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{
"id": "mp-23626",
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"structure_string": "Rb4 Li8 I12 O36\n1.0\n11.410129 0.000000 0.000000\n0.000000 8.420242 0.000000\n0.000000 4.107235 10.686667\nRb Li I O\n4 8 12 36\ndirect\n0.455606 0.711571 0.338657 Rb\n0.955606 0.288429 0.161343 Rb\n0.544394 0.288429 0.661343 Rb\n0.044394 0.711571 0.838657 Rb\n0.215915 0.626450 0.139553 Li\n0.715915 0.373550 0.360447 Li\n0.784085 0.373550 0.860447 Li\n0.284085 0.626450 0.639553 Li\n0.210735 0.016410 0.152647 Li\n0.710735 0.983590 0.347353 Li\n0.789265 0.983590 0.847353 Li\n0.289265 0.016410 0.652647 Li\n0.131992 0.916464 0.438308 I\n0.631992 0.083536 0.061692 I\n0.868008 0.083536 0.561692 I\n0.368008 0.916464 0.938308 I\n0.182116 0.409370 0.453998 I\n0.682116 0.590630 0.046002 I\n0.817884 0.590630 0.546002 I\n0.317884 0.409370 0.953998 I\n0.447364 0.226519 0.320017 I\n0.947364 0.773481 0.179983 I\n0.552636 0.773481 0.679983 I\n0.052636 0.226519 0.820017 I\n0.079545 0.132570 0.416647 O\n0.579545 0.867430 0.083353 O\n0.920455 0.867430 0.583353 O\n0.420455 0.132570 0.916647 O\n0.795094 0.140279 0.408733 O\n0.295094 0.859721 0.091267 O\n0.257173 0.974076 0.330704 O\n0.204906 0.859721 0.591267 O\n0.458341 0.955103 0.669992 O\n0.958341 0.044897 0.830008 O\n0.541659 0.044897 0.330008 O\n0.041659 0.955103 0.169992 O\n0.456081 0.650081 0.617033 O\n0.956081 0.349919 0.882967 O\n0.543919 0.349919 0.382967 O\n0.043919 0.650081 0.117033 O\n0.536921 0.651756 0.847574 O\n0.036921 0.348244 0.652426 O\n0.463079 0.348244 0.152426 O\n0.963079 0.651756 0.347574 O\n0.288220 0.258808 0.552618 O\n0.788220 0.741192 0.947382 O\n0.711780 0.741192 0.447382 O\n0.211780 0.258808 0.052618 O\n0.238314 0.464759 0.804352 O\n0.738314 0.535241 0.695648 O\n0.761686 0.535241 0.195648 O\n0.261686 0.464759 0.304352 O\n0.275746 0.598497 0.988229 O\n0.775746 0.401503 0.511771 O\n0.724254 0.401503 0.011771 O\n0.224254 0.598497 0.488229 O\n0.242827 0.974076 0.830704 O\n0.742827 0.025924 0.669296 O\n0.757173 0.025924 0.169296 O\n0.704906 0.140279 0.908733 O\n",
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"formula_full": "Rb4 Li8 I12 O36",
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"updated_at": "2021-11-28T01:36:21.559000Z",
"spacegroup": 14
},
{
"id": "mp-989583",
"created_at": "2022-09-04T14:42:10.792891Z",
"structure_string": "Rb2 Li1 In1 Cl6\n1.0\n0.000000 5.158612 5.158612\n5.158612 0.000000 5.158612\n5.158612 5.158612 0.000000\nRb Li In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 In\n0.752981 0.247019 0.247019 Cl\n0.247019 0.247019 0.752981 Cl\n0.247019 0.752981 0.752981 Cl\n0.247019 0.752981 0.247019 Cl\n0.752981 0.247019 0.752981 Cl\n0.752981 0.752981 0.247019 Cl\n",
"nsites": 10,
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"elements": [
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],
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"volume": 274.5545136436541,
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"formula_full": "Rb2 Li1 In1 Cl6",
"formula_reduced": "Rb2LiInCl6",
"formula_anonymous": "ABC2D6",
"energy": -37.52420959,
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"updated_at": "2021-11-28T01:35:42.170000Z",
"spacegroup": 225
},
{
"id": "mp-1113733",
"created_at": "2022-09-04T14:43:17.365113Z",
"structure_string": "Rb2 Li1 In1 F6\n1.0\n0.000000 4.284552 4.284552\n4.284552 0.000000 4.284552\n4.284552 4.284552 0.000000\nRb Li In F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 In\n0.247153 0.247153 0.752847 F\n0.247153 0.752847 0.752847 F\n0.752847 0.752847 0.247153 F\n0.247153 0.752847 0.247153 F\n0.752847 0.247153 0.752847 F\n0.752847 0.247153 0.247153 F\n",
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"elements": [
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"formula_full": "Rb2 Li1 In1 F6",
"formula_reduced": "Rb2LiInF6",
"formula_anonymous": "ABC2D6",
"energy": -48.25176061,
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"updated_at": "2021-11-28T01:36:08.992000Z",
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},
{
"id": "mp-1113710",
"created_at": "2022-09-04T14:48:13.616935Z",
"structure_string": "Rb2 Li1 Ir1 F6\n1.0\n0.000000 4.210249 4.210249\n4.210249 0.000000 4.210249\n4.210249 4.210249 0.000000\nRb Li Ir F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ir\n0.243563 0.243563 0.756437 F\n0.243563 0.756437 0.756437 F\n0.756437 0.756437 0.243563 F\n0.243563 0.756437 0.243563 F\n0.756437 0.243563 0.756437 F\n0.756437 0.243563 0.243563 F\n",
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"elements": [
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],
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"density": 5.3853818634783845,
"density_atomic": 0.06699565850783941,
"volume": 149.26340337157615,
"volume_molar": 8.988852254202902,
"formula_full": "Rb2 Li1 Ir1 F6",
"formula_reduced": "Rb2LiIrF6",
"formula_anonymous": "ABC2D6",
"energy": -49.78902513999999,
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"updated_at": "2021-11-28T01:38:34.072000Z",
"spacegroup": 225
},
{
"id": "mp-1113975",
"created_at": "2022-09-04T14:42:43.829206Z",
"structure_string": "Rb2 Li1 La1 Cl6\n1.0\n0.000000 5.364813 5.364813\n5.364813 0.000000 5.364813\n5.364813 5.364813 0.000000\nRb Li La Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 La\n0.742098 0.257902 0.257902 Cl\n0.257902 0.257902 0.742098 Cl\n0.257902 0.742098 0.742098 Cl\n0.257902 0.742098 0.257902 Cl\n0.742098 0.257902 0.742098 Cl\n0.742098 0.742098 0.257902 Cl\n",
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"elements": [
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],
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"density": 2.847222180474001,
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"volume": 308.811710597189,
"volume_molar": 18.59707589552656,
"formula_full": "Rb2 Li1 La1 Cl6",
"formula_reduced": "Rb2LiLaCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.60569422,
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},
{
"id": "mp-1113976",
"created_at": "2022-09-04T14:43:37.996232Z",
"structure_string": "Rb2 Li1 Lu1 Cl6\n1.0\n0.000000 5.189431 5.189431\n5.189431 0.000000 5.189431\n5.189431 5.189431 0.000000\nRb Li Lu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Lu\n0.751266 0.248734 0.248734 Cl\n0.248734 0.248734 0.751266 Cl\n0.248734 0.751266 0.751266 Cl\n0.248734 0.751266 0.248734 Cl\n0.751266 0.248734 0.751266 Cl\n0.751266 0.751266 0.248734 Cl\n",
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"elements": [
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],
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"density": 3.3600039716508183,
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"volume": 279.5047682361491,
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"formula_full": "Rb2 Li1 Lu1 Cl6",
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{
"id": "mp-1040161",
"created_at": "2022-09-04T14:42:51.457230Z",
"structure_string": "Rb1 Li1 Mg30 O31\n1.0\n8.556477 0.000000 0.000000\n0.000000 8.613820 0.000000\n0.000000 0.000000 8.691571\nRb Li Mg O\n1 1 30 31\ndirect\n0.500000 0.007573 0.000000 Rb\n0.000000 0.026030 0.000000 Li\n0.000000 0.005627 0.500000 Mg\n0.500000 0.002041 0.500000 Mg\n0.000000 0.481205 0.000000 Mg\n0.500000 0.502141 0.000000 Mg\n0.000000 0.497225 0.500000 Mg\n0.500000 0.498709 0.500000 Mg\n0.242905 0.997403 0.249893 Mg\n0.757095 0.997403 0.249893 Mg\n0.242905 0.997403 0.750107 Mg\n0.757095 0.997403 0.750107 Mg\n0.248905 0.500878 0.249679 Mg\n0.751095 0.500878 0.249679 Mg\n0.248905 0.500878 0.750321 Mg\n0.751095 0.500878 0.750321 Mg\n0.267612 0.750838 0.000000 Mg\n0.732388 0.750838 0.000000 Mg\n0.252776 0.750642 0.500000 Mg\n0.747224 0.750642 0.500000 Mg\n0.245257 0.248938 0.000000 Mg\n0.754743 0.248938 0.000000 Mg\n0.250543 0.248381 0.500000 Mg\n0.749457 0.248381 0.500000 Mg\n0.000000 0.755549 0.271377 Mg\n0.500000 0.749141 0.256890 Mg\n0.000000 0.755549 0.728623 Mg\n0.500000 0.749141 0.743110 Mg\n0.000000 0.243494 0.248908 Mg\n0.500000 0.252832 0.253055 Mg\n0.000000 0.243494 0.751092 Mg\n0.500000 0.252832 0.746945 Mg\n0.500000 0.723717 0.000000 O\n0.000000 0.744693 0.500000 O\n0.500000 0.742708 0.500000 O\n0.000000 0.254037 0.000000 O\n0.500000 0.283034 0.000000 O\n0.000000 0.255013 0.500000 O\n0.500000 0.255845 0.500000 O\n0.245630 0.748448 0.247940 O\n0.754370 0.748448 0.247940 O\n0.245630 0.748448 0.752060 O\n0.754370 0.748448 0.752060 O\n0.249253 0.249547 0.246164 O\n0.750747 0.249547 0.246164 O\n0.249253 0.249547 0.753836 O\n0.750747 0.249547 0.753836 O\n0.211852 0.980226 0.000000 O\n0.788148 0.980226 0.000000 O\n0.245902 0.999295 0.500000 O\n0.754098 0.999295 0.500000 O\n0.237138 0.510182 0.000000 O\n0.762862 0.510182 0.000000 O\n0.247311 0.499567 0.500000 O\n0.752689 0.499567 0.500000 O\n0.000000 0.997928 0.265408 O\n0.500000 0.996666 0.278176 O\n0.000000 0.997928 0.734592 O\n0.500000 0.996666 0.721824 O\n0.000000 0.507080 0.245135 O\n0.500000 0.501888 0.254555 O\n0.000000 0.507080 0.754865 O\n0.500000 0.501888 0.745445 O\n",
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"elements": [
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],
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"volume": 640.6031379782073,
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"formula_full": "Rb1 Li1 Mg30 O31",
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"energy": -385.46517471,
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"spacegroup": 25
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{
"id": "mp-1040122",
"created_at": "2022-09-04T14:47:10.059596Z",
"structure_string": "Rb1 Li1 Mg30 O31\n1.0\n8.644601 0.000000 0.000000\n0.000000 8.644601 0.000000\n0.000000 0.000000 8.608715\nRb Li Mg O\n1 1 30 31\ndirect\n0.500000 0.500000 0.997584 Rb\n0.000000 0.000000 0.976654 Li\n0.500000 0.000000 0.995132 Mg\n0.000000 0.500000 0.995132 Mg\n0.000000 0.000000 0.521205 Mg\n0.500000 0.000000 0.502558 Mg\n0.000000 0.500000 0.502558 Mg\n0.500000 0.500000 0.499855 Mg\n0.243518 0.243518 0.000972 Mg\n0.756482 0.243518 0.000972 Mg\n0.243518 0.756482 0.000972 Mg\n0.756482 0.756482 0.000972 Mg\n0.249094 0.249094 0.499636 Mg\n0.750906 0.249094 0.499636 Mg\n0.249094 0.750906 0.499636 Mg\n0.750906 0.750906 0.499636 Mg\n0.271586 0.000000 0.245871 Mg\n0.728414 0.000000 0.245871 Mg\n0.250066 0.500000 0.251317 Mg\n0.749934 0.500000 0.251317 Mg\n0.248260 0.000000 0.756761 Mg\n0.751740 0.000000 0.756761 Mg\n0.248046 0.500000 0.748028 Mg\n0.751954 0.500000 0.748028 Mg\n0.000000 0.271586 0.245871 Mg\n0.500000 0.250066 0.251317 Mg\n0.000000 0.728414 0.245871 Mg\n0.500000 0.749934 0.251317 Mg\n0.000000 0.248260 0.756761 Mg\n0.500000 0.248046 0.748028 Mg\n0.000000 0.751740 0.756761 Mg\n0.500000 0.751954 0.748028 Mg\n0.500000 0.000000 0.258443 O\n0.000000 0.500000 0.258443 O\n0.500000 0.500000 0.278223 O\n0.000000 0.000000 0.749121 O\n0.500000 0.000000 0.743543 O\n0.000000 0.500000 0.743543 O\n0.500000 0.500000 0.720048 O\n0.245088 0.245088 0.250461 O\n0.754912 0.245088 0.250461 O\n0.245088 0.754912 0.250461 O\n0.754912 0.754912 0.250461 O\n0.248551 0.248551 0.749792 O\n0.751449 0.248551 0.749792 O\n0.248551 0.751449 0.749792 O\n0.751449 0.751449 0.749792 O\n0.246550 0.000000 0.005801 O\n0.753450 0.000000 0.005801 O\n0.220904 0.500000 0.002716 O\n0.779096 0.500000 0.002716 O\n0.241686 0.000000 0.492101 O\n0.758314 0.000000 0.492101 O\n0.243069 0.500000 0.498533 O\n0.756931 0.500000 0.498533 O\n0.000000 0.246550 0.005801 O\n0.500000 0.220904 0.002716 O\n0.000000 0.753450 0.005801 O\n0.500000 0.779096 0.002716 O\n0.000000 0.241686 0.492101 O\n0.500000 0.243069 0.498533 O\n0.000000 0.758314 0.492101 O\n0.500000 0.756931 0.498533 O\n",
"nsites": 63,
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"elements": [
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],
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},
{
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