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{
"id": "mp-756683",
"created_at": "2022-09-04T14:44:55.698466Z",
"structure_string": "Hf4 Bi4 O16\n1.0\n5.478163 0.000000 0.000000\n-0.357810 7.785354 0.000000\n-0.198404 -1.156795 7.716143\nHf Bi O\n4 4 16\ndirect\n0.778670 0.323802 0.642499 Hf\n0.742291 0.821384 0.670962 Hf\n0.257709 0.178616 0.329038 Hf\n0.221330 0.676198 0.357501 Hf\n0.278394 0.147512 0.819509 Bi\n0.244131 0.636579 0.861260 Bi\n0.755869 0.363421 0.138740 Bi\n0.721606 0.852488 0.180491 Bi\n0.990228 0.317145 0.886152 O\n0.501062 0.385316 0.814506 O\n0.590351 0.827380 0.918810 O\n0.606368 0.070042 0.680933 O\n0.077322 0.907997 0.807476 O\n0.890645 0.578112 0.677148 O\n0.095978 0.187340 0.568887 O\n0.585041 0.304213 0.414568 O\n0.414959 0.695787 0.585432 O\n0.904022 0.812660 0.431113 O\n0.109355 0.421888 0.322852 O\n0.922678 0.092003 0.192524 O\n0.393632 0.929958 0.319067 O\n0.409649 0.172620 0.081190 O\n0.498938 0.614684 0.185494 O\n0.009772 0.682855 0.113848 O\n",
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"spacegroup": 2
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{
"id": "mp-756682",
"created_at": "2022-09-04T14:42:55.493997Z",
"structure_string": "Li4 Ti2 Fe4 O10\n1.0\n-2.931957 3.449568 2.430563\n-1.495783 2.582614 -7.309494\n-2.991778 -3.419645 -2.409269\nLi Ti Fe O\n4 2 4 10\ndirect\n0.499576 0.197682 0.900539 Li\n0.497097 0.003937 0.498454 Li\n0.001611 0.199704 0.400981 Li\n0.001567 0.593613 0.205604 Li\n0.498622 0.388692 0.302565 Ti\n0.998223 0.011612 0.990709 Ti\n0.503859 0.605892 0.696298 Fe\n0.995511 0.393081 0.805179 Fe\n0.997956 0.796084 0.603155 Fe\n0.501285 0.804359 0.102374 Fe\n0.753708 0.811374 0.849950 O\n0.251814 0.590277 0.965706 O\n0.743639 0.198249 0.644813 O\n0.746346 0.588244 0.438400 O\n0.242629 0.812625 0.335363 O\n0.232656 0.001999 0.766671 O\n0.271054 0.403504 0.539754 O\n0.772543 0.999609 0.236840 O\n0.734717 0.399786 0.061137 O\n0.255588 0.199677 0.155508 O\n",
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"volume": 185.7476543967211,
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"formula_full": "Li4 Ti2 Fe4 O10",
"formula_reduced": "Li2TiFe2O5",
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"energy": -153.23309617,
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"updated_at": "2021-11-28T01:36:02.682000Z",
"spacegroup": 5
},
{
"id": "mp-756681",
"created_at": "2022-09-04T14:43:11.656266Z",
"structure_string": "Na1 W9 O27\n1.0\n7.243036 -4.741759 0.000000\n7.243036 4.741759 0.000000\n4.138774 0.000000 7.603709\nNa W O\n1 9 27\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 W\n0.943134 0.609514 0.279569 W\n0.832334 0.832334 0.832334 W\n0.720431 0.056866 0.390486 W\n0.167666 0.167666 0.167666 W\n0.279569 0.943134 0.609514 W\n0.390486 0.720431 0.056866 W\n0.609514 0.279569 0.943134 W\n0.056866 0.390486 0.720431 W\n0.444627 0.610940 0.277937 O\n0.165047 0.669806 0.165024 O\n0.000000 0.500000 0.500000 O\n0.722063 0.555373 0.389060 O\n0.944442 0.611112 0.777618 O\n0.834976 0.834953 0.330194 O\n0.500000 0.500000 0.000000 O\n0.389060 0.722063 0.555373 O\n0.889918 0.724864 0.055013 O\n0.055013 0.889918 0.724864 O\n0.330194 0.834976 0.834953 O\n0.222382 0.055558 0.388888 O\n0.669806 0.165024 0.165047 O\n0.777618 0.944442 0.611112 O\n0.944987 0.110082 0.275136 O\n0.500000 0.000000 0.500000 O\n0.611112 0.777618 0.944442 O\n0.724864 0.055013 0.889918 O\n0.055558 0.388888 0.222382 O\n0.610940 0.277937 0.444627 O\n0.275136 0.944987 0.110082 O\n0.165024 0.165047 0.669806 O\n0.834953 0.330194 0.834976 O\n0.277937 0.444627 0.610940 O\n0.388888 0.222382 0.055558 O\n0.110082 0.275136 0.944987 O\n0.555373 0.389060 0.722063 O\n",
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"elements": [
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"density": 6.706870701805652,
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"volume": 522.2946825485237,
"volume_molar": 8.500897558126285,
"formula_full": "Na1 W9 O27",
"formula_reduced": "Na(WO3)9",
"formula_anonymous": "AB9C27",
"energy": -332.83931732,
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"updated_at": "2021-11-28T01:36:04.293000Z",
"spacegroup": 148
},
{
"id": "mp-756679",
"created_at": "2022-09-04T14:43:04.401835Z",
"structure_string": "Mn9 Cd1 O10\n1.0\n8.038507 2.784624 0.000000\n-8.038507 2.784624 0.000000\n0.000000 1.862008 5.249080\nMn Cd O\n9 1 10\ndirect\n0.299140 0.700860 0.500000 Mn\n0.600953 0.399047 0.000000 Mn\n0.100998 0.899002 0.500000 Mn\n0.399047 0.600953 0.000000 Mn\n0.201396 0.798604 0.000000 Mn\n0.700860 0.299140 0.500000 Mn\n0.899002 0.100998 0.500000 Mn\n0.798604 0.201396 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Cd\n0.347510 0.138839 0.756896 O\n0.548896 0.947896 0.748505 O\n0.947896 0.548896 0.748505 O\n0.138839 0.347510 0.756896 O\n0.451104 0.052104 0.251495 O\n0.240155 0.240155 0.240214 O\n0.759845 0.759845 0.759786 O\n0.861161 0.652490 0.243104 O\n0.052104 0.451104 0.251495 O\n0.652490 0.861161 0.243104 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Cd-Mn-O",
"density": 5.41879730431583,
"density_atomic": 0.08510887541642176,
"volume": 234.99311795795387,
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"formula_full": "Mn9 Cd1 O10",
"formula_reduced": "Mn9CdO10",
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"energy": -170.53880134,
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"updated_at": "2021-11-28T01:36:03.857000Z",
"spacegroup": 12
},
{
"id": "mp-756678",
"created_at": "2022-09-04T14:40:54.282983Z",
"structure_string": "Li2 Mn3 V1 O8\n1.0\n5.146762 -2.975851 0.000000\n5.146762 2.975851 0.000000\n3.426130 0.000000 4.858650\nLi Mn V O\n2 3 1 8\ndirect\n0.878598 0.878598 0.878598 Li\n0.121402 0.121402 0.121402 Li\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 V\n0.739462 0.739462 0.739462 O\n0.742022 0.742022 0.292102 O\n0.742022 0.292102 0.742022 O\n0.292102 0.742022 0.742022 O\n0.707898 0.257978 0.257978 O\n0.257978 0.707898 0.257978 O\n0.257978 0.257978 0.707898 O\n0.260538 0.260538 0.260538 O\n",
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"elements": [
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"density": 3.9902086326857065,
"density_atomic": 0.09406697032879101,
"volume": 148.83013613669058,
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"formula_full": "Li2 Mn3 V1 O8",
"formula_reduced": "Li2Mn3VO8",
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"updated_at": "2021-11-28T01:35:24.687000Z",
"spacegroup": 166
},
{
"id": "mp-756677",
"created_at": "2022-09-04T14:48:17.785823Z",
"structure_string": "Li4 P10 W2 O30\n1.0\n5.722939 3.808661 0.000000\n-5.722939 3.808661 0.000000\n0.000000 2.995210 13.598978\nLi P W O\n4 10 2 30\ndirect\n0.766294 0.247707 0.704994 Li\n0.247707 0.766294 0.204994 Li\n0.200700 0.460869 0.565738 Li\n0.460869 0.200700 0.065738 Li\n0.349032 0.954004 0.527861 P\n0.710979 0.577752 0.557364 P\n0.612916 0.820902 0.836013 P\n0.954004 0.349032 0.027861 P\n0.577752 0.710979 0.057364 P\n0.820902 0.612916 0.336013 P\n0.824450 0.074644 0.529891 P\n0.074644 0.824450 0.029891 P\n0.227292 0.437226 0.828048 P\n0.437226 0.227292 0.328048 P\n0.181823 0.927287 0.775625 W\n0.927287 0.181823 0.275625 W\n0.842955 0.870420 0.799908 O\n0.870420 0.842955 0.299908 O\n0.822861 0.517843 0.633432 O\n0.517843 0.822861 0.133432 O\n0.783021 0.832203 0.544136 O\n0.832203 0.783021 0.044136 O\n0.564625 0.833171 0.948974 O\n0.833171 0.564625 0.448974 O\n0.526553 0.965717 0.778484 O\n0.965717 0.526553 0.278484 O\n0.752503 0.310879 0.990095 O\n0.310879 0.752503 0.490095 O\n0.180319 0.930179 0.925742 O\n0.476435 0.465040 0.565790 O\n0.930179 0.180319 0.425742 O\n0.478896 0.574295 0.827743 O\n0.465040 0.476435 0.065790 O\n0.574295 0.478896 0.327743 O\n0.941572 0.185070 0.604715 O\n0.185070 0.941572 0.104715 O\n0.589040 0.073926 0.550005 O\n0.073926 0.589040 0.050005 O\n0.130941 0.586866 0.787779 O\n0.586866 0.130941 0.287779 O\n0.131212 0.337945 0.941948 O\n0.337945 0.131212 0.441948 O\n0.215830 0.260747 0.772397 O\n0.260747 0.215830 0.272397 O\n0.207495 0.952350 0.619118 O\n0.952350 0.207495 0.119118 O\n",
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"formula_full": "Li4 P10 W2 O30",
"formula_reduced": "Li2P5WO15",
"formula_anonymous": "AB2C5D15",
"energy": -351.63205762,
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"spacegroup": 9
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{
"id": "mp-756676",
"created_at": "2022-09-04T14:42:43.290798Z",
"structure_string": "Li4 Mn3 V2 Co3 O16\n1.0\n2.923130 5.073771 0.000000\n-2.923130 5.073771 0.000000\n0.000000 0.121028 9.494820\nLi Mn V Co O\n4 3 2 3 16\ndirect\n0.668998 0.668998 0.897321 Li\n0.996936 0.996936 0.999163 Li\n0.002507 0.002507 0.488379 Li\n0.334789 0.334789 0.400837 Li\n0.823812 0.823812 0.217772 Mn\n0.662582 0.169934 0.715831 Mn\n0.169934 0.662582 0.715831 Mn\n0.659650 0.659650 0.483135 V\n0.327391 0.327391 0.996769 V\n0.825442 0.340986 0.212933 Co\n0.340986 0.825442 0.212933 Co\n0.169751 0.169751 0.710671 Co\n0.833015 0.330625 0.599843 O\n0.522590 0.522590 0.363580 O\n0.670510 0.670510 0.106334 O\n0.992945 0.992945 0.298961 O\n0.002385 0.002385 0.808321 O\n0.330625 0.833015 0.599843 O\n0.965196 0.535156 0.347121 O\n0.535156 0.965196 0.347121 O\n0.171440 0.171440 0.079561 O\n0.839349 0.839349 0.603998 O\n0.488209 0.042282 0.840027 O\n0.042282 0.488209 0.840027 O\n0.335263 0.335263 0.611890 O\n0.646812 0.160086 0.086834 O\n0.480866 0.480866 0.835634 O\n0.160086 0.646812 0.086834 O\n",
"nsites": 28,
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"formula_full": "Li4 Mn3 V2 Co3 O16",
"formula_reduced": "Li4Mn3V2Co3O16",
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"updated_at": "2021-11-28T01:35:49.616000Z",
"spacegroup": 8
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{
"id": "mp-756675",
"created_at": "2022-09-04T14:40:33.916348Z",
"structure_string": "Li5 Fe3 Sn2 O10\n1.0\n5.230687 0.000000 0.000000\n0.900792 5.278820 0.000000\n2.500156 2.059298 7.384888\nLi Fe Sn O\n5 3 2 10\ndirect\n0.505093 0.767747 0.407878 Li\n0.507019 0.592101 0.792492 Li\n0.000000 0.500000 0.500000 Li\n0.492981 0.407899 0.207508 Li\n0.494907 0.232253 0.592122 Li\n0.500000 0.000000 0.000000 Fe\n0.002973 0.307977 0.894112 Fe\n0.997027 0.692023 0.105888 Fe\n0.009631 0.896706 0.697870 Sn\n0.990369 0.103294 0.302130 Sn\n0.245575 0.940495 0.858691 O\n0.744929 0.678289 0.938671 O\n0.770326 0.856862 0.540264 O\n0.261052 0.782245 0.232398 O\n0.237515 0.554288 0.661973 O\n0.762485 0.445712 0.338027 O\n0.738948 0.217755 0.767602 O\n0.229674 0.143138 0.459736 O\n0.255071 0.321711 0.061329 O\n0.754425 0.059505 0.141309 O\n",
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"formula_full": "Li5 Fe3 Sn2 O10",
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{
"id": "mp-756674",
"created_at": "2022-09-04T14:40:36.650499Z",
"structure_string": "Li12 Mn4 O8 F4\n1.0\n9.022850 -0.000002 0.000001\n-0.000002 9.972360 0.000001\n0.000000 0.000000 3.550130\nLi Mn O F\n12 4 8 4\ndirect\n0.095445 0.343582 0.500000 Li\n0.153620 0.572064 0.000001 Li\n0.167264 0.180436 0.000000 Li\n0.332738 0.680437 0.500000 Li\n0.346382 0.072064 0.500000 Li\n0.404557 0.843583 0.000001 Li\n0.595447 0.156420 0.000001 Li\n0.653619 0.927938 0.500000 Li\n0.667265 0.319565 0.500000 Li\n0.832738 0.819564 0.000000 Li\n0.846382 0.427939 0.000000 Li\n0.904555 0.656419 0.500000 Li\n0.115289 0.898202 0.499998 Mn\n0.384712 0.398201 0.000003 Mn\n0.615275 0.601795 0.999994 Mn\n0.884715 0.101779 0.499993 Mn\n0.106051 0.116381 0.500001 O\n0.169831 0.378134 0.000002 O\n0.330172 0.878132 0.500001 O\n0.393943 0.616383 0.000001 O\n0.606048 0.383620 0.000000 O\n0.669830 0.121869 0.499998 O\n0.830163 0.621869 0.000001 O\n0.893952 0.883618 0.500001 O\n0.117687 0.645406 0.500000 F\n0.382317 0.145408 0.000001 F\n0.617686 0.854595 0.000000 F\n0.882316 0.354596 0.499999 F\n",
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