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{
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"results": [
{
"id": "mp-754442",
"created_at": "2022-09-04T14:46:58.906214Z",
"structure_string": "Li4 Cu2 Ni3 Sb3 O16\n1.0\n3.014581 5.261396 0.000000\n-3.014581 5.261396 0.000000\n0.000000 0.414549 9.660368\nLi Cu Ni Sb O\n4 2 3 3 16\ndirect\n0.670315 0.670315 0.114320 Li\n0.974068 0.974068 0.014062 Li\n0.986817 0.986817 0.496221 Li\n0.328591 0.328591 0.597589 Li\n0.674865 0.674865 0.504975 Cu\n0.351518 0.351518 0.025098 Cu\n0.829104 0.829104 0.784172 Ni\n0.174135 0.663055 0.286730 Ni\n0.663055 0.174135 0.286730 Ni\n0.335887 0.828884 0.785565 Sb\n0.828884 0.335887 0.785565 Sb\n0.173322 0.173322 0.286407 Sb\n0.331651 0.841383 0.400364 O\n0.512030 0.512030 0.664828 O\n0.659641 0.659641 0.899792 O\n0.001630 0.001630 0.681380 O\n0.005462 0.005462 0.194207 O\n0.841383 0.331651 0.400364 O\n0.509087 0.963249 0.659535 O\n0.963249 0.509087 0.659535 O\n0.152580 0.152580 0.897365 O\n0.836846 0.836846 0.392701 O\n0.043945 0.481328 0.154610 O\n0.481328 0.043945 0.154610 O\n0.331908 0.331908 0.394832 O\n0.168990 0.673908 0.901976 O\n0.485902 0.485902 0.166697 O\n0.673908 0.168990 0.901976 O\n",
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"volume": 306.44434692491785,
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"formula_full": "Li4 Cu2 Ni3 Sb3 O16",
"formula_reduced": "Li4Cu2Ni3Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
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"updated_at": "2021-11-28T01:37:50.764000Z",
"spacegroup": 8
},
{
"id": "mp-754443",
"created_at": "2022-09-04T14:39:34.247846Z",
"structure_string": "Li4 Cr3 Ni1 O8\n1.0\n5.100627 0.000000 0.000000\n-0.845739 5.040315 0.000000\n-1.686417 -0.293914 5.623489\nLi Cr Ni O\n4 3 1 8\ndirect\n0.494712 0.748032 0.871687 Li\n0.505288 0.251968 0.128313 Li\n0.500295 0.746021 0.377644 Li\n0.499705 0.253979 0.622356 Li\n0.000000 0.500000 0.000000 Cr\n0.998435 0.997333 0.252071 Cr\n0.001565 0.002667 0.747929 Cr\n0.000000 0.500000 0.500000 Ni\n0.223271 0.869994 0.054066 O\n0.776729 0.130006 0.945934 O\n0.222792 0.369133 0.304024 O\n0.771363 0.635441 0.186581 O\n0.230221 0.881912 0.555220 O\n0.769779 0.118088 0.444780 O\n0.228637 0.364559 0.813419 O\n0.777208 0.630867 0.695976 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.254817469187973,
"density_atomic": 0.11067075894227334,
"volume": 144.5729671768648,
"volume_molar": 5.441492240187123,
"formula_full": "Li4 Cr3 Ni1 O8",
"formula_reduced": "Li4Cr3NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -116.04536297,
"energy_per_atom": -7.252835185625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -102.01136297,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.995000Z",
"spacegroup": 2
},
{
"id": "mp-754444",
"created_at": "2022-09-04T14:40:41.909232Z",
"structure_string": "Zn2 Ag4 O8\n1.0\n0.000000 5.533633 5.820789\n3.039307 0.000000 5.820789\n3.039307 5.533633 0.000000\nZn Ag O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.116797 0.116797 0.383203 Ag\n0.866797 0.866797 0.133203 Ag\n0.383203 0.383203 0.116797 Ag\n0.133203 0.133203 0.866797 Ag\n0.987118 0.759813 0.373535 O\n0.370466 0.876465 0.490187 O\n0.373535 0.879534 0.987118 O\n0.759813 0.987118 0.879534 O\n0.876465 0.370466 0.262882 O\n0.490187 0.262882 0.370466 O\n0.879534 0.373535 0.759813 O\n0.262882 0.490187 0.876465 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ag",
"O"
],
"chemical_system": "Ag-O-Zn",
"density": 5.85438645800989,
"density_atomic": 0.07150415198346763,
"volume": 195.79282617374332,
"volume_molar": 8.42208542154639,
"formula_full": "Zn2 Ag4 O8",
"formula_reduced": "Zn(AgO2)2",
"formula_anonymous": "AB2C4",
"energy": -63.1363738,
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"energy_above_hull": null,
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"total_magnetization": 6.94e-05,
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"updated_at": "2021-11-28T01:35:06.966000Z",
"spacegroup": 70
},
{
"id": "mp-754445",
"created_at": "2022-09-04T14:45:11.408418Z",
"structure_string": "Li4 Ti2 B4 O12\n1.0\n5.153739 0.000000 0.000000\n0.273788 6.219396 0.000000\n0.408730 2.146634 8.028439\nLi Ti B O\n4 2 4 12\ndirect\n0.348610 0.646794 0.600773 Li\n0.185325 0.542783 0.237221 Li\n0.842984 0.508911 0.787471 Li\n0.837021 0.267591 0.334503 Li\n0.359521 0.996986 0.253001 Ti\n0.653713 0.011689 0.753432 Ti\n0.843243 0.816409 0.434199 B\n0.342450 0.306004 0.907392 B\n0.673158 0.689390 0.087083 B\n0.166350 0.134060 0.552959 B\n0.331828 0.010202 0.670346 O\n0.730793 0.754108 0.912310 O\n0.116128 0.801032 0.400319 O\n0.724158 0.700123 0.574670 O\n0.207162 0.446038 0.793525 O\n0.433138 0.776142 0.137429 O\n0.598467 0.225959 0.866257 O\n0.825661 0.551619 0.192841 O\n0.242688 0.229503 0.390940 O\n0.903336 0.147847 0.595191 O\n0.264190 0.224894 0.075403 O\n0.706075 0.984917 0.315734 O\n",
"nsites": 22,
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"elements": [
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"Ti",
"B",
"O"
],
"chemical_system": "B-Li-O-Ti",
"density": 2.314839386765869,
"density_atomic": 0.08549110647522892,
"volume": 257.33670912745185,
"volume_molar": 7.044172204912235,
"formula_full": "Li4 Ti2 B4 O12",
"formula_reduced": "Li2Ti(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -172.51151566,
"energy_per_atom": -7.84143253,
"energy_above_hull": null,
"is_stable": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.093000Z",
"spacegroup": 1
},
{
"id": "mp-754446",
"created_at": "2022-09-04T14:44:25.984212Z",
"structure_string": "Li4 Mn2 F8\n1.0\n0.000000 4.307101 4.307101\n4.307101 0.000000 4.307101\n4.307101 4.307101 0.000000\nLi Mn F\n4 2 8\ndirect\n0.625000 0.625000 0.125000 Li\n0.625000 0.625000 0.625000 Li\n0.625000 0.125000 0.625000 Li\n0.125000 0.625000 0.625000 Li\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.864553 0.864553 0.406340 F\n0.864553 0.406340 0.864553 F\n0.864553 0.864553 0.864553 F\n0.406340 0.864553 0.864553 F\n0.843660 0.385447 0.385447 F\n0.385447 0.385447 0.385447 F\n0.385447 0.843660 0.385447 F\n0.385447 0.385447 0.843660 F\n",
"nsites": 14,
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"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.009563097555036,
"density_atomic": 0.08760781971000609,
"volume": 159.80308660051034,
"volume_molar": 6.873976295648165,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -83.63450264,
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"updated_at": "2021-11-28T01:36:33.799000Z",
"spacegroup": 227
},
{
"id": "mp-754447",
"created_at": "2022-09-04T14:43:53.061001Z",
"structure_string": "Cd6 Co5 O15\n1.0\n4.667514 2.694713 4.079107\n-4.667584 2.694881 4.079074\n0.000111 -5.389576 4.079078\nCd Co O\n6 5 15\ndirect\n0.166017 0.833972 0.499978 Cd\n0.500011 0.166038 0.833974 Cd\n0.834001 0.500014 0.166016 Cd\n0.316428 0.683557 0.999999 Cd\n0.999993 0.316422 0.683565 Cd\n0.683564 0.999998 0.316445 Cd\n0.499997 0.499996 0.500004 Co\n0.103148 0.103118 0.103153 Co\n0.896845 0.896856 0.896884 Co\n0.299648 0.299657 0.299634 Co\n0.700353 0.700357 0.700343 Co\n0.999996 0.844879 0.155101 O\n0.155067 0.000008 0.844900 O\n0.844927 0.155102 0.999989 O\n0.302399 0.579897 0.318957 O\n0.420087 0.697595 0.681053 O\n0.318954 0.302412 0.579903 O\n0.697596 0.681048 0.420090 O\n0.579908 0.318952 0.302403 O\n0.681051 0.420102 0.697600 O\n0.744514 0.977939 0.673450 O\n0.022055 0.255472 0.326553 O\n0.255491 0.326548 0.022072 O\n0.673439 0.744537 0.977952 O\n0.326556 0.022069 0.255458 O\n0.977954 0.673453 0.744525 O\n",
"nsites": 26,
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"Co",
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],
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"density": 6.522160011284261,
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"volume": 307.8421769532399,
"volume_molar": 7.130265082604765,
"formula_full": "Cd6 Co5 O15",
"formula_reduced": "Cd6(CoO3)5",
"formula_anonymous": "A5B6C15",
"energy": -145.56621667,
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"updated_at": "2021-11-28T01:36:21.241000Z",
"spacegroup": 155
},
{
"id": "mp-754448",
"created_at": "2022-09-04T14:45:06.645367Z",
"structure_string": "Co6 O4 F8\n1.0\n4.716948 0.000000 0.000000\n0.346589 5.621715 0.000000\n0.444192 0.546915 7.659342\nCo O F\n6 4 8\ndirect\n0.513192 0.152750 0.835060 Co\n0.486808 0.847250 0.164940 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.017034 0.321591 0.158326 Co\n0.982966 0.678409 0.841674 Co\n0.699088 0.190247 0.608934 O\n0.679086 0.878035 0.941167 O\n0.300912 0.809753 0.391066 O\n0.320914 0.121965 0.058833 O\n0.806171 0.038443 0.268092 F\n0.802307 0.697379 0.600389 F\n0.801550 0.372317 0.933865 F\n0.698367 0.545690 0.256901 F\n0.301633 0.454310 0.743099 F\n0.198450 0.627683 0.066135 F\n0.193829 0.961557 0.731908 F\n0.197693 0.302621 0.399611 F\n",
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"volume": 203.1053555078208,
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"formula_full": "Co6 O4 F8",
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"energy": -110.84768767,
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"updated_at": "2021-11-28T01:36:48.127000Z",
"spacegroup": 2
},
{
"id": "mp-754449",
"created_at": "2022-09-04T14:45:07.504856Z",
"structure_string": "Li5 Cu2 Ni5 O12\n1.0\n4.309687 2.621231 0.000000\n-4.309687 2.621231 0.000000\n0.000000 1.237829 9.554280\nLi Cu Ni O\n5 2 5 12\ndirect\n0.837276 0.652596 0.255959 Li\n0.661257 0.840640 0.745807 Li\n0.347404 0.162724 0.744041 Li\n0.159360 0.338743 0.254193 Li\n0.080312 0.919688 0.500000 Li\n0.739670 0.260330 0.500000 Cu\n0.256456 0.743544 0.000000 Cu\n0.918654 0.081346 0.000000 Ni\n0.001477 0.498042 0.747166 Ni\n0.501958 0.998523 0.252834 Ni\n0.591837 0.408163 0.000000 Ni\n0.410033 0.589967 0.500000 Ni\n0.014525 0.228039 0.614194 O\n0.771961 0.985475 0.385806 O\n0.831058 0.323042 0.141130 O\n0.676958 0.168942 0.858870 O\n0.681564 0.522893 0.613187 O\n0.477107 0.318436 0.386813 O\n0.536824 0.715999 0.110792 O\n0.284001 0.463176 0.889208 O\n0.328591 0.815452 0.631887 O\n0.184548 0.671409 0.368113 O\n0.225449 0.018281 0.115912 O\n0.981719 0.774551 0.884088 O\n",
"nsites": 24,
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],
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"density": 4.979052821744216,
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"volume": 215.86338627072254,
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"formula_full": "Li5 Cu2 Ni5 O12",
"formula_reduced": "Li5Cu2Ni5O12",
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"energy": -140.15677968,
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"updated_at": "2021-11-28T01:36:52.138000Z",
"spacegroup": 5
},
{
"id": "mp-754450",
"created_at": "2022-09-04T14:42:58.801849Z",
"structure_string": "Li4 Cr2 W2 O12\n1.0\n-2.404342 1.607909 4.203525\n5.360537 -2.913492 4.183406\n2.961021 4.475370 -0.016851\nLi Cr W O\n4 2 2 12\ndirect\n0.500252 0.784551 0.071502 Li\n0.998398 0.284416 0.566889 Li\n0.499730 0.281358 0.065247 Li\n0.000898 0.781398 0.561296 Li\n0.496654 0.500352 0.506109 Cr\n0.003893 0.003576 0.003681 Cr\n0.502822 0.999868 0.504704 W\n0.996413 0.502676 0.002305 W\n0.382749 0.746649 0.486889 O\n0.884804 0.246534 0.986061 O\n0.802158 0.935049 0.299356 O\n0.309228 0.435676 0.797998 O\n0.309486 0.051946 0.180323 O\n0.813777 0.551650 0.682115 O\n0.696982 0.934639 0.800875 O\n0.194808 0.433391 0.296285 O\n0.188216 0.052059 0.679955 O\n0.685157 0.550591 0.181949 O\n0.616226 0.247474 0.483963 O\n0.117351 0.747343 0.984890 O\n",
"nsites": 20,
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"elements": [
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"W",
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],
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"density": 5.682000038580655,
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"volume": 202.06702894830923,
"volume_molar": 6.084380456408564,
"formula_full": "Li4 Cr2 W2 O12",
"formula_reduced": "Li2CrWO6",
"formula_anonymous": "ABC2D6",
"energy": -156.36483608999998,
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"spacegroup": 146
},
{
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{
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