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{
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{
"id": "mp-1040161",
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{
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"structure_string": "Rb1 Li1 Mg6 O7\n1.0\n8.138383 0.000000 0.000000\n-0.000000 4.607344 0.000000\n0.000000 0.000000 4.607344\nRb Li Mg O\n1 1 6 7\ndirect\n0.427015 0.000000 -0.000000 Rb\n0.976670 0.000000 0.000000 Li\n0.004119 0.500000 0.500000 Mg\n0.514529 0.500000 0.500000 Mg\n0.252595 0.000000 0.500000 Mg\n0.754926 -0.000000 0.500000 Mg\n0.252595 0.500000 0.000000 Mg\n0.754926 0.500000 -0.000000 Mg\n0.754522 0.000000 0.000000 O\n0.259295 0.500000 0.500000 O\n0.759379 0.500000 0.500000 O\n0.018683 0.000000 0.500000 O\n0.501031 0.000000 0.500000 O\n0.018683 0.500000 -0.000000 O\n0.501031 0.500000 -0.000000 O\n",
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{
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"structure_string": "Rb1 Li1 Mg6 O7\n1.0\n4.155753 0.000000 0.000000\n0.000000 4.155753 0.000000\n0.000000 0.000000 11.407301\nRb Li Mg O\n1 1 6 7\ndirect\n0.000000 0.000000 0.546124 Rb\n0.000000 0.000000 0.030345 Li\n0.500000 0.500000 0.007052 Mg\n0.500000 0.500000 0.402353 Mg\n0.000000 0.500000 0.211596 Mg\n0.000000 0.500000 0.837955 Mg\n0.500000 0.000000 0.211596 Mg\n0.500000 0.000000 0.837955 Mg\n0.000000 0.000000 0.200817 O\n0.000000 0.000000 0.804867 O\n0.500000 0.500000 0.828277 O\n0.000000 0.500000 0.026172 O\n0.000000 0.500000 0.389359 O\n0.500000 0.000000 0.026172 O\n0.500000 0.000000 0.389359 O\n",
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{
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"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",
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{
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"formula_full": "Rb2 Li1 Mn1 F6",
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{
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"structure_string": "Rb4 Li2 Mn6 F24\n1.0\n7.026793 0.000000 0.000000\n-0.059499 7.594085 0.000000\n-0.408980 -0.124499 10.388542\nRb Li Mn F\n4 2 6 24\ndirect\n0.015213 0.253988 0.871222 Rb\n0.984787 0.746012 0.128778 Rb\n0.494503 0.252154 0.612734 Rb\n0.505497 0.747846 0.387266 Rb\n0.711207 0.239885 0.260511 Li\n0.288793 0.760115 0.739489 Li\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.201363 0.251947 0.224577 Mn\n0.798637 0.748053 0.775423 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.769047 0.055349 0.416977 F\n0.230953 0.944651 0.583023 F\n0.128437 0.036901 0.346103 F\n0.871563 0.963099 0.653897 F\n0.158863 0.448182 0.334389 F\n0.841137 0.551818 0.665611 F\n0.947588 0.260012 0.166540 F\n0.052412 0.739988 0.833460 F\n0.265354 0.440378 0.078592 F\n0.734646 0.559622 0.921408 F\n0.592817 0.234931 0.006128 F\n0.407183 0.765069 0.993872 F\n0.618782 0.536303 0.160148 F\n0.381218 0.463697 0.839852 F\n0.365590 0.041069 0.846025 F\n0.634410 0.958931 0.153975 F\n0.245241 0.072199 0.099851 F\n0.754759 0.927801 0.900149 F\n0.225737 0.576003 0.582692 F\n0.774263 0.423997 0.417308 F\n0.445375 0.237619 0.295726 F\n0.554625 0.762381 0.704274 F\n0.048879 0.269060 0.563915 F\n0.951121 0.730940 0.436085 F\n",
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{
"id": "mp-1101431",
"created_at": "2022-09-04T14:40:18.841967Z",
"structure_string": "Rb1 Li1 Mn3 O4\n1.0\n1.798847 5.966127 0.000000\n-1.798847 5.966127 0.000000\n0.000000 5.765322 6.133657\nRb Li Mn O\n1 1 3 4\ndirect\n0.008835 0.008835 0.996055 Rb\n0.818546 0.818546 0.809674 Li\n0.199811 0.199811 0.156788 Mn\n0.367787 0.367787 0.467902 Mn\n0.621193 0.621193 0.556862 Mn\n0.228522 0.228522 0.375972 O\n0.598433 0.598433 0.183197 O\n0.391654 0.391654 0.822537 O\n0.765217 0.765217 0.631015 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Rb",
"density": 4.051503296667863,
"density_atomic": 0.06836066951794545,
"volume": 131.6546497198568,
"volume_molar": 8.809364803571913,
"formula_full": "Rb1 Li1 Mn3 O4",
"formula_reduced": "RbLiMn3O4",
"formula_anonymous": "ABC3D4",
"energy": -67.01070185,
"energy_per_atom": -7.445633538888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.25870185,
"band_gap": 0.7229999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.9996794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.261000Z",
"spacegroup": 8
},
{
"id": "mp-774925",
"created_at": "2022-09-04T14:42:46.566953Z",
"structure_string": "Rb3 Li3 Mn9 O12\n1.0\n6.296757 0.000000 0.000000\n-1.578307 7.963958 0.000000\n-1.490085 -1.266796 7.881904\nRb Li Mn O\n3 3 9 12\ndirect\n0.003630 0.330240 0.333844 Rb\n0.000453 0.991707 0.000832 Rb\n0.993959 0.670239 0.672822 Rb\n0.438137 0.148522 0.329720 Li\n0.559098 0.848978 0.669483 Li\n0.816250 0.581171 0.027180 Li\n0.553864 0.189754 0.006589 Mn\n0.795417 0.233979 0.687734 Mn\n0.197121 0.085302 0.636545 Mn\n0.175196 0.424808 0.974068 Mn\n0.454136 0.491729 0.672577 Mn\n0.556234 0.513235 0.329485 Mn\n0.800302 0.911142 0.361551 Mn\n0.188546 0.757532 0.308629 Mn\n0.461203 0.813591 0.995104 Mn\n0.829315 0.329894 0.946438 O\n0.616157 0.022554 0.188341 O\n0.613579 0.349890 0.518268 O\n0.633521 0.683241 0.859158 O\n0.161264 0.007602 0.378656 O\n0.164625 0.338408 0.714903 O\n0.834744 0.662164 0.282360 O\n0.837564 0.990744 0.620572 O\n0.366778 0.314232 0.143080 O\n0.384048 0.648535 0.478743 O\n0.389030 0.983488 0.812451 O\n0.175831 0.677323 0.050868 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Rb",
"density": 4.048523063512261,
"density_atomic": 0.0683103842981348,
"volume": 395.2546933737164,
"volume_molar": 8.815849627952442,
"formula_full": "Rb3 Li3 Mn9 O12",
"formula_reduced": "RbLiMn3O4",
"formula_anonymous": "ABC3D4",
"energy": -200.99074397,
"energy_per_atom": -7.444101628518519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.73474397,
"band_gap": 0.6859999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 44.9999866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.254000Z",
"spacegroup": 1
},
{
"id": "mp-1219572",
"created_at": "2022-09-04T14:41:05.189337Z",
"structure_string": "Rb1 Li1 Mn1 S2\n1.0\n-1.967377 1.967377 6.495512\n1.967377 -1.967377 6.495512\n1.967377 1.967377 -6.495512\nRb Li Mn S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Mn\n0.662458 0.662458 0.000000 S\n0.337542 0.337542 0.000000 S\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Mn",
"S"
],
"chemical_system": "Li-Mn-Rb-S",
"density": 3.4919125552309307,
"density_atomic": 0.04971889224203019,
"volume": 100.56539425014014,
"volume_molar": 12.11237919518477,
"formula_full": "Rb1 Li1 Mn1 S2",
"formula_reduced": "RbLiMnS2",
"formula_anonymous": "ABCD2",
"energy": -25.88558806,
"energy_per_atom": -5.177117612,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.87958806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9812575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.038000Z",
"spacegroup": 119
},
{
"id": "mp-1110711",
"created_at": "2022-09-04T14:44:26.723576Z",
"structure_string": "Rb2 Li1 Mo1 Br6\n1.0\n0.000000 5.394110 5.394110\n5.394110 0.000000 5.394110\n5.394110 5.394110 0.000000\nRb Li Mo Br\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 Mo\n0.757206 0.242794 0.242794 Br\n0.242794 0.242794 0.757206 Br\n0.242794 0.757206 0.757206 Br\n0.242794 0.757206 0.242794 Br\n0.757206 0.242794 0.757206 Br\n0.757206 0.757206 0.242794 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Mo",
"Br"
],
"chemical_system": "Br-Li-Mo-Rb",
"density": 3.9846797855388227,
"density_atomic": 0.03185742053778569,
"volume": 313.8986092153671,
"volume_molar": 18.90341609063174,
"formula_full": "Rb2 Li1 Mo1 Br6",
"formula_reduced": "Rb2LiMoBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.96685564,
"energy_per_atom": -3.996685564,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -36.76285564,
"band_gap": 1.2695,
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"is_magnetic": true,
"total_magnetization": 2.9982735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.606000Z",
"spacegroup": 225
}
]
}