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{
"id": "mp-1048685",
"created_at": "2022-09-04T14:39:19.542920Z",
"structure_string": "Ca1 V4 O10\n1.0\n3.617749 0.000000 0.000000\n0.000000 5.174779 0.000000\n0.000000 0.000000 11.476216\nCa V O\n1 4 10\ndirect\n0.000000 0.852171 0.500000 Ca\n0.000000 0.592703 0.850934 V\n0.500000 0.393005 0.651337 V\n0.500000 0.393005 0.348663 V\n0.000000 0.592703 0.149066 V\n0.500000 0.563432 0.500000 O\n0.000000 0.477738 0.000000 O\n0.500000 0.487669 0.820702 O\n0.000000 0.529102 0.675977 O\n0.500000 0.487669 0.179298 O\n0.000000 0.529102 0.324023 O\n0.000000 0.902175 0.139898 O\n0.500000 0.074334 0.378988 O\n0.500000 0.074334 0.621012 O\n0.000000 0.902175 0.860102 O\n",
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{
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"nsites": 22,
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"density_atomic": 0.07795364966194772,
"volume": 282.2189864798476,
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"formula_full": "Sr4 Cu2 B4 O12",
"formula_reduced": "Sr2Cu(BO3)2",
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"updated_at": "2021-11-28T01:34:43.661000Z",
"spacegroup": 14
},
{
"id": "mp-1181903",
"created_at": "2022-09-04T14:39:21.574392Z",
"structure_string": "Ca4 O4\n1.0\n3.974914 3.974914 0.000000\n0.000000 3.974914 3.974914\n3.974914 0.000000 3.974914\nCa O\n4 4\ndirect\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ca-O",
"density": 2.965403202282866,
"density_atomic": 0.06369081127325282,
"volume": 125.60681580389334,
"volume_molar": 9.45527406483048,
"formula_full": "Ca4 O4",
"formula_reduced": "CaO",
"formula_anonymous": "AB",
"energy": -32.43734227,
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"updated_at": "2021-11-28T01:34:33.147000Z",
"spacegroup": 227
},
{
"id": "mp-756840",
"created_at": "2022-09-04T14:39:19.686354Z",
"structure_string": "Li4 Co4 B4 O12\n1.0\n2.075589 3.855833 2.504227\n-6.444395 0.060894 -0.048178\n-1.946209 -4.181027 7.569473\nLi Co B O\n4 4 4 12\ndirect\n0.734517 0.656145 0.321301 Li\n0.234539 0.656077 0.821325 Li\n0.765483 0.343857 0.178700 Li\n0.265444 0.343944 0.678679 Li\n0.806977 0.824833 0.627266 Co\n0.693022 0.175167 0.872744 Co\n0.307046 0.824838 0.127245 Co\n0.192908 0.175116 0.372767 Co\n0.283503 0.747035 0.466018 B\n0.783531 0.747015 0.965955 B\n0.216493 0.252972 0.033976 B\n0.716491 0.253004 0.534022 B\n0.407303 0.732019 0.335374 O\n0.907292 0.731937 0.835314 O\n0.092679 0.267975 0.164640 O\n0.592704 0.268051 0.664693 O\n0.053392 0.819760 0.453438 O\n0.553451 0.819803 0.953391 O\n0.446614 0.180218 0.046569 O\n0.946588 0.180207 0.546604 O\n0.880543 0.690664 0.109936 O\n0.380481 0.690694 0.609974 O\n0.619461 0.309352 0.390045 O\n0.119539 0.309318 0.890023 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "B-Co-Li-O",
"density": 3.225432100609498,
"density_atomic": 0.09347197898359474,
"volume": 256.76144081866755,
"volume_molar": 6.442723076460107,
"formula_full": "Li4 Co4 B4 O12",
"formula_reduced": "LiCoBO3",
"formula_anonymous": "ABCD3",
"energy": -176.37130347,
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"updated_at": "2021-11-28T01:34:25.017000Z",
"spacegroup": 2
},
{
"id": "mp-1520704",
"created_at": "2022-09-04T14:39:19.739089Z",
"structure_string": "Na1 Sr1 La1 Mn1 O6\n1.0\n-0.000000 -4.222129 -4.222129\n4.222129 0.000000 -4.222129\n4.222129 -4.222129 -0.000000\nNa Sr La Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 0.000000 La\n0.500000 0.500000 0.500000 Mn\n0.725406 0.274594 0.274594 O\n0.274594 0.725406 0.725406 O\n0.725406 0.274594 0.725406 O\n0.274594 0.725406 0.274594 O\n0.725406 0.725406 0.274594 O\n0.274594 0.274594 0.725406 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-Na-O-Sr",
"density": 4.417459357222802,
"density_atomic": 0.06643172189734387,
"volume": 150.5304952873701,
"volume_molar": 9.065158312930594,
"formula_full": "Na1 Sr1 La1 Mn1 O6",
"formula_reduced": "NaSrLaMnO6",
"formula_anonymous": "ABCDE6",
"energy": -69.80349404,
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"updated_at": "2021-11-28T01:34:41.999000Z",
"spacegroup": 216
},
{
"id": "mp-780408",
"created_at": "2022-09-04T14:39:19.740011Z",
"structure_string": "Li12 Mn8 Cr8 O32\n1.0\n6.009390 0.000000 0.000000\n-0.131765 10.224346 0.000000\n-0.043080 -3.224244 9.740238\nLi Mn Cr O\n12 8 8 32\ndirect\n0.751773 0.001381 0.756426 Li\n0.751101 0.493218 0.244779 Li\n0.010447 0.256858 0.250749 Li\n0.989553 0.743142 0.749251 Li\n0.256009 0.753421 0.005654 Li\n0.248227 0.998619 0.243574 Li\n0.252490 0.251472 0.497411 Li\n0.248899 0.506782 0.755221 Li\n0.497378 0.249511 0.753763 Li\n0.502622 0.750489 0.246237 Li\n0.743991 0.246579 0.994346 Li\n0.747510 0.748528 0.502589 Li\n0.749975 0.250259 0.499089 Mn\n0.754226 0.749611 0.998022 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.250025 0.749741 0.500911 Mn\n0.245774 0.250389 0.001978 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.250483 0.998193 0.751288 Cr\n0.252755 0.505824 0.251047 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.749517 0.001807 0.248712 Cr\n0.747245 0.494176 0.748953 Cr\n0.753012 0.378373 0.392866 O\n0.771075 0.869466 0.886241 O\n0.742838 0.615555 0.102660 O\n0.980263 0.124729 0.383897 O\n0.977150 0.882825 0.123954 O\n0.022850 0.117175 0.876046 O\n0.972190 0.373836 0.614705 O\n0.019737 0.875271 0.616103 O\n0.992519 0.605143 0.870947 O\n0.007481 0.394857 0.129053 O\n0.027810 0.626164 0.385295 O\n0.228925 0.130534 0.113759 O\n0.247737 0.882171 0.394930 O\n0.257162 0.384445 0.897340 O\n0.252359 0.893227 0.889300 O\n0.246983 0.104483 0.611726 O\n0.244304 0.394290 0.383465 O\n0.246988 0.621627 0.607134 O\n0.284163 0.615798 0.118546 O\n0.492848 0.112152 0.871178 O\n0.472528 0.875915 0.615270 O\n0.527472 0.124085 0.384730 O\n0.507152 0.887848 0.128822 O\n0.481648 0.388359 0.120584 O\n0.479576 0.630103 0.385039 O\n0.520424 0.369897 0.614961 O\n0.518352 0.611641 0.879416 O\n0.753017 0.895517 0.388274 O\n0.747641 0.106773 0.110700 O\n0.752263 0.117829 0.605070 O\n0.715837 0.384202 0.881454 O\n0.755696 0.605710 0.616535 O\n",
"nsites": 60,
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"elements": [
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],
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"density": 4.025362259976508,
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"volume": 598.4605078267365,
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"formula_full": "Li12 Mn8 Cr8 O32",
"formula_reduced": "Li3Mn2Cr2O8",
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"energy": -463.68706813,
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"spacegroup": 2
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{
"id": "mp-1182573",
"created_at": "2022-09-04T14:39:19.735735Z",
"structure_string": "Ca4 B12 O48\n1.0\n12.078806 0.000000 0.000000\n0.000000 7.917737 0.000000\n0.000000 5.119079 9.856717\nCa B O\n4 12 48\ndirect\n0.371599 0.847268 0.534074 Ca\n0.871599 0.152732 0.965926 Ca\n0.628401 0.152732 0.465926 Ca\n0.128401 0.847268 0.034074 Ca\n0.924690 0.759746 0.720363 B\n0.424690 0.240254 0.779637 B\n0.075310 0.240254 0.279637 B\n0.575310 0.759746 0.220363 B\n0.892887 0.801684 0.923535 B\n0.392887 0.198316 0.576465 B\n0.107113 0.198316 0.076465 B\n0.607113 0.801684 0.423535 B\n0.037779 0.014524 0.728369 B\n0.537779 0.985476 0.771631 B\n0.962221 0.985476 0.271631 B\n0.462221 0.014524 0.228369 B\n0.870615 0.710297 0.840802 O\n0.370615 0.289703 0.659198 O\n0.129385 0.289703 0.159198 O\n0.629385 0.710297 0.340802 O\n0.007587 0.892905 0.669864 O\n0.507587 0.107095 0.830136 O\n0.992413 0.107095 0.330136 O\n0.492413 0.892905 0.169864 O\n0.957415 0.000041 0.842499 O\n0.457415 0.999959 0.657501 O\n0.042585 0.999959 0.157501 O\n0.542585 0.000041 0.342499 O\n0.895352 0.668274 0.645829 O\n0.395352 0.331726 0.854171 O\n0.104648 0.331726 0.354171 O\n0.604648 0.668274 0.145829 O\n0.803288 0.878482 0.966449 O\n0.303288 0.121518 0.533551 O\n0.196712 0.121518 0.033551 O\n0.696712 0.878482 0.466449 O\n0.961367 0.703575 0.038868 O\n0.461367 0.296425 0.461132 O\n0.038633 0.296425 0.961132 O\n0.538633 0.703575 0.538868 O\n0.033289 0.214616 0.642264 O\n0.533289 0.785384 0.857736 O\n0.966711 0.785384 0.357736 O\n0.466711 0.214616 0.142264 O\n0.139661 0.973123 0.800714 O\n0.639661 0.026877 0.699286 O\n0.860339 0.026877 0.199286 O\n0.360339 0.973123 0.300714 O\n0.190082 0.620359 0.595961 O\n0.690082 0.379641 0.904039 O\n0.809918 0.379641 0.404039 O\n0.309918 0.620359 0.095961 O\n0.715272 0.393534 0.627780 O\n0.215272 0.606466 0.872220 O\n0.284728 0.606466 0.372220 O\n0.784728 0.393534 0.127780 O\n0.797817 0.342968 0.700013 O\n0.297817 0.657032 0.799987 O\n0.202183 0.657032 0.299987 O\n0.702183 0.342968 0.200013 O\n0.123492 0.512178 0.679178 O\n0.623492 0.487822 0.820822 O\n0.876508 0.487822 0.320822 O\n0.376508 0.512178 0.179178 O\n",
"nsites": 64,
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"elements": [
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],
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"density": 1.8637327595904976,
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"volume": 942.6649628901923,
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"formula_full": "Ca4 B12 O48",
"formula_reduced": "Ca(BO4)3",
"formula_anonymous": "AB3C12",
"energy": -401.8571971,
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"spacegroup": 14
},
{
"id": "mp-1519680",
"created_at": "2022-09-04T14:39:19.736360Z",
"structure_string": "Na1 La1 Ti4 O12\n1.0\n0.000000 -3.852803 -3.853251\n0.000000 -3.852803 3.853251\n-7.873056 0.000000 0.000000\nNa La Ti O\n1 1 4 12\ndirect\n0.008008 0.991992 0.500000 Na\n0.487039 0.512961 0.000000 La\n0.501967 0.006173 0.264502 Ti\n0.501967 0.006173 0.735498 Ti\n0.993827 0.498033 0.735498 Ti\n0.993827 0.498033 0.264502 Ti\n0.273009 0.273690 0.233985 O\n0.726310 0.726991 0.233985 O\n0.726310 0.726991 0.766015 O\n0.273009 0.273690 0.766015 O\n0.242337 0.757663 0.220610 O\n0.771996 0.228004 0.270492 O\n0.771996 0.228004 0.729508 O\n0.242337 0.757663 0.779390 O\n0.519019 0.027475 0.000000 O\n0.466846 0.982829 0.500000 O\n0.972525 0.480981 0.000000 O\n0.017171 0.533153 0.500000 O\n",
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"formula_full": "Na1 La1 Ti4 O12",
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{
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