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{
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{
"id": "mp-1175188",
"created_at": "2022-09-04T14:48:05.855454Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.466910 7.758921 0.000000\n-1.466910 7.758921 0.000000\n0.000000 3.680167 9.666018\nLi Mn Co O\n7 2 3 12\ndirect\n0.495555 0.495555 0.726308 Li\n0.499006 0.499006 0.271060 Li\n0.167987 0.167987 0.575366 Li\n0.172028 0.172028 0.097120 Li\n0.834659 0.834659 0.912029 Li\n0.833043 0.833043 0.417596 Li\n0.000400 0.000400 0.499272 Li\n0.999085 0.999085 0.001016 Mn\n0.669063 0.669063 0.832648 Mn\n0.652058 0.652058 0.350001 Co\n0.346330 0.346330 0.647978 Co\n0.324269 0.324269 0.178172 Co\n0.430231 0.430231 0.961388 O\n0.407900 0.407900 0.466411 O\n0.090624 0.090624 0.806850 O\n0.088595 0.088595 0.291215 O\n0.759152 0.759152 0.120624 O\n0.746432 0.746432 0.648338 O\n0.590049 0.590049 0.533481 O\n0.576778 0.576778 0.026941 O\n0.252404 0.252404 0.362119 O\n0.235809 0.235809 0.875703 O\n0.908632 0.908632 0.712026 O\n0.919910 0.919910 0.186337 O\n",
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{
"id": "mp-567510",
"created_at": "2022-09-04T14:48:05.861807Z",
"structure_string": "Ba1 Sn2\n1.0\n2.382492 -4.126597 0.000000\n2.382492 4.126597 0.000000\n0.000000 0.000000 5.608363\nBa Sn\n1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.896368 Sn\n0.333333 0.666667 0.103632 Sn\n",
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"updated_at": "2021-11-28T01:38:30.213000Z",
"spacegroup": 164
},
{
"id": "mp-1292456",
"created_at": "2022-09-04T14:48:05.870231Z",
"structure_string": "Li6 Ti2 Mn4 O12\n1.0\n0.001820 -3.105863 5.034327\n-3.405022 -2.557805 -5.007521\n6.434253 -3.163537 -0.188490\nLi Ti Mn O\n6 2 4 12\ndirect\n0.583394 0.832870 0.332112 Li\n0.083452 0.832982 0.332364 Li\n0.256480 0.515402 0.022718 Li\n0.746291 0.511503 0.026291 Li\n0.910060 0.150856 0.643731 Li\n0.420482 0.154829 0.640149 Li\n0.835111 0.336044 0.332485 Ti\n0.331360 0.330808 0.334590 Ti\n0.499622 0.993424 0.004038 Mn\n0.163296 0.671245 0.683375 Mn\n0.003541 0.995560 0.983326 Mn\n0.666682 0.673342 0.662850 Mn\n0.850629 0.250232 0.044670 O\n0.379488 0.246524 0.043233 O\n0.316444 0.416603 0.622072 O\n0.786932 0.420416 0.623628 O\n0.550678 0.910028 0.669832 O\n0.018753 0.908007 0.665192 O\n0.616034 0.757071 0.997769 O\n0.147809 0.758899 0.002117 O\n0.195941 0.555487 0.324987 O\n0.698157 0.563368 0.327675 O\n0.970673 0.111051 0.341601 O\n0.468686 0.103445 0.339201 O\n",
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],
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"formula_full": "Li6 Ti2 Mn4 O12",
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"spacegroup": 2
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{
"id": "mp-1227654",
"created_at": "2022-09-04T14:48:05.893972Z",
"structure_string": "Ba2 Ti12 O24\n1.0\n-5.178959 -4.480101 -4.921814\n5.178959 -4.480101 4.921814\n-5.162568 4.480101 5.150451\nBa Ti O\n2 12 24\ndirect\n0.050798 0.050798 0.000000 Ba\n0.615869 0.615869 0.000000 Ba\n0.816842 0.000943 0.481659 Ti\n0.482657 0.662796 0.478787 Ti\n0.147383 0.331484 0.481659 Ti\n0.849825 0.665724 0.518341 Ti\n0.519284 0.335183 0.518341 Ti\n0.184009 0.003870 0.521213 Ti\n0.999316 0.487839 0.820489 Ti\n0.662124 0.152418 0.816813 Ti\n0.331062 0.821356 0.816813 Ti\n0.667350 0.178827 0.179511 Ti\n0.335605 0.845311 0.183187 Ti\n0.004543 0.514249 0.183187 Ti\n0.680222 0.370925 0.384481 O\n0.343361 0.039100 0.381879 O\n0.009447 0.705185 0.381879 O\n0.986444 0.295741 0.615519 O\n0.657220 0.961482 0.618121 O\n0.323306 0.627567 0.618121 O\n0.960813 0.318651 0.277543 O\n0.625559 0.983397 0.277543 O\n0.293921 0.655836 0.283091 O\n0.705854 0.348016 0.722457 O\n0.372745 0.010830 0.716909 O\n0.041108 0.683270 0.722457 O\n0.703859 0.349431 0.053183 O\n0.370419 0.015991 0.053183 O\n0.034286 0.685328 0.052948 O\n0.962808 0.317236 0.946817 O\n0.632380 0.981338 0.947052 O\n0.296248 0.650676 0.946817 O\n0.006874 0.970546 0.644878 O\n0.340999 0.304671 0.644878 O\n0.675948 0.639333 0.648615 O\n0.325668 0.361996 0.355122 O\n0.659793 0.696121 0.355122 O\n0.990718 0.027333 0.351385 O\n",
"nsites": 38,
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"elements": [
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],
"chemical_system": "Ba-O-Ti",
"density": 4.387451082903013,
"density_atomic": 0.08142698476384075,
"volume": 466.67576001014646,
"volume_molar": 7.395755568581793,
"formula_full": "Ba2 Ti12 O24",
"formula_reduced": "BaTi6O12",
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"energy": -349.31705174,
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"updated_at": "2021-11-28T01:38:23.840000Z",
"spacegroup": 12
},
{
"id": "mp-1183509",
"created_at": "2022-09-04T14:48:06.005066Z",
"structure_string": "Ca3 Pm1\n1.0\n0.000000 4.270252 4.270252\n4.270252 0.000000 4.270252\n4.270252 4.270252 0.000000\nCa Pm\n3 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pm\n",
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"density": 2.8280545512835453,
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"volume": 155.7365357718045,
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"formula_full": "Ca3 Pm1",
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"updated_at": "2021-11-28T01:38:29.281000Z",
"spacegroup": 225
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{
"id": "mp-27013",
"created_at": "2022-09-04T14:48:05.822946Z",
"structure_string": "Li18 V6 P16 O58\n1.0\n4.941013 -8.558086 0.000000\n4.941013 8.558086 0.000000\n0.000000 0.000000 13.812827\nLi V P O\n18 6 16 58\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.881189 Li\n0.666667 0.333333 0.381189 Li\n0.333333 0.666667 0.118811 Li\n0.333333 0.666667 0.618811 Li\n0.235285 0.899861 0.936714 Li\n0.664576 0.764715 0.936714 Li\n0.100139 0.335424 0.936714 Li\n0.235285 0.335424 0.436714 Li\n0.100139 0.764715 0.436714 Li\n0.664576 0.899861 0.436714 Li\n0.764715 0.100139 0.063286 Li\n0.335424 0.235285 0.063286 Li\n0.899861 0.664576 0.063286 Li\n0.764715 0.664576 0.563286 Li\n0.899861 0.235285 0.563286 Li\n0.335424 0.100139 0.563286 Li\n0.566714 0.566714 0.750000 V\n0.000000 0.433286 0.750000 V\n0.433286 0.000000 0.750000 V\n0.566714 0.000000 0.250000 V\n0.433286 0.433286 0.250000 V\n0.000000 0.566714 0.250000 V\n0.333333 0.666667 0.874942 P\n0.333333 0.666667 0.374942 P\n0.666667 0.333333 0.125058 P\n0.666667 0.333333 0.625058 P\n0.911272 0.684227 0.844559 P\n0.772955 0.088728 0.844559 P\n0.315773 0.227045 0.844559 P\n0.911272 0.227045 0.344559 P\n0.315773 0.088728 0.344559 P\n0.772955 0.684227 0.344559 P\n0.088728 0.315773 0.155441 P\n0.227045 0.911272 0.155441 P\n0.684227 0.772955 0.155441 P\n0.088728 0.772955 0.655441 P\n0.684227 0.911272 0.655441 P\n0.227045 0.315773 0.655441 P\n0.333333 0.666667 0.984437 O\n0.333333 0.666667 0.484437 O\n0.666667 0.333333 0.015563 O\n0.666667 0.333333 0.515563 O\n0.000000 0.786341 0.750000 O\n0.786341 0.000000 0.750000 O\n0.213659 0.213659 0.750000 O\n0.000000 0.213659 0.250000 O\n0.213659 0.000000 0.250000 O\n0.786341 0.786341 0.250000 O\n0.323770 0.810444 0.836390 O\n0.486674 0.676230 0.836390 O\n0.189556 0.513326 0.836390 O\n0.323770 0.513326 0.336390 O\n0.189556 0.676230 0.336390 O\n0.486674 0.810444 0.336390 O\n0.676230 0.189556 0.163610 O\n0.513326 0.323770 0.163610 O\n0.810444 0.486674 0.163610 O\n0.676230 0.486674 0.663610 O\n0.810444 0.323770 0.663610 O\n0.513326 0.189556 0.663610 O\n0.892364 0.520493 0.834139 O\n0.628129 0.107636 0.834139 O\n0.479507 0.371871 0.834139 O\n0.892364 0.371871 0.334139 O\n0.479507 0.107636 0.334139 O\n0.628129 0.520493 0.334139 O\n0.107636 0.479507 0.165861 O\n0.371871 0.892364 0.165861 O\n0.520493 0.628129 0.165861 O\n0.107636 0.628129 0.665861 O\n0.520493 0.892364 0.665861 O\n0.371871 0.479507 0.665861 O\n0.749997 0.671371 0.845347 O\n0.921374 0.250003 0.845347 O\n0.328629 0.078626 0.845347 O\n0.749997 0.078626 0.345347 O\n0.328629 0.250003 0.345347 O\n0.921374 0.671371 0.345347 O\n0.250003 0.328629 0.154653 O\n0.078626 0.749997 0.154653 O\n0.671371 0.921374 0.154653 O\n0.250003 0.921374 0.654653 O\n0.671371 0.749997 0.654653 O\n0.078626 0.328629 0.654653 O\n0.005009 0.774442 0.933023 O\n0.769433 0.994991 0.933023 O\n0.225558 0.230567 0.933023 O\n0.005009 0.230567 0.433023 O\n0.225558 0.994991 0.433023 O\n0.769433 0.774442 0.433023 O\n0.994991 0.225558 0.066977 O\n0.230567 0.005009 0.066977 O\n0.774442 0.769433 0.066977 O\n0.994991 0.769433 0.566977 O\n0.774442 0.005009 0.566977 O\n0.230567 0.225558 0.566977 O\n",
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{
"id": "mp-1183484",
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"structure_string": "Ca4\n1.0\n1.942791 -3.365013 0.000000\n1.942791 3.365013 0.000000\n0.000000 0.000000 12.820621\nCa\n4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.250000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.750000 Ca\n",
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{
"id": "mp-726839",
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"structure_string": "In4 Se8 O24\n1.0\n10.220508 0.000000 0.000000\n0.000000 6.863798 0.000000\n0.000000 0.066286 8.725427\nIn Se O\n4 8 24\ndirect\n0.008975 0.049082 0.699928 In\n0.508975 0.950918 0.800072 In\n0.991025 0.950918 0.300072 In\n0.491025 0.049082 0.199928 In\n0.208477 0.916169 0.988262 Se\n0.708477 0.083831 0.511738 Se\n0.791523 0.083831 0.011738 Se\n0.291523 0.916169 0.488262 Se\n0.923588 0.555647 0.722041 Se\n0.423588 0.444353 0.777959 Se\n0.076412 0.444353 0.277959 Se\n0.576412 0.555647 0.222041 Se\n0.041957 0.732306 0.732249 O\n0.541957 0.267694 0.767751 O\n0.958043 0.267694 0.267751 O\n0.458043 0.732306 0.232249 O\n0.323967 0.952809 0.678556 O\n0.823967 0.047191 0.821444 O\n0.676033 0.047191 0.321444 O\n0.176033 0.952809 0.178556 O\n0.631281 0.977006 0.008121 O\n0.131281 0.022994 0.491879 O\n0.368719 0.022994 0.991879 O\n0.868719 0.977006 0.508121 O\n0.494706 0.360712 0.146176 O\n0.994706 0.639288 0.353824 O\n0.505294 0.639288 0.853824 O\n0.005294 0.360712 0.646176 O\n0.879723 0.898929 0.097219 O\n0.379723 0.101071 0.402781 O\n0.120277 0.101071 0.902781 O\n0.620277 0.898929 0.597219 O\n0.138198 0.494346 0.106009 O\n0.638198 0.505654 0.393991 O\n0.861802 0.505654 0.893991 O\n0.361802 0.494346 0.606009 O\n",
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{
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{
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{
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{
"id": "mp-1214789",
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"structure_string": "B8 Se16\n1.0\n11.374863 0.000000 0.000000\n0.000000 7.598342 0.000000\n0.000000 4.105679 8.000779\nB Se\n8 16\ndirect\n0.632315 0.668839 0.234339 B\n0.367685 0.331161 0.765661 B\n0.132315 0.331161 0.265661 B\n0.867685 0.668839 0.734339 B\n0.865679 0.483106 0.250812 B\n0.134321 0.516894 0.749188 B\n0.365679 0.516894 0.249188 B\n0.634321 0.483106 0.750812 B\n0.465060 0.740019 0.225936 Se\n0.534940 0.259981 0.774064 Se\n0.965060 0.259981 0.274064 Se\n0.034940 0.740019 0.725936 Se\n0.697174 0.419842 0.258849 Se\n0.302826 0.580158 0.741151 Se\n0.197174 0.580158 0.241151 Se\n0.802826 0.419842 0.758849 Se\n0.920223 0.736634 0.224891 Se\n0.079777 0.263366 0.775109 Se\n0.420223 0.263366 0.275109 Se\n0.579777 0.736634 0.724891 Se\n0.733751 0.884686 0.212929 Se\n0.266249 0.115314 0.787071 Se\n0.233751 0.115314 0.287071 Se\n0.766249 0.884686 0.712929 Se\n",
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]
}