833 0.580658 0.416537 Mn\n0.685541 0.920039 0.333469 Mn\n0.687703 0.917065 0.833761 Mn\n0.313756 0.079424 0.166384 Mn\n0.314243 0.079695 0.666552 Mn\n0.187006 0.419654 0.082255 Mn\n0.185820 0.420099 0.583941 Mn\n0.814492 0.578496 0.919286 Fe\n0.833139 0.096270 0.084348 B\n0.833387 0.096204 0.584920 B\n0.664989 0.404877 0.164093 B\n0.667311 0.406016 0.666042 B\n0.333202 0.595860 0.334557 B\n0.334529 0.595346 0.835078 B\n0.166392 0.903930 0.415325 B\n0.165374 0.901788 0.915372 B\n0.825232 0.123226 0.455286 O\n0.824529 0.122615 0.954758 O\n0.985774 0.812070 0.340265 O\n0.984675 0.807318 0.841676 O\n0.836024 0.520234 0.104484 O\n0.841471 0.517054 0.606308 O\n0.676877 0.378266 0.293423 O\n0.676331 0.383187 0.796015 O\n0.485011 0.310873 0.090217 O\n0.487007 0.311782 0.591946 O\n0.340746 0.016834 0.357010 O\n0.659452 0.983577 0.143204 O\n0.337964 0.015588 0.856576 O\n0.659560 0.983419 0.643596 O\n0.514252 0.688177 0.409079 O\n0.516015 0.686281 0.909784 O\n0.324182 0.622476 0.204972 O\n0.326523 0.623166 0.705544 O\n0.159631 0.483168 0.393353 O\n0.159021 0.483141 0.892932 O\n0.014088 0.188972 0.158918 O\n0.014247 0.188420 0.659556 O\n0.174457 0.876382 0.045104 O\n0.174102 0.876554 0.544751 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1215912449165883,
"density_atomic": 0.09336958935107481,
"volume": 514.086013803888,
"volume_molar": 6.449788203904827,
"formula_full": "Li8 Mn7 Fe1 B8 O24",
"formula_reduced": "Li8Mn7Fe(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -379.66135774,
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"updated_at": "2021-11-28T01:38:50.527000Z",
"spacegroup": 1
},
{
"id": "mp-975650",
"created_at": "2022-09-04T14:48:20.185105Z",
"structure_string": "Pr2 Zn1 Hg1\n1.0\n0.000000 3.805950 3.805950\n3.805950 0.000000 3.805950\n3.805950 3.805950 0.000000\nPr Zn Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Hg\n",
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"elements": [
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"Zn",
"Hg"
],
"chemical_system": "Hg-Pr-Zn",
"density": 8.250176334578185,
"density_atomic": 0.0362777847886193,
"volume": 110.26031559828976,
"volume_molar": 16.600078519373113,
"formula_full": "Pr2 Zn1 Hg1",
"formula_reduced": "Pr2ZnHg",
"formula_anonymous": "ABC2",
"energy": -12.61279419,
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"updated_at": "2021-11-28T01:38:56.666000Z",
"spacegroup": 225
},
{
"id": "mp-1218325",
"created_at": "2022-09-04T14:48:20.190478Z",
"structure_string": "Sr1 Ce1 V1 O4\n1.0\n-1.962551 1.962551 6.269544\n1.962551 -1.962551 6.269544\n1.962551 1.962551 -6.269544\nSr Ce V O\n1 1 1 4\ndirect\n0.644079 0.644079 0.000000 Sr\n0.357322 0.357322 0.000000 Ce\n0.001257 0.001257 0.000000 V\n0.992446 0.492446 0.500000 O\n0.492446 0.992446 0.500000 O\n0.833305 0.833305 0.000000 O\n0.179144 0.179144 0.000000 O\n",
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],
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"density": 5.891064759673223,
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"volume": 96.59126387410913,
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"formula_full": "Sr1 Ce1 V1 O4",
"formula_reduced": "SrCeVO4",
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"energy": -57.70324412,
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"spacegroup": 107
},
{
"id": "mp-1428720",
"created_at": "2022-09-04T14:48:20.194802Z",
"structure_string": "V2 Zn1 N2\n1.0\n3.741655 0.000000 0.000000\n0.000000 3.741655 0.000000\n0.000000 0.000000 4.881101\nV Zn N\n2 1 2\ndirect\n0.000000 0.000000 0.719871 V\n0.000000 0.000000 0.280129 V\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.260114 N\n0.500000 0.000000 0.739886 N\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.745894425558312,
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"volume": 68.33532681877708,
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"energy": -35.12920374,
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"spacegroup": 115
},
{
"id": "mp-1228096",
"created_at": "2022-09-04T14:48:20.195720Z",
"structure_string": "K48 Cu48 Sn84\n1.0\n-0.000015 17.795205 -0.000015\n0.000012 -0.000015 17.794433\n17.794433 -0.000015 0.000012\nK Cu Sn\n48 48 84\ndirect\n0.607147 0.182669 0.892885 K\n0.607149 0.317332 0.607113 K\n0.892851 0.182669 0.607116 K\n0.892850 0.317332 0.892885 K\n0.607149 0.607113 0.317332 K\n0.607147 0.892885 0.182669 K\n0.892851 0.607116 0.182669 K\n0.892850 0.892885 0.317332 K\n0.318317 0.604957 0.604957 K\n0.181678 0.604956 0.895047 K\n0.181678 0.895047 0.604956 K\n0.318325 0.895041 0.895041 K\n0.395205 0.818300 0.104988 K\n0.395204 0.681700 0.395009 K\n0.104795 0.818302 0.395013 K\n0.104792 0.681698 0.104988 K\n0.395204 0.395009 0.681700 K\n0.395205 0.104988 0.818300 K\n0.104795 0.395013 0.818302 K\n0.104792 0.104988 0.681698 K\n0.681760 0.395130 0.395130 K\n0.818243 0.395132 0.104866 K\n0.818243 0.104866 0.395132 K\n0.681756 0.104868 0.104868 K\n0.022372 0.750001 0.750001 K\n0.477623 0.749997 0.749997 K\n0.750001 0.024599 0.749997 K\n0.750001 0.475402 0.749999 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0.605084 Cu\n0.895129 0.006454 0.894918 Cu\n0.604872 0.493547 0.894918 Cu\n0.604871 0.006454 0.605084 Cu\n0.895129 0.894918 0.006454 Cu\n0.895130 0.605084 0.493546 Cu\n0.604872 0.894918 0.493547 Cu\n0.604871 0.605084 0.006454 Cu\n0.006740 0.894963 0.894963 Cu\n0.493249 0.894921 0.605079 Cu\n0.493249 0.605079 0.894921 Cu\n0.006743 0.605045 0.605045 Cu\n0.044032 0.635556 0.456058 Cu\n0.044032 0.864442 0.043942 Cu\n0.455972 0.635549 0.043941 Cu\n0.455969 0.864447 0.456061 Cu\n0.044032 0.043942 0.864442 Cu\n0.044032 0.456058 0.635556 Cu\n0.455972 0.043941 0.635549 Cu\n0.455969 0.456061 0.864447 Cu\n0.864497 0.043977 0.043977 Cu\n0.635505 0.043977 0.456021 Cu\n0.635505 0.456021 0.043977 Cu\n0.864495 0.456023 0.456023 Cu\n0.956179 0.364588 0.543790 Cu\n0.956180 0.135413 0.956210 Cu\n0.543820 0.364587 0.956210 Cu\n0.543824 0.135409 0.543793 Cu\n0.956180 0.956210 0.135413 Cu\n0.956179 0.543790 0.364588 Cu\n0.543820 0.956210 0.364587 Cu\n0.543824 0.543793 0.135409 Cu\n0.135407 0.956065 0.956065 Cu\n0.364592 0.956063 0.543934 Cu\n0.364592 0.543934 0.956063 Cu\n0.135409 0.543936 0.543936 Cu\n0.640424 0.640366 0.859634 Sn\n0.640424 0.859634 0.640366 Sn\n0.859577 0.640366 0.640366 Sn\n0.859577 0.859634 0.859634 Sn\n0.359486 0.359596 0.140404 Sn\n0.359486 0.140404 0.359596 Sn\n0.140515 0.359596 0.359596 Sn\n0.140515 0.140404 0.140404 Sn\n0.499906 0.499981 0.000019 Sn\n0.499906 0.000019 0.499981 Sn\n0.000095 0.499981 0.499981 Sn\n0.000095 0.000019 0.000019 Sn\n0.536488 0.740788 0.963418 Sn\n0.536488 0.759212 0.536582 Sn\n0.963512 0.740789 0.536583 Sn\n0.963512 0.759211 0.963418 Sn\n0.536488 0.536582 0.759212 Sn\n0.536488 0.963418 0.740788 Sn\n0.963512 0.536583 0.740789 Sn\n0.963512 0.963418 0.759211 Sn\n0.759546 0.536535 0.536535 Sn\n0.740453 0.536534 0.963464 Sn\n0.740453 0.963464 0.536534 Sn\n0.759549 0.963466 0.963466 Sn\n0.463241 0.258932 0.036652 Sn\n0.463242 0.241067 0.463346 Sn\n0.036759 0.258933 0.463346 Sn\n0.036759 0.241067 0.036654 Sn\n0.463242 0.463346 0.241067 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{
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{
"id": "mp-1219208",
"created_at": "2022-09-04T14:48:20.220098Z",
"structure_string": "Sm3 Ti4 Co1 O14\n1.0\n6.136756 -3.655579 0.000000\n6.136756 3.655579 0.000000\n3.959180 0.000000 5.945413\nSm Ti Co O\n3 4 1 14\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Co\n0.931835 0.321636 0.321636 O\n0.327782 0.919052 0.919052 O\n0.321636 0.321636 0.931835 O\n0.919052 0.919052 0.327782 O\n0.919052 0.327782 0.919052 O\n0.321636 0.931835 0.321636 O\n0.068165 0.678364 0.678364 O\n0.672218 0.080948 0.080948 O\n0.678364 0.678364 0.068165 O\n0.080948 0.080948 0.672218 O\n0.080948 0.672218 0.080948 O\n0.678364 0.068165 0.678364 O\n0.388558 0.388558 0.388558 O\n0.611442 0.611442 0.611442 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sm",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-O-Sm-Ti",
"density": 5.761103805396095,
"density_atomic": 0.08247372818163098,
"volume": 266.75161272629316,
"volume_molar": 7.301889817248839,
"formula_full": "Sm3 Ti4 Co1 O14",
"formula_reduced": "Sm3Ti4CoO14",
"formula_anonymous": "AB3C4D14",
"energy": -195.80713771,
"energy_per_atom": -8.900324441363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.55113771000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:52.350000Z",
"spacegroup": 166
}
]
}