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{
"id": "mp-1147619",
"created_at": "2022-09-04T14:46:58.408552Z",
"structure_string": "Li6 Y2 Br12\n1.0\n5.992969 3.494484 0.000000\n-5.992969 3.494484 0.000000\n0.000000 2.250781 13.210882\nLi Y Br\n6 2 12\ndirect\n0.679407 0.839768 0.999457 Li\n0.092420 0.907580 0.750000 Li\n0.160232 0.320593 0.500543 Li\n0.839768 0.679407 0.499457 Li\n0.907580 0.092420 0.250000 Li\n0.320593 0.160232 0.000543 Li\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.365840 0.877924 0.880868 Br\n0.715232 0.555516 0.879005 Br\n0.040104 0.200573 0.881231 Br\n0.799427 0.959896 0.618769 Br\n0.444484 0.284768 0.620995 Br\n0.122076 0.634160 0.619132 Br\n0.877924 0.365840 0.380868 Br\n0.200573 0.040104 0.381231 Br\n0.555516 0.715232 0.379005 Br\n0.959896 0.799427 0.118769 Br\n0.284768 0.444484 0.120995 Br\n0.634160 0.122076 0.119132 Br\n",
"nsites": 20,
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"elements": [
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"volume": 553.3334140344296,
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"spacegroup": 15
},
{
"id": "mp-1176983",
"created_at": "2022-09-04T14:46:58.409382Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.591489 0.000000 0.000000\n-0.095094 8.778950 0.000000\n-0.213644 -0.056502 12.045675\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.065215 0.486994 0.347481 Li\n0.079214 0.913434 0.690426 Li\n0.180808 0.220336 0.178189 Li\n0.320107 0.721998 0.322402 Li\n0.419828 0.412878 0.809364 Li\n0.434951 0.989172 0.153695 Li\n0.565109 0.014183 0.846646 Li\n0.580517 0.585954 0.191301 Li\n0.680075 0.278987 0.678058 Li\n0.820198 0.780103 0.821981 Li\n0.920782 0.085949 0.309802 Li\n0.934697 0.513082 0.652590 Li\n0.252982 0.035336 0.391428 Mn\n0.752275 0.027434 0.107353 Mn\n0.243340 0.973141 0.895656 V\n0.245248 0.534529 0.108734 V\n0.254464 0.471844 0.605174 V\n0.744742 0.965861 0.608249 V\n0.745390 0.528042 0.395006 V\n0.755411 0.464490 0.890662 V\n0.040423 0.751132 0.490810 P\n0.113685 0.617304 0.847521 P\n0.116854 0.887425 0.147952 P\n0.384963 0.116798 0.650812 P\n0.385682 0.389135 0.353154 P\n0.458628 0.252404 0.009612 P\n0.541843 0.750287 0.989431 P\n0.614796 0.610297 0.647195 P\n0.613520 0.881297 0.347290 P\n0.884813 0.110467 0.853090 P\n0.885478 0.380928 0.151588 P\n0.957978 0.249995 0.509570 P\n0.052122 0.110428 0.897461 O\n0.046384 0.129050 0.445181 O\n0.054547 0.335306 0.600392 O\n0.057496 0.420153 0.189534 O\n0.097953 0.639337 0.582096 O\n0.124136 0.793701 0.830191 O\n0.139085 0.579288 0.970002 O\n0.130367 0.006225 0.248248 O\n0.175096 0.730042 0.188270 O\n0.186570 0.821883 0.434707 O\n0.229512 0.528746 0.775348 O\n0.237649 0.950142 0.063053 O\n0.265325 0.449104 0.438542 O\n0.269402 0.028018 0.723523 O\n0.312954 0.324771 0.064506 O\n0.327493 0.230305 0.311993 O\n0.362161 0.079840 0.526961 O\n0.372287 0.505816 0.254343 O\n0.375721 0.293191 0.669117 O\n0.401166 0.140019 0.916993 O\n0.445901 0.834992 0.900315 O\n0.444319 0.917904 0.307723 O\n0.447484 0.609569 0.602935 O\n0.450379 0.631054 0.055844 O\n0.550169 0.373476 0.945346 O\n0.552850 0.390613 0.397563 O\n0.556869 0.078106 0.687173 O\n0.550332 0.170151 0.101844 O\n0.601257 0.862669 0.083568 O\n0.624923 0.704644 0.330807 O\n0.627770 0.493299 0.745798 O\n0.637462 0.920307 0.470253 O\n0.672413 0.769392 0.687572 O\n0.685138 0.677787 0.933888 O\n0.732060 0.972061 0.277787 O\n0.735179 0.550323 0.561935 O\n0.762720 0.049161 0.936813 O\n0.770263 0.469467 0.224142 O\n0.813317 0.178633 0.567066 O\n0.829180 0.269205 0.812741 O\n0.872744 0.994033 0.752988 O\n0.860882 0.420432 0.029840 O\n0.877464 0.202881 0.167505 O\n0.900555 0.361874 0.418222 O\n0.941494 0.578233 0.810591 O\n0.944700 0.665350 0.399539 O\n0.949496 0.871552 0.554796 O\n0.951238 0.886253 0.102731 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
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"V",
"P",
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],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.994651894800116,
"density_atomic": 0.08805374500283415,
"volume": 908.5360310049854,
"volume_molar": 6.839164830304683,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -612.68863265,
"energy_per_atom": -7.658607908125001,
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"energy_uncorrected": -566.17663265,
"band_gap": 0.5801999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.243000Z",
"spacegroup": 1
},
{
"id": "mp-669713",
"created_at": "2022-09-04T14:46:58.420313Z",
"structure_string": "Gd4 Ni14\n1.0\n4.846220 -0.000331 11.356399\n2.321557 4.253965 11.356399\n-0.000557 -0.000331 12.347212\nGd Ni\n4 14\ndirect\n0.949114 0.949114 0.949114 Gd\n0.147271 0.147271 0.147271 Gd\n0.050886 0.050886 0.050886 Gd\n0.852729 0.852729 0.852729 Gd\n0.721563 0.721563 0.721563 Ni\n0.387897 0.387897 0.387897 Ni\n0.109725 0.609742 0.609742 Ni\n0.609742 0.109725 0.609742 Ni\n0.390258 0.390258 0.890275 Ni\n0.612103 0.612103 0.612103 Ni\n0.500000 0.000000 0.500000 Ni\n0.890275 0.390258 0.390258 Ni\n0.500000 0.500000 0.500000 Ni\n0.390258 0.890275 0.390258 Ni\n0.278437 0.278437 0.278437 Ni\n0.609742 0.609742 0.109725 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
"nsites": 18,
"nelements": 2,
"elements": [
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"Ni"
],
"chemical_system": "Gd-Ni",
"density": 9.46203945182014,
"density_atomic": 0.0707014426996911,
"volume": 254.59169307840224,
"volume_molar": 8.517705622471421,
"formula_full": "Gd4 Ni14",
"formula_reduced": "Gd2Ni7",
"formula_anonymous": "A2B7",
"energy": -143.88382354,
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"updated_at": "2021-11-28T01:37:49.677000Z",
"spacegroup": 166
},
{
"id": "mp-1096038",
"created_at": "2022-09-04T14:46:58.421046Z",
"structure_string": "Li1 La2 Hg1\n1.0\n-5.915391 6.197638 8.378822\n5.915391 -6.197638 8.378822\n5.915391 6.197638 -8.378822\nLi La Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.745184 0.000000 0.745184 La\n0.254816 0.000000 0.254816 La\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Hg-La-Li",
"density": 0.6559100744797296,
"density_atomic": 0.0032554225961053725,
"volume": 1228.719123835229,
"volume_molar": 184.9879879559905,
"formula_full": "Li1 La2 Hg1",
"formula_reduced": "LiLa2Hg",
"formula_anonymous": "ABC2",
"energy": -4.2531831,
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"updated_at": "2021-11-28T01:37:46.361000Z",
"spacegroup": 71
},
{
"id": "mp-1207639",
"created_at": "2022-09-04T14:46:58.422049Z",
"structure_string": "Yb5 Co19 P12\n1.0\n5.974590 -10.348294 0.000000\n5.974590 10.348294 0.000000\n0.000000 0.000000 3.644854\nYb Co P\n5 19 12\ndirect\n0.666667 0.333333 0.500000 Yb\n0.333333 0.666667 0.500000 Yb\n0.184558 0.184558 0.000000 Yb\n0.815442 0.000000 0.000000 Yb\n0.000000 0.815442 0.000000 Yb\n0.820698 0.198491 0.500000 Co\n0.801509 0.622207 0.500000 Co\n0.377793 0.179302 0.500000 Co\n0.198491 0.820698 0.500000 Co\n0.622207 0.801509 0.500000 Co\n0.179302 0.377793 0.500000 Co\n0.552419 0.552419 0.500000 Co\n0.447581 0.000000 0.500000 Co\n0.000000 0.447581 0.500000 Co\n0.642606 0.125310 0.000000 Co\n0.874690 0.517296 0.000000 Co\n0.482704 0.357394 0.000000 Co\n0.125310 0.642606 0.000000 Co\n0.517296 0.874690 0.000000 Co\n0.357394 0.482704 0.000000 Co\n0.715137 0.715137 0.000000 Co\n0.284863 0.000000 0.000000 Co\n0.000000 0.284863 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.368706 0.368706 0.500000 P\n0.631294 0.000000 0.500000 P\n0.000000 0.631294 0.500000 P\n0.834636 0.315082 0.000000 P\n0.684918 0.519554 0.000000 P\n0.480446 0.165364 0.000000 P\n0.315082 0.834636 0.000000 P\n0.519554 0.684918 0.000000 P\n0.165364 0.480446 0.000000 P\n0.818167 0.818167 0.500000 P\n0.181833 0.000000 0.500000 P\n0.000000 0.181833 0.500000 P\n",
"nsites": 36,
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"elements": [
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"chemical_system": "Co-P-Yb",
"density": 8.682621970733202,
"density_atomic": 0.0798758517091246,
"volume": 450.6994195329193,
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"formula_full": "Yb5 Co19 P12",
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"energy": -237.30913277,
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"spacegroup": 189
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{
"id": "mp-1214286",
"created_at": "2022-09-04T14:46:58.422643Z",
"structure_string": "Ca5 Si6 W5 O17\n1.0\n6.914493 -0.007415 1.351139\n2.870571 6.216403 0.143156\n0.006801 0.026092 11.986418\nCa Si W O\n5 6 5 17\ndirect\n0.631965 0.082880 0.957029 Ca\n0.180651 0.056468 0.798438 Ca\n0.681247 0.574915 0.827701 Ca\n0.134029 0.605962 0.999971 Ca\n0.312668 0.242926 0.510873 Ca\n0.259887 0.516503 0.717808 Si\n0.684815 0.090151 0.706496 Si\n0.119448 0.860901 0.538734 Si\n0.639664 0.570380 0.081439 Si\n0.221411 0.806726 0.253583 Si\n0.060880 0.145893 0.070943 Si\n0.687842 0.833847 0.381493 W\n0.822282 0.525518 0.560414 W\n0.525734 0.157280 0.219045 W\n0.072233 0.424372 0.306928 W\n0.716401 0.304876 0.383801 W\n0.218695 0.997687 0.594902 O\n0.476150 0.286855 0.664806 O\n0.173381 0.838026 0.395622 O\n0.857055 0.958260 0.588695 O\n0.124846 0.657955 0.202196 O\n0.520460 0.474553 0.008118 O\n0.211730 0.615066 0.589695 O\n0.584756 0.940963 0.782073 O\n0.481136 0.701951 0.202858 O\n0.124151 0.038494 0.193586 O\n0.846398 0.372190 0.119677 O\n0.243165 0.213787 0.999086 O\n0.307036 0.663841 0.801922 O\n0.790601 0.189285 0.786250 O\n0.736776 0.717669 0.001702 O\n0.074636 0.441695 0.775647 O\n0.005470 0.993125 0.992667 O\n",
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"volume": 515.4888771486842,
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"formula_full": "Ca5 Si6 W5 O17",
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"formula_anonymous": "A5B5C6D17",
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"updated_at": "2021-11-28T01:37:50.122000Z",
"spacegroup": 1
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{
"id": "mp-1066497",
"created_at": "2022-09-04T14:46:58.427673Z",
"structure_string": "Fe2 Se2\n1.0\n2.206088 -2.707994 0.000000\n2.206088 2.707994 0.000000\n0.000000 0.000000 7.140479\nFe Se\n2 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.750000 0.250000 0.743548 Se\n0.250000 0.750000 0.256452 Se\n",
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"formula_full": "Fe2 Se2",
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"updated_at": "2021-11-28T01:37:44.156000Z",
"spacegroup": 67
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{
"id": "mp-1521761",
"created_at": "2022-09-04T14:46:58.434391Z",
"structure_string": "Sr2 Ca1 Mn1 O6\n1.0\n-0.000000 -4.115603 -4.115603\n4.115603 -0.000000 -4.115603\n4.115603 -4.115603 0.000000\nSr Ca Mn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Mn\n0.729438 0.270562 0.270562 O\n0.270562 0.729438 0.729438 O\n0.729438 0.270562 0.729438 O\n0.270562 0.729438 0.270562 O\n0.729438 0.729438 0.270562 O\n0.270562 0.270562 0.729438 O\n",
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"formula_full": "Sr2 Ca1 Mn1 O6",
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{
"id": "mp-775190",
"created_at": "2022-09-04T14:46:58.436565Z",
"structure_string": "Li2 V3 Cu1 O8\n1.0\n5.136525 -2.942701 0.000000\n5.136525 2.942701 0.000000\n3.450660 0.000000 4.810023\nLi V Cu O\n2 3 1 8\ndirect\n0.878253 0.878253 0.878253 Li\n0.500097 0.500097 0.500097 Li\n0.501166 0.501166 0.994920 V\n0.994920 0.501166 0.501166 V\n0.501166 0.994920 0.501166 V\n0.122882 0.122882 0.122882 Cu\n0.740353 0.740353 0.740353 O\n0.751234 0.289568 0.751234 O\n0.289568 0.751234 0.751234 O\n0.751234 0.751234 0.289568 O\n0.250071 0.250071 0.710556 O\n0.710556 0.250071 0.250071 O\n0.250071 0.710556 0.250071 O\n0.258426 0.258426 0.258426 O\n",
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"formula_full": "Li2 V3 Cu1 O8",
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{
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{
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{
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}