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{
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{
"id": "mp-1273655",
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"structure_string": "Mn4 O4 F4\n1.0\n-3.652026 -2.051578 -3.601916\n-0.161953 4.818456 -3.225750\n5.327997 -0.275082 -1.448066\nMn O F\n4 4 4\ndirect\n0.509789 0.874111 0.741297 Mn\n0.490210 0.125888 0.258700 Mn\n0.009738 0.374105 0.241285 Mn\n0.990261 0.625895 0.758715 Mn\n0.787712 0.625059 0.962032 O\n0.287735 0.125085 0.462078 O\n0.212289 0.374942 0.037969 O\n0.712265 0.874915 0.537921 O\n0.698714 0.126536 0.049549 F\n0.198716 0.626595 0.549531 F\n0.301285 0.873465 0.950451 F\n0.801285 0.373404 0.450473 F\n",
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{
"id": "mp-850274",
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"structure_string": "H2\n1.0\n-1.820480 1.820480 1.719522\n1.820480 -1.820480 1.719522\n1.820480 1.820480 -1.719522\nH\n2\ndirect\n0.109061 0.109061 0.000000 H\n0.890939 0.890939 0.000000 H\n",
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"spacegroup": 139
},
{
"id": "mp-1235004",
"created_at": "2022-09-04T14:43:22.193432Z",
"structure_string": "Sm2 Mg1 Mo2 I8 O30\n1.0\n-6.518282 0.041606 2.915552\n-0.039866 0.013100 -7.168322\n0.106383 -14.547960 0.028884\nSm Mg Mo I O\n2 1 2 8 30\ndirect\n0.098024 0.441303 0.430448 Sm\n0.910555 0.575685 0.954031 Sm\n0.068093 0.100331 0.639202 Mg\n0.587411 0.777388 0.271642 Mo\n0.423092 0.218706 0.776109 Mo\n0.502334 0.748549 0.035670 I\n0.510154 0.262316 0.527769 I\n0.750988 0.291269 0.192654 I\n0.234311 0.684766 0.695000 I\n0.163139 0.954206 0.312191 I\n0.837005 0.055240 0.824847 I\n0.744910 0.855801 0.516331 I\n0.233731 0.137750 0.051058 I\n0.391916 0.693000 0.152080 O\n0.605565 0.295753 0.649227 O\n0.264444 0.627112 0.970010 O\n0.746477 0.400485 0.468219 O\n0.590782 0.538972 0.027866 O\n0.406688 0.462189 0.527949 O\n0.753185 0.031209 0.181117 O\n0.242616 0.953162 0.677288 O\n0.913029 0.405770 0.094930 O\n0.075903 0.559713 0.596545 O\n0.938729 0.380053 0.286268 O\n0.053801 0.605896 0.788119 O\n0.429954 0.987135 0.290144 O\n0.568419 0.014920 0.792839 O\n0.238630 0.191807 0.376600 O\n0.765835 0.814888 0.882454 O\n0.108179 0.775524 0.409626 O\n0.887594 0.232160 0.920287 O\n0.520875 0.913556 0.522679 O\n0.466211 0.088272 0.043869 O\n0.797333 0.863107 0.644821 O\n0.233765 0.183679 0.173721 O\n0.960912 0.120862 0.516991 O\n0.035955 0.876362 0.040601 O\n0.768776 0.925250 0.364303 O\n0.237512 0.085718 0.859853 O\n0.391866 0.601583 0.339198 O\n0.614605 0.411141 0.839016 O\n0.727360 0.642314 0.229486 O\n0.254892 0.326211 0.717184 O\n",
"nsites": 43,
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"elements": [
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"Mg",
"Mo",
"I",
"O"
],
"chemical_system": "I-Mg-Mo-O-Sm",
"density": 4.903387142594179,
"density_atomic": 0.06310460730031592,
"volume": 681.4082495650794,
"volume_molar": 9.543107892804922,
"formula_full": "Sm2 Mg1 Mo2 I8 O30",
"formula_reduced": "Sm2MgMo2(I4O15)2",
"formula_anonymous": "AB2C2D8E30",
"energy": -257.12778755,
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"updated_at": "2021-11-28T01:36:05.777000Z",
"spacegroup": 1
},
{
"id": "mp-1002574",
"created_at": "2022-09-04T14:39:36.222948Z",
"structure_string": "K4 Mn4 O8\n1.0\n5.813679 0.000229 -0.000006\n-2.907089 -6.682739 0.001130\n0.000002 -0.000036 -6.539878\nK Mn O\n4 4 8\ndirect\n0.499995 0.499985 0.000113 K\n0.999995 0.499985 0.000113 K\n0.999985 0.999975 0.499881 K\n0.499985 0.999975 0.499881 K\n0.499995 0.499985 0.500141 Mn\n0.499995 0.000002 0.999869 Mn\n0.999997 0.499987 0.500142 Mn\n0.999993 0.999998 0.999869 Mn\n0.193869 0.387746 0.341963 O\n0.693878 0.387746 0.341963 O\n0.693880 0.887753 0.158004 O\n0.193871 0.887752 0.158005 O\n0.806157 0.612304 0.658261 O\n0.306148 0.612303 0.658261 O\n0.306146 0.112299 0.841766 O\n0.806154 0.112300 0.841766 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 3.2948299144506237,
"density_atomic": 0.06297268760054937,
"volume": 254.0784046171219,
"volume_molar": 9.563099479253387,
"formula_full": "K4 Mn4 O8",
"formula_reduced": "KMnO2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:38.004000Z",
"spacegroup": 58
},
{
"id": "mp-753481",
"created_at": "2022-09-04T14:43:11.672931Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n-0.000001 5.559958 0.000000\n0.000014 -0.000001 7.930272\n5.789551 -0.000001 0.000011\nLi Ni P O\n4 4 4 16\ndirect\n0.000005 0.999995 0.000000 Li\n0.499995 0.500005 0.500000 Li\n0.499995 0.999995 0.000000 Li\n0.000005 0.500005 0.500000 Li\n0.250000 0.750000 0.750000 Ni\n0.250000 0.750000 0.250000 Ni\n0.750000 0.250000 0.250000 Ni\n0.750000 0.250000 0.750000 Ni\n0.250000 0.120300 0.500000 P\n0.750000 0.620324 0.000001 P\n0.250000 0.379699 0.999999 P\n0.750000 0.879677 0.499999 P\n0.249999 0.011619 0.276998 O\n0.749999 0.511633 0.776981 O\n0.250001 0.488381 0.777000 O\n0.750000 0.988366 0.276983 O\n0.250000 0.011620 0.723002 O\n0.750000 0.511633 0.223016 O\n0.250001 0.488382 0.223003 O\n0.750001 0.988366 0.723020 O\n0.020853 0.239404 0.499999 O\n0.520842 0.739396 0.000000 O\n0.479147 0.239404 0.499999 O\n0.979157 0.739397 0.999998 O\n0.020853 0.260594 0.000001 O\n0.520843 0.760604 0.500002 O\n0.479147 0.260595 0.000002 O\n0.979158 0.760605 0.499999 O\n",
"nsites": 28,
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"elements": [
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"P",
"O"
],
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"density": 4.178936122417365,
"density_atomic": 0.10968659452865703,
"volume": 255.2727625497083,
"volume_molar": 5.4903161009585695,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -195.58908406,
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{
"id": "mp-28643",
"created_at": "2022-09-04T14:41:51.935791Z",
"structure_string": "H36 C4 N36\n1.0\n7.833202 0.000000 0.000000\n0.000000 6.827538 0.000000\n0.000000 1.347482 13.192544\nH C N\n36 4 36\ndirect\n0.698549 0.108506 0.391652 H\n0.443266 0.288055 0.849491 H\n0.943266 0.711945 0.650509 H\n0.556734 0.711945 0.150509 H\n0.198549 0.891494 0.108348 H\n0.301451 0.891494 0.608348 H\n0.801451 0.108506 0.891652 H\n0.699100 0.353879 0.380715 H\n0.199100 0.646121 0.119285 H\n0.300900 0.646121 0.619285 H\n0.800900 0.353879 0.880715 H\n0.770418 0.191557 0.557264 H\n0.270418 0.808443 0.942736 H\n0.229582 0.808443 0.442736 H\n0.729582 0.191557 0.057264 H\n0.014605 0.131686 0.732198 H\n0.514605 0.868314 0.767802 H\n0.985395 0.868314 0.267802 H\n0.485395 0.131686 0.232198 H\n0.056734 0.288055 0.349491 H\n0.481739 0.625901 0.786413 H\n0.018261 0.625901 0.286413 H\n0.518261 0.374099 0.213587 H\n0.206396 0.300764 0.598765 H\n0.706396 0.699236 0.901235 H\n0.793604 0.699236 0.401235 H\n0.293604 0.300764 0.098765 H\n0.350251 0.197046 0.410540 H\n0.850251 0.802954 0.089460 H\n0.649749 0.802954 0.589460 H\n0.149749 0.197046 0.910540 H\n0.324833 0.440008 0.390026 H\n0.824833 0.559992 0.109974 H\n0.675167 0.559992 0.609974 H\n0.175167 0.440008 0.890026 H\n0.981739 0.374099 0.713587 H\n0.011086 0.256748 0.502868 C\n0.511086 0.743252 0.997132 C\n0.988914 0.743252 0.497132 C\n0.488914 0.256748 0.002868 C\n0.549961 0.078742 0.636444 N\n0.450039 0.921258 0.363556 N\n0.950039 0.078742 0.136444 N\n0.492956 0.225508 0.663494 N\n0.992956 0.774492 0.836506 N\n0.507044 0.774492 0.336506 N\n0.007044 0.225508 0.163494 N\n0.434008 0.372347 0.690497 N\n0.934008 0.627653 0.809503 N\n0.565992 0.627653 0.309503 N\n0.065992 0.372347 0.190497 N\n0.773869 0.230438 0.395294 N\n0.273869 0.769562 0.104706 N\n0.226131 0.769562 0.604706 N\n0.726131 0.230438 0.895294 N\n0.843046 0.226455 0.493188 N\n0.343046 0.773545 0.006812 N\n0.156954 0.773545 0.506812 N\n0.656954 0.226455 0.993188 N\n0.974452 0.244754 0.680463 N\n0.474452 0.755246 0.819537 N\n0.025548 0.755246 0.319537 N\n0.525548 0.244754 0.180463 N\n0.081694 0.255624 0.595346 N\n0.581694 0.744376 0.904654 N\n0.918306 0.744376 0.404654 N\n0.418306 0.255624 0.095346 N\n0.286047 0.315683 0.433643 N\n0.786047 0.684317 0.066357 N\n0.713953 0.684317 0.566357 N\n0.213953 0.315683 0.933643 N\n0.110267 0.288499 0.420313 N\n0.610267 0.711501 0.079687 N\n0.889733 0.711501 0.579687 N\n0.389733 0.288499 0.920313 N\n0.049961 0.921258 0.863556 N\n",
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"volume": 705.556835033058,
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"formula_full": "H36 C4 N36",
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"updated_at": "2021-11-28T01:35:32.758000Z",
"spacegroup": 14
},
{
"id": "mp-27510",
"created_at": "2022-09-04T14:40:22.797934Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n-1.420334 4.940862 -2.696655\n5.151773 0.010973 3.564004\n5.140939 -0.003445 -2.696688\nMg Mn O\n2 4 8\ndirect\n0.625000 0.750000 0.625000 Mg\n0.375000 0.250000 0.375000 Mg\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500001 0.000001 0.000000 Mn\n0.777354 0.507691 0.246248 O\n0.246248 0.992308 0.777355 O\n0.246057 0.992308 0.230337 O\n0.222646 0.492308 0.753752 O\n0.769663 0.492308 0.753943 O\n0.753752 0.007691 0.222646 O\n0.230337 0.507691 0.246058 O\n0.753943 0.007691 0.769663 O\n",
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"volume": 159.3946963912261,
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"formula_full": "Mg2 Mn4 O8",
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"spacegroup": 141
},
{
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{
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