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{
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"results": [
{
"id": "mp-27296",
"created_at": "2022-09-04T14:39:07.493348Z",
"structure_string": "Zr2 Ti4 O2\n1.0\n2.325813 -4.028427 0.000000\n2.325813 4.028427 0.000000\n0.000000 0.000000 6.714529\nZr Ti O\n2 4 2\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.666667 0.333333 0.716335 Ti\n0.333333 0.666667 0.283665 Ti\n0.333333 0.666667 0.716335 Ti\n0.666667 0.333333 0.283665 Ti\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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"elements": [
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"volume": 125.82178476645917,
"volume_molar": 9.471456231725512,
"formula_full": "Zr2 Ti4 O2",
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{
"id": "mp-1222646",
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"structure_string": "Li2 Mg1 Hg1\n1.0\n0.000000 3.364531 3.364531\n3.364531 0.000000 3.364531\n3.364531 3.364531 0.000000\nLi Mg Hg\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Hg\n",
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"volume": 76.17344513565627,
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"formula_full": "Li2 Mg1 Hg1",
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"updated_at": "2021-11-28T01:34:29.005000Z",
"spacegroup": 216
},
{
"id": "mp-1214218",
"created_at": "2022-09-04T14:39:07.027635Z",
"structure_string": "Ca10 As6 O28\n1.0\n4.968344 -8.605424 0.000000\n4.968344 8.605424 0.000000\n0.000000 0.000000 7.014305\nCa As O\n10 6 28\ndirect\n0.666667 0.333333 0.998385 Ca\n0.333333 0.666667 0.001615 Ca\n0.333333 0.666667 0.498385 Ca\n0.666667 0.333333 0.501615 Ca\n0.750823 0.992992 0.750000 Ca\n0.249177 0.007008 0.250000 Ca\n0.242168 0.249177 0.750000 Ca\n0.757832 0.750823 0.250000 Ca\n0.007008 0.757832 0.750000 Ca\n0.992992 0.242168 0.250000 Ca\n0.600738 0.627792 0.750000 As\n0.399262 0.372208 0.250000 As\n0.027054 0.399262 0.750000 As\n0.972946 0.600738 0.250000 As\n0.372208 0.972946 0.750000 As\n0.627792 0.027054 0.250000 As\n0.658136 0.750139 0.943931 O\n0.341864 0.249861 0.056069 O\n0.092003 0.341864 0.943931 O\n0.341864 0.249861 0.443931 O\n0.907997 0.658136 0.056069 O\n0.658136 0.750139 0.556069 O\n0.249861 0.907997 0.943931 O\n0.907997 0.658136 0.443931 O\n0.750139 0.092003 0.056069 O\n0.092003 0.341864 0.556069 O\n0.750139 0.092003 0.443931 O\n0.249861 0.907997 0.556069 O\n0.399499 0.528837 0.750000 O\n0.600501 0.471163 0.250000 O\n0.129338 0.600501 0.750000 O\n0.870662 0.399499 0.250000 O\n0.471163 0.870662 0.750000 O\n0.528837 0.129338 0.250000 O\n0.000000 0.000000 0.904858 O\n0.000000 0.000000 0.095142 O\n0.000000 0.000000 0.404858 O\n0.000000 0.000000 0.595142 O\n0.829395 0.323133 0.750000 O\n0.170605 0.676867 0.250000 O\n0.493738 0.170605 0.750000 O\n0.506262 0.829395 0.250000 O\n0.676867 0.506262 0.750000 O\n0.323133 0.493738 0.250000 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"As",
"O"
],
"chemical_system": "As-Ca-O",
"density": 3.5943732438216442,
"density_atomic": 0.07335911833856672,
"volume": 599.7891059286096,
"volume_molar": 8.209123686855994,
"formula_full": "Ca10 As6 O28",
"formula_reduced": "Ca5As3O14",
"formula_anonymous": "A3B5C14",
"energy": -286.23212836,
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"updated_at": "2021-11-28T01:34:29.897000Z",
"spacegroup": 176
},
{
"id": "mp-1100732",
"created_at": "2022-09-04T14:39:07.740949Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.900659 0.000000 0.000000\n0.000000 5.162968 0.000000\n0.000000 1.837594 19.437885\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.117119 0.122206 Li\n0.500000 0.369808 0.372396 Li\n0.500000 0.630192 0.627604 Li\n0.500000 0.882881 0.877794 Li\n0.000000 0.612891 0.119264 Li\n0.000000 0.878936 0.372028 Li\n0.000000 0.121064 0.627972 Li\n0.000000 0.387109 0.880736 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.248392 0.248998 Co\n0.000000 0.751608 0.751002 Co\n0.500000 0.747313 0.249525 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.252687 0.750475 Co\n0.500000 0.829932 0.055418 O\n0.500000 0.067803 0.307214 O\n0.500000 0.326815 0.555860 O\n0.500000 0.569656 0.807060 O\n0.000000 0.281372 0.057971 O\n0.000000 0.564902 0.309038 O\n0.000000 0.832992 0.558323 O\n0.000000 0.070347 0.806827 O\n0.500000 0.430344 0.192940 O\n0.500000 0.673185 0.444140 O\n0.500000 0.932197 0.692786 O\n0.500000 0.170068 0.944582 O\n0.000000 0.929653 0.193173 O\n0.000000 0.167008 0.441677 O\n0.000000 0.435098 0.690962 O\n0.000000 0.718628 0.942029 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.124232656019035,
"density_atomic": 0.10992712260739144,
"volume": 291.10195228423396,
"volume_molar": 5.478302913020189,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.57953998,
"energy_per_atom": -6.486860624375,
"energy_above_hull": null,
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"energy_uncorrected": -185.06153998,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:32.335000Z",
"spacegroup": 10
},
{
"id": "mp-1076196",
"created_at": "2022-09-04T14:39:07.513416Z",
"structure_string": "Ba4 Sr28 Ti24 Mn8 O80\n1.0\n-0.000817 0.007509 11.293801\n11.392560 -0.005161 -0.000865\n-5.703096 15.994837 -5.636883\nBa Sr Ti Mn O\n4 28 24 8 80\ndirect\n0.310403 0.060585 0.122093 Ba\n0.310698 0.562613 0.118889 Ba\n0.811089 0.063767 0.122496 Ba\n0.062501 0.806546 0.121626 Ba\n0.301920 0.057863 0.604967 Sr\n0.306517 0.561640 0.608690 Sr\n0.804544 0.061664 0.608336 Sr\n0.808774 0.559378 0.112757 Sr\n0.805102 0.561575 0.609753 Sr\n0.196668 0.442600 0.388623 Sr\n0.194675 0.439566 0.889464 Sr\n0.191423 0.932999 0.382553 Sr\n0.195901 0.938801 0.889737 Sr\n0.695911 0.441960 0.388004 Sr\n0.695205 0.437623 0.887333 Sr\n0.698823 0.934265 0.386163 Sr\n0.698748 0.937113 0.893817 Sr\n0.060085 0.305346 0.112205 Sr\n0.057079 0.297486 0.609139 Sr\n0.055912 0.800542 0.609296 Sr\n0.555047 0.305877 0.113602 Sr\n0.556475 0.298301 0.609263 Sr\n0.558095 0.797396 0.112029 Sr\n0.554553 0.792066 0.604227 Sr\n0.440753 0.196675 0.385733 Sr\n0.444578 0.201960 0.890268 Sr\n0.446523 0.692716 0.385270 Sr\n0.445921 0.699801 0.889413 Sr\n0.947923 0.201074 0.388386 Sr\n0.944313 0.203756 0.888085 Sr\n0.945908 0.697888 0.388537 Sr\n0.945826 0.699109 0.890516 Sr\n0.997556 0.997970 0.992767 Ti\n0.002925 0.000250 0.500491 Ti\n0.999058 0.497313 0.996803 Ti\n0.005672 0.503500 0.505559 Ti\n0.498722 0.997313 0.992749 Ti\n0.498887 0.993355 0.489949 Ti\n0.501274 0.496466 0.994863 Ti\n0.503475 0.498765 0.501523 Ti\n0.249882 0.248486 0.996570 Ti\n0.253497 0.251802 0.502607 Ti\n0.252027 0.749160 0.997804 Ti\n0.253041 0.749673 0.500549 Ti\n0.755957 0.254513 0.006706 Ti\n0.756092 0.252826 0.503548 Ti\n0.751062 0.747572 0.998503 Ti\n0.754083 0.750392 0.501372 Ti\n0.120713 0.107861 0.255537 Ti\n0.115610 0.606781 0.251096 Ti\n0.620304 0.102839 0.254254 Ti\n0.602635 0.084399 0.748778 Ti\n0.622308 0.608568 0.251108 Ti\n0.366530 0.393777 0.251943 Ti\n0.866131 0.401125 0.252862 Ti\n0.867991 0.881136 0.251863 Ti\n0.105497 0.093993 0.748734 Mn\n0.107454 0.592889 0.750395 Mn\n0.606266 0.593195 0.749395 Mn\n0.354763 0.408719 0.748500 Mn\n0.374792 0.875368 0.249616 Mn\n0.355258 0.898621 0.747778 Mn\n0.857288 0.409806 0.749219 Mn\n0.857281 0.906689 0.747889 Mn\n0.122577 0.118530 0.487553 O\n0.121464 0.123673 0.993621 O\n0.124252 0.621755 0.492342 O\n0.124866 0.624347 0.994807 O\n0.624452 0.121047 0.491501 O\n0.623308 0.124095 0.994521 O\n0.622001 0.619572 0.489196 O\n0.624936 0.622236 0.995457 O\n0.127597 0.374506 0.004289 O\n0.129786 0.376772 0.505180 O\n0.126843 0.878557 0.002904 O\n0.129169 0.875167 0.502539 O\n0.629508 0.375249 0.003790 O\n0.628850 0.373515 0.501308 O\n0.628569 0.878386 0.007850 O\n0.631141 0.879193 0.508577 O\n0.374271 0.118011 0.491082 O\n0.376158 0.122200 0.995106 O\n0.374529 0.619919 0.491446 O\n0.376518 0.621105 0.993300 O\n0.873119 0.119791 0.489646 O\n0.873758 0.123669 0.994161 O\n0.875107 0.621106 0.493288 O\n0.872561 0.620518 0.995101 O\n0.382394 0.376623 0.005421 O\n0.380365 0.378109 0.505967 O\n0.383551 0.880407 0.004098 O\n0.382335 0.880219 0.506650 O\n0.877042 0.376411 0.002315 O\n0.881063 0.379304 0.504693 O\n0.880017 0.880878 0.006645 O\n0.880036 0.879147 0.506813 O\n0.068653 0.095183 0.140415 O\n0.073228 0.079218 0.623340 O\n0.060189 0.568155 0.130233 O\n0.071517 0.580332 0.624819 O\n0.573917 0.097864 0.141777 O\n0.586694 0.097385 0.645770 O\n0.574017 0.576534 0.132599 O\n0.571656 0.578642 0.623430 O\n0.431488 0.415261 0.369648 O\n0.445079 0.418116 0.872169 O\n0.447613 0.915621 0.377112 O\n0.447251 0.922626 0.872632 O\n0.938139 0.420331 0.368476 O\n0.945776 0.422041 0.872771 O\n0.933001 0.912566 0.370868 O\n0.936238 0.920822 0.871851 O\n0.315971 0.307054 0.131516 O\n0.317534 0.291797 0.623285 O\n0.322738 0.805772 0.121164 O\n0.320473 0.795821 0.624102 O\n0.818156 0.312717 0.130772 O\n0.820401 0.297133 0.622475 O\n0.813801 0.798515 0.131355 O\n0.815541 0.793467 0.625749 O\n0.186175 0.212539 0.370733 O\n0.197025 0.202657 0.873495 O\n0.189028 0.697138 0.371134 O\n0.197352 0.705106 0.873803 O\n0.699228 0.209238 0.365751 O\n0.686222 0.197131 0.853641 O\n0.692173 0.701405 0.372353 O\n0.693632 0.705317 0.874873 O\n0.480384 0.040506 0.261899 O\n0.439302 0.067280 0.747257 O\n0.480104 0.520389 0.257881 O\n0.422851 0.576865 0.748280 O\n0.981290 0.021660 0.259386 O\n0.922973 0.074116 0.748036 O\n0.962514 0.537724 0.252364 O\n0.924407 0.578430 0.749252 O\n0.213498 0.468743 0.251352 O\n0.172558 0.422459 0.748727 O\n0.232036 0.993773 0.259947 O\n0.177208 0.926874 0.749305 O\n0.710548 0.456761 0.251746 O\n0.674675 0.426315 0.747989 O\n0.718236 0.970346 0.250103 O\n0.665442 0.934568 0.748597 O\n",
"nsites": 144,
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"elements": [
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],
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"density": 4.736780812246987,
"density_atomic": 0.06996641257009115,
"volume": 2058.130390146033,
"volume_molar": 8.607188133259115,
"formula_full": "Ba4 Sr28 Ti24 Mn8 O80",
"formula_reduced": "BaSr7Ti6Mn2O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1169.73757102,
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"updated_at": "2021-11-28T01:34:29.968000Z",
"spacegroup": 1
},
{
"id": "mp-1218968",
"created_at": "2022-09-04T14:39:07.296211Z",
"structure_string": "Sm1 Sb1 Pt1\n1.0\n0.000000 3.476643 3.476643\n3.476643 0.000000 3.476643\n3.476643 3.476643 0.000000\nSm Sb Pt\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 3,
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"elements": [
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],
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"density": 9.23092797094404,
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"volume": 84.04469155363205,
"volume_molar": 16.870965422225176,
"formula_full": "Sm1 Sb1 Pt1",
"formula_reduced": "SmSbPt",
"formula_anonymous": "ABC",
"energy": -16.276160700000002,
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"spacegroup": 216
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{
"id": "mp-1183653",
"created_at": "2022-09-04T14:39:07.840376Z",
"structure_string": "Cd6 Os2\n1.0\n2.990935 -5.180451 0.000000\n2.990935 5.180451 0.000000\n0.000000 0.000000 4.859414\nCd Os\n6 2\ndirect\n0.827480 0.172520 0.750000 Cd\n0.345041 0.172520 0.750000 Cd\n0.827480 0.654959 0.750000 Cd\n0.172520 0.827480 0.250000 Cd\n0.654959 0.827480 0.250000 Cd\n0.172520 0.345041 0.250000 Cd\n0.666667 0.333333 0.250000 Os\n0.333333 0.666667 0.750000 Os\n",
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{
"id": "mp-1215167",
"created_at": "2022-09-04T14:39:07.328636Z",
"structure_string": "Zr1 W1 C2\n1.0\n5.333833 -1.600973 0.000000\n5.333833 1.600973 0.000000\n4.853294 0.000000 2.731011\nZr W C\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 W\n0.243578 0.243578 0.243578 C\n0.756422 0.756422 0.756422 C\n",
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"formula_full": "Zr1 W1 C2",
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{
"id": "mp-867771",
"created_at": "2022-09-04T14:39:07.039170Z",
"structure_string": "Ta1 Cu1 Rh2\n1.0\n0.000000 3.078183 3.078183\n3.078183 0.000000 3.078183\n3.078183 3.078183 0.000000\nTa Cu Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Cu\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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