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{
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{
"id": "mp-765998",
"created_at": "2022-09-04T14:39:12.319016Z",
"structure_string": "Li4 Mn8 O9 F7\n1.0\n5.841514 0.000000 0.000000\n2.873274 5.518280 0.000000\n2.862188 1.674786 10.424257\nLi Mn O F\n4 8 9 7\ndirect\n0.699933 0.640760 0.449158 Li\n0.820422 0.845150 0.056080 Li\n0.201487 0.135512 0.951570 Li\n0.293204 0.364927 0.550002 Li\n0.486750 0.509172 0.002449 Mn\n0.240114 0.270942 0.242418 Mn\n0.748647 0.248330 0.752547 Mn\n0.246738 0.748331 0.245790 Mn\n0.998344 0.001936 0.499124 Mn\n0.251138 0.748196 0.748787 Mn\n0.751213 0.747695 0.749401 Mn\n0.747218 0.253127 0.249094 Mn\n0.141531 0.644459 0.133044 O\n0.908529 0.325505 0.360361 O\n0.611914 0.616120 0.655546 O\n0.115360 0.099076 0.161228 O\n0.590818 0.174211 0.140243 O\n0.408638 0.825039 0.859709 O\n0.381063 0.405931 0.339580 O\n0.092385 0.676136 0.635853 O\n0.891716 0.878863 0.842249 O\n0.615219 0.144086 0.616989 F\n0.123130 0.144550 0.617106 F\n0.642361 0.633019 0.122463 F\n0.865068 0.865086 0.381741 F\n0.373570 0.354836 0.880833 F\n0.376721 0.841313 0.371028 F\n0.876771 0.357690 0.885604 F\n",
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"F"
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"formula_full": "Li4 Mn8 O9 F7",
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"spacegroup": 1
},
{
"id": "mp-1040014",
"created_at": "2022-09-04T14:39:12.321628Z",
"structure_string": "Li1 Mg30 Bi1 O32\n1.0\n8.595904 0.000000 0.000000\n0.000000 8.595904 0.000000\n0.000000 0.000000 8.590002\nLi Mg Bi O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253610 0.000000 0.239304 Mg\n0.253610 0.000000 0.760696 Mg\n0.746390 0.000000 0.239304 Mg\n0.746390 0.000000 0.760696 Mg\n0.249956 0.500000 0.248407 Mg\n0.249956 0.500000 0.751593 Mg\n0.750044 0.500000 0.248407 Mg\n0.750044 0.500000 0.751593 Mg\n0.000000 0.253610 0.239304 Mg\n0.000000 0.253610 0.760696 Mg\n0.500000 0.249956 0.248407 Mg\n0.500000 0.249956 0.751593 Mg\n0.000000 0.746390 0.239304 Mg\n0.000000 0.746390 0.760696 Mg\n0.500000 0.750044 0.248407 Mg\n0.500000 0.750044 0.751593 Mg\n0.247388 0.247388 0.000000 Mg\n0.256575 0.256575 0.500000 Mg\n0.752612 0.247388 0.000000 Mg\n0.743425 0.256575 0.500000 Mg\n0.247388 0.752612 0.000000 Mg\n0.256575 0.743425 0.500000 Mg\n0.752612 0.752612 0.000000 Mg\n0.743425 0.743425 0.500000 Mg\n0.000000 0.000000 0.500000 Bi\n0.000000 0.259841 0.000000 O\n0.000000 0.266808 0.500000 O\n0.500000 0.251600 0.000000 O\n0.500000 0.252510 0.500000 O\n0.000000 0.740159 0.000000 O\n0.000000 0.733192 0.500000 O\n0.500000 0.748400 0.000000 O\n0.500000 0.747490 0.500000 O\n0.249127 0.249127 0.251604 O\n0.249127 0.249127 0.748396 O\n0.750873 0.249127 0.251604 O\n0.750873 0.249127 0.748396 O\n0.249127 0.750873 0.251604 O\n0.249127 0.750873 0.748396 O\n0.750873 0.750873 0.251604 O\n0.750873 0.750873 0.748396 O\n0.000000 0.000000 0.233591 O\n0.000000 0.000000 0.766409 O\n0.500000 0.000000 0.249626 O\n0.500000 0.000000 0.750374 O\n0.000000 0.500000 0.249626 O\n0.000000 0.500000 0.750374 O\n0.500000 0.500000 0.250503 O\n0.500000 0.500000 0.749497 O\n0.259841 0.000000 0.000000 O\n0.266808 0.000000 0.500000 O\n0.740159 0.000000 0.000000 O\n0.733192 0.000000 0.500000 O\n0.251600 0.500000 0.000000 O\n0.252510 0.500000 0.500000 O\n0.748400 0.500000 0.000000 O\n0.747490 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Li-Mg-O",
"density": 3.8119555717061355,
"density_atomic": 0.10083321064429134,
"volume": 634.7115160874167,
"volume_molar": 5.9723782685491065,
"formula_full": "Li1 Mg30 Bi1 O32",
"formula_reduced": "LiMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -400.39781188,
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"updated_at": "2021-11-28T01:34:36.827000Z",
"spacegroup": 123
},
{
"id": "mp-1077",
"created_at": "2022-09-04T14:39:12.331510Z",
"structure_string": "B4 Ru2\n1.0\n2.883110 0.000000 0.000000\n0.000000 4.055214 0.000000\n0.000000 0.000000 4.666800\nB Ru\n4 2\ndirect\n0.000000 0.363571 0.803892 B\n0.500000 0.636429 0.696108 B\n0.000000 0.363571 0.196108 B\n0.500000 0.636429 0.303892 B\n0.000000 0.848313 0.000000 Ru\n0.500000 0.151687 0.500000 Ru\n",
"nsites": 6,
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"elements": [
"B",
"Ru"
],
"chemical_system": "B-Ru",
"density": 7.467945844068766,
"density_atomic": 0.10996565646475934,
"volume": 54.56248971625808,
"volume_molar": 5.4763832214559764,
"formula_full": "B4 Ru2",
"formula_reduced": "B2Ru",
"formula_anonymous": "AB2",
"energy": -46.98180171,
"energy_per_atom": -7.830300285,
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"updated_at": "2021-11-28T01:34:29.242000Z",
"spacegroup": 59
},
{
"id": "mp-1181008",
"created_at": "2022-09-04T14:39:12.332000Z",
"structure_string": "In2 O4\n1.0\n3.394972 0.000000 0.000000\n0.000000 4.364299 0.000000\n0.000000 0.000000 5.260091\nIn O\n2 4\ndirect\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.500000 0.289521 0.377166 O\n0.000000 0.210479 0.877166 O\n0.500000 0.710479 0.622834 O\n0.000000 0.789521 0.122834 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"In",
"O"
],
"chemical_system": "In-O",
"density": 6.256203921725467,
"density_atomic": 0.07698521011133885,
"volume": 77.9370477955776,
"volume_molar": 7.822464537396934,
"formula_full": "In2 O4",
"formula_reduced": "InO2",
"formula_anonymous": "AB2",
"energy": -33.89919883,
"energy_per_atom": -5.649866471666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:33.955000Z",
"spacegroup": 58
},
{
"id": "mp-680525",
"created_at": "2022-09-04T14:39:12.335112Z",
"structure_string": "La7 P12 Pd17\n1.0\n2.061715 12.382327 0.000000\n-2.061715 12.382327 0.000000\n0.000000 5.222734 12.746251\nLa P Pd\n7 12 17\ndirect\n0.500000 0.500000 0.500000 La\n0.365078 0.365078 0.000386 La\n0.634922 0.634922 0.999614 La\n0.233489 0.233489 0.313678 La\n0.766511 0.766511 0.686322 La\n0.417490 0.417490 0.262488 La\n0.582510 0.582510 0.737512 La\n0.060176 0.060176 0.926235 P\n0.939824 0.939824 0.073765 P\n0.887189 0.887189 0.827396 P\n0.112811 0.112811 0.172604 P\n0.187966 0.187966 0.618956 P\n0.812034 0.812034 0.381044 P\n0.364471 0.364471 0.579385 P\n0.635529 0.635529 0.420615 P\n0.010732 0.010732 0.672331 P\n0.989268 0.989268 0.327669 P\n0.233582 0.233582 0.882000 P\n0.766418 0.766418 0.118000 P\n0.838825 0.838825 0.193074 Pd\n0.161175 0.161175 0.806926 Pd\n0.025941 0.025941 0.125262 Pd\n0.974059 0.974059 0.874738 Pd\n0.890433 0.890433 0.458243 Pd\n0.109567 0.109567 0.541757 Pd\n0.500000 0.500000 0.000000 Pd\n0.547758 0.547758 0.254220 Pd\n0.452242 0.452242 0.745780 Pd\n0.296933 0.296933 0.486710 Pd\n0.703067 0.703067 0.513290 Pd\n0.665609 0.665609 0.222134 Pd\n0.334391 0.334391 0.777866 Pd\n0.906278 0.906278 0.645180 Pd\n0.093722 0.093722 0.354820 Pd\n0.218208 0.218208 0.070778 Pd\n0.781792 0.781792 0.929222 Pd\n",
"nsites": 36,
"nelements": 3,
"elements": [
"La",
"P",
"Pd"
],
"chemical_system": "La-P-Pd",
"density": 8.045484776446479,
"density_atomic": 0.05531706624585617,
"volume": 650.7937322633552,
"volume_molar": 10.88658739282133,
"formula_full": "La7 P12 Pd17",
"formula_reduced": "La7P12Pd17",
"formula_anonymous": "A7B12C17",
"energy": -224.12943869,
"energy_per_atom": -6.225817741388889,
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"updated_at": "2021-11-28T01:34:33.627000Z",
"spacegroup": 12
},
{
"id": "mp-1099334",
"created_at": "2022-09-04T14:39:12.338866Z",
"structure_string": "Ce1 Mg6 Sb1\n1.0\n3.392996 -5.759753 0.000000\n3.392996 5.759753 0.000000\n0.000000 0.000000 5.076922\nCe Mg Sb\n1 6 1\ndirect\n0.327785 0.672215 0.500000 Ce\n0.819202 0.663828 0.500000 Mg\n0.336172 0.180798 0.500000 Mg\n0.838470 0.161530 0.500000 Mg\n0.694144 0.845089 0.000000 Mg\n0.154911 0.305856 0.000000 Mg\n0.668129 0.331871 0.000000 Mg\n0.161187 0.838813 0.000000 Sb\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.41176025949216,
"density_atomic": 0.04031552251698274,
"volume": 198.43473432919131,
"volume_molar": 14.937523772544928,
"formula_full": "Ce1 Mg6 Sb1",
"formula_reduced": "CeMg6Sb",
"formula_anonymous": "ABC6",
"energy": -20.45110871,
"energy_per_atom": -2.55638858875,
"energy_above_hull": null,
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"spacegroup": 38
},
{
"id": "mp-1986412",
"created_at": "2022-09-04T14:39:12.343059Z",
"structure_string": "Sr8 La8 Mn4 Zn4 O32\n1.0\n0.000017 -7.754852 0.000050\n3.906076 -0.000089 12.663689\n-7.811800 -3.877409 -0.000080\nSr La Mn Zn O\n8 8 4 4 32\ndirect\n0.590753 0.637076 0.818529 Sr\n0.090719 0.637076 0.818540 Sr\n0.340215 0.637345 0.318710 Sr\n0.841104 0.637340 0.318691 Sr\n0.659256 0.362911 0.681449 Sr\n0.159307 0.362914 0.681451 Sr\n0.408871 0.362667 0.181384 Sr\n0.909760 0.362664 0.181367 Sr\n0.588401 0.144469 0.323156 La\n0.089438 0.144305 0.321121 La\n0.338708 0.144156 0.822598 La\n0.839028 0.144569 0.821900 La\n0.410927 0.855517 0.678184 La\n0.911380 0.855735 0.677257 La\n0.161062 0.855660 0.177909 La\n0.661212 0.855558 0.177619 La\n0.000165 0.499997 0.499678 Mn\n0.249855 0.499961 0.000310 Mn\n0.500315 0.500024 0.499394 Mn\n0.749639 0.500013 0.000702 Mn\n0.750064 0.000079 0.499997 Zn\n0.249952 0.000079 0.500003 Zn\n0.500090 0.999950 0.999941 Zn\n0.999871 0.999971 0.999941 Zn\n0.540269 0.336808 0.419509 O\n0.041612 0.337914 0.416843 O\n0.289546 0.337929 0.920967 O\n0.791289 0.336911 0.917425 O\n0.458679 0.662997 0.582643 O\n0.960421 0.662174 0.579122 O\n0.208479 0.662104 0.083018 O\n0.709690 0.663151 0.080576 O\n0.543279 0.825116 0.912664 O\n0.043926 0.825120 0.912678 O\n0.292753 0.825388 0.412828 O\n0.794310 0.825384 0.412836 O\n0.706116 0.174888 0.587397 O\n0.206642 0.174892 0.587386 O\n0.455284 0.174602 0.087213 O\n0.957613 0.174602 0.087207 O\n0.753381 0.499989 0.499248 O\n0.247348 0.500004 0.499322 O\n0.496670 0.500005 0.000764 O\n0.002595 0.499987 0.000708 O\n0.369193 0.499983 0.761699 O\n0.880997 0.499991 0.737941 O\n0.125053 0.500027 0.249910 O\n0.624759 0.499994 0.250485 O\n0.500006 0.000086 0.500003 O\n0.999867 0.000229 0.500283 O\n0.249997 0.999875 0.999892 O\n0.750056 0.999805 0.999775 O\n0.875520 0.000006 0.249969 O\n0.374507 0.999999 0.249980 O\n0.624792 0.000001 0.749941 O\n0.125258 0.000003 0.749935 O\n",
"nsites": 56,
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"elements": [
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"La",
"Mn",
"Zn",
"O"
],
"chemical_system": "La-Mn-O-Sr-Zn",
"density": 6.072773630059759,
"density_atomic": 0.07299691208585654,
"volume": 767.1557385076051,
"volume_molar": 8.249856860954553,
"formula_full": "Sr8 La8 Mn4 Zn4 O32",
"formula_reduced": "Sr2La2MnZnO8",
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"energy": -415.32851518,
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"updated_at": "2021-11-28T01:34:40.175000Z",
"spacegroup": 12
},
{
"id": "mp-1177960",
"created_at": "2022-09-04T14:39:12.345093Z",
"structure_string": "Li8 Mn4 P4 C4 O28\n1.0\n5.029148 0.000000 0.000000\n-0.616308 8.405845 0.000000\n-0.006039 -0.070316 13.062444\nLi Mn P C O\n8 4 4 4 28\ndirect\n0.264127 0.732021 0.018324 Li\n0.273943 0.746575 0.735041 Li\n0.236096 0.743880 0.241477 Li\n0.243562 0.752549 0.511685 Li\n0.756968 0.235400 0.248342 Li\n0.752472 0.246068 0.493890 Li\n0.747446 0.265741 0.768866 Li\n0.220160 0.105742 0.883110 Li\n0.786020 0.659349 0.376461 Mn\n0.814344 0.658269 0.875212 Mn\n0.202869 0.332962 0.122975 Mn\n0.195665 0.340808 0.626218 Mn\n0.734749 0.579605 0.122498 P\n0.739503 0.588957 0.631179 P\n0.263596 0.421586 0.376536 P\n0.287183 0.412894 0.871110 P\n0.718909 0.944741 0.376603 C\n0.703479 0.951160 0.866058 C\n0.266698 0.051473 0.620033 C\n0.274885 0.048602 0.133769 C\n0.954272 0.931592 0.873229 O\n0.951191 0.883308 0.375707 O\n0.320646 0.903529 0.130342 O\n0.336532 0.910674 0.622591 O\n0.519802 0.833153 0.378812 O\n0.540080 0.817741 0.872662 O\n0.847924 0.676835 0.536149 O\n0.842146 0.671304 0.025806 O\n0.831489 0.680036 0.215287 O\n0.862628 0.681980 0.725267 O\n0.164651 0.593292 0.373799 O\n0.172833 0.579912 0.878486 O\n0.429298 0.573781 0.634633 O\n0.421426 0.558147 0.119606 O\n0.588619 0.442189 0.851419 O\n0.577708 0.445662 0.379133 O\n0.841105 0.411615 0.126473 O\n0.831723 0.414492 0.631684 O\n0.157265 0.334069 0.473207 O\n0.161994 0.324685 0.283918 O\n0.157033 0.311069 0.781272 O\n0.223064 0.309946 0.965134 O\n0.464812 0.164653 0.141798 O\n0.454306 0.175209 0.618644 O\n0.689220 0.091195 0.374870 O\n0.601195 0.082383 0.852635 O\n0.038617 0.102043 0.126020 O\n0.026080 0.093349 0.620121 O\n",
"nsites": 48,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.6919657570046605,
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"volume": 552.2048739640488,
"volume_molar": 6.928032248686586,
"formula_full": "Li8 Mn4 P4 C4 O28",
"formula_reduced": "Li2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -360.95271702,
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},
{
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