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{
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"structure_string": "Li4 P20\n1.0\n6.636218 0.000000 0.000000\n0.000000 6.634601 0.000000\n0.000000 0.000000 10.506038\nLi P\n4 20\ndirect\n0.051012 0.464298 0.921341 Li\n0.551012 0.535702 0.078659 Li\n0.051012 0.035702 0.421341 Li\n0.551012 0.964298 0.578659 Li\n0.685705 0.393586 0.872453 P\n0.185705 0.606414 0.127547 P\n0.667535 0.938878 0.191567 P\n0.167534 0.061122 0.808433 P\n0.667535 0.561122 0.691567 P\n0.167534 0.438878 0.308433 P\n0.668106 0.420991 0.305732 P\n0.168106 0.579009 0.694268 P\n0.668106 0.079009 0.805733 P\n0.411864 0.401595 0.593469 P\n0.185705 0.893586 0.627547 P\n0.911864 0.598405 0.406531 P\n0.411864 0.098405 0.093469 P\n0.911864 0.901595 0.906531 P\n0.924779 0.413968 0.586081 P\n0.424779 0.586032 0.413920 P\n0.924779 0.086032 0.086081 P\n0.424779 0.913968 0.913920 P\n0.168106 0.920991 0.194268 P\n0.685705 0.106414 0.372453 P\n",
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{
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{
"id": "jvasp-46665",
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"updated_at": "2022-09-04T14:38:06.697622Z",
"structure_string": "Li8 Mn2 F14\n1.0\n6.130670 4.362614 -0.112359\n-6.130670 4.362614 0.112359\n-1.211712 0.000000 5.204478\nLi Mn F\n8 2 14\ndirect\n0.250135 0.944278 0.849021 Li\n0.055721 0.749864 0.349021 Li\n0.310540 0.579183 0.771160 Li\n0.420816 0.689459 0.271160 Li\n0.579184 0.310540 0.728841 Li\n0.689459 0.420816 0.228841 Li\n0.944279 0.250135 0.650980 Li\n0.749864 0.055721 0.150980 Li\n0.764917 0.764916 0.750000 Mn\n0.235083 0.235082 0.250000 Mn\n0.604192 0.212341 0.066759 F\n0.787658 0.395807 0.566759 F\n0.843000 0.666774 0.084252 F\n0.333225 0.156999 0.584252 F\n0.450863 0.450863 0.250000 F\n0.549136 0.549136 0.750000 F\n0.184346 0.984860 0.153546 F\n0.156999 0.333225 0.915748 F\n0.212341 0.604191 0.433242 F\n0.395808 0.787658 0.933242 F\n0.815654 0.015139 0.846454 F\n0.015140 0.815653 0.653546 F\n0.666774 0.843000 0.415748 F\n0.984860 0.184345 0.346454 F\n",
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{
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"created_at": "2022-09-04T14:38:15.629302Z",
"updated_at": "2022-09-04T14:38:15.629323Z",
"structure_string": "Na2 Au2 S4 O16\n1.0\n0.000000 4.757402 -0.046228\n8.203422 0.000000 0.000000\n0.000000 -3.895539 -8.316489\nNa Au S O\n2 2 4 16\ndirect\n-0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Au\n-0.000000 0.500000 0.500000 Au\n0.602932 0.213783 0.115778 S\n0.602931 0.286217 0.615778 S\n0.397068 0.786217 0.884222 S\n0.397068 0.713783 0.384222 S\n0.315505 0.615554 0.865705 O\n0.247195 0.288977 0.560467 O\n0.684495 0.115555 0.634296 O\n0.241302 0.890702 0.749171 O\n0.758697 0.390702 0.750830 O\n0.684495 0.384445 0.134296 O\n0.364237 0.855159 0.033646 O\n0.247195 0.211023 0.060467 O\n0.241302 0.609298 0.249171 O\n0.752804 0.711023 0.439534 O\n0.758697 0.109298 0.250830 O\n0.635763 0.144841 0.966354 O\n0.364237 0.644841 0.533646 O\n0.635763 0.355159 0.466354 O\n0.752804 0.788977 0.939534 O\n0.315505 0.884445 0.365705 O\n",
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{
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"created_at": "2022-09-04T14:38:14.701297Z",
"updated_at": "2022-09-04T14:38:14.701325Z",
"structure_string": "Si8 O16\n1.0\n4.753683 0.000000 0.000000\n0.000000 8.133819 0.000000\n0.000000 0.000000 8.651944\nSi O\n8 16\ndirect\n0.140782 0.062877 0.159251 Si\n0.140782 0.437123 0.659251 Si\n0.640782 0.562877 0.840748 Si\n0.359218 0.437123 0.159251 Si\n0.859217 0.562877 0.340748 Si\n0.859217 0.937124 0.840748 Si\n0.640782 0.937124 0.340748 Si\n0.359218 0.062877 0.659251 Si\n0.094255 0.943453 0.702681 O\n0.250000 0.250000 0.139383 O\n0.500000 0.500000 0.000000 O\n0.905744 0.443453 0.797318 O\n0.749999 0.750000 0.860617 O\n0.749999 0.750000 0.360617 O\n0.000000 0.500000 0.500000 O\n0.250000 0.250000 0.639383 O\n0.405744 0.943453 0.202681 O\n0.094255 0.556547 0.202681 O\n0.000000 0.000000 0.000000 O\n0.405744 0.556547 0.702681 O\n0.594255 0.443453 0.297318 O\n0.594255 0.056547 0.797318 O\n0.905744 0.056547 0.297318 O\n0.500000 0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:38:06.774923Z",
"updated_at": "2022-09-04T14:38:06.774948Z",
"structure_string": "Er6 Cu2 Si2 S14\n1.0\n4.890794 -8.471103 0.000000\n4.890794 8.471103 -0.000000\n-0.000000 0.000000 5.684697\nEr Cu Si S\n6 2 2 14\ndirect\n0.773747 0.131839 0.744844 Er\n0.641908 0.773747 0.244844 Er\n0.226252 0.868160 0.244844 Er\n0.131839 0.358091 0.244844 Er\n0.358091 0.226252 0.744844 Er\n0.868160 0.641908 0.744844 Er\n0.000000 0.000000 0.192114 Cu\n0.000000 0.000000 0.692114 Cu\n0.333333 0.666667 0.831921 Si\n0.666667 0.333333 0.331921 Si\n0.477101 0.896615 0.984070 S\n0.837215 0.098715 0.211989 S\n0.261499 0.162785 0.211989 S\n0.738500 0.837214 0.711989 S\n0.419513 0.522898 0.984070 S\n0.162785 0.901284 0.711989 S\n0.098715 0.261499 0.711989 S\n0.103384 0.580486 0.984070 S\n0.522898 0.103384 0.484070 S\n0.580486 0.477101 0.484070 S\n0.333333 0.666667 0.459834 S\n0.896615 0.419513 0.484070 S\n0.901284 0.738500 0.211989 S\n0.666667 0.333333 0.959835 S\n",
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{
"id": "jvasp-55275",
"created_at": "2022-09-04T14:38:10.621719Z",
"updated_at": "2022-09-04T14:38:10.621742Z",
"structure_string": "Sr12 Ga2 N10\n1.0\n3.341383 -5.787447 0.000000\n3.341383 5.787447 -0.000000\n-0.000000 0.000000 13.022189\nSr Ga N\n12 2 10\ndirect\n0.594213 0.594213 0.876166 Sr\n0.594213 0.594213 0.623834 Sr\n-0.000000 0.405786 0.623834 Sr\n-0.000000 0.594214 0.123834 Sr\n0.405786 0.405786 0.123834 Sr\n0.594214 -0.000000 0.376166 Sr\n0.594214 -0.000000 0.123834 Sr\n0.405786 -0.000000 0.623834 Sr\n-0.000000 0.594214 0.376166 Sr\n-0.000000 0.405786 0.876166 Sr\n0.405786 -0.000000 0.876166 Sr\n0.405786 0.405786 0.376166 Sr\n0.000000 0.000000 0.750000 Ga\n0.000000 0.000000 0.250000 Ga\n0.666667 0.333332 0.000000 N\n0.286311 -0.000000 0.250000 N\n0.333332 0.666667 0.000000 N\n0.286310 0.286310 0.750000 N\n0.713689 0.713689 0.250000 N\n-0.000000 0.286311 0.250000 N\n0.713689 -0.000001 0.750000 N\n0.666667 0.333332 0.500000 N\n-0.000001 0.713689 0.750000 N\n0.333332 0.666667 0.500000 N\n",
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{
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"structure_string": "Li8 Bi4 O12\n1.0\n5.758876 -0.000000 0.142569\n-2.879438 4.867504 -0.071284\n-1.657001 0.000000 10.138724\nLi Bi O\n8 4 12\ndirect\n0.091487 0.806875 0.505121 Li\n-0.000000 0.500000 0.000000 Li\n0.094780 0.189561 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.715388 0.806875 0.994879 Li\n0.284612 0.193124 0.005121 Li\n0.905220 0.810438 0.750000 Li\n0.908513 0.193124 0.494879 Li\n0.573058 0.146114 0.750000 Bi\n0.759499 0.518998 0.250000 Bi\n0.240501 0.481001 0.750000 Bi\n0.426942 0.853885 0.250000 Bi\n0.755577 0.221949 0.128937 O\n0.032748 0.837752 0.123904 O\n0.244423 0.778050 0.871063 O\n0.092764 0.509606 0.372085 O\n0.533627 0.778050 0.628937 O\n0.194994 0.162247 0.623904 O\n0.583158 0.490393 0.872085 O\n0.416842 0.509606 0.127916 O\n0.805006 0.837752 0.376096 O\n0.466373 0.221949 0.371063 O\n0.907236 0.490393 0.627915 O\n0.967252 0.162247 0.876096 O\n",
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{
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"created_at": "2022-09-04T14:38:14.722084Z",
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"structure_string": "Li4 Mn2 C2 S2 O14\n1.0\n0.000000 4.814294 0.198961\n6.389873 0.000000 0.000000\n0.000000 -0.737084 -9.101688\nLi Mn C S O\n4 2 2 2 14\ndirect\n0.783544 0.483337 0.168034 Li\n0.783544 0.016663 0.168034 Li\n0.216456 0.516662 0.831966 Li\n0.216456 0.983337 0.831966 Li\n0.255754 0.250000 0.366122 Mn\n0.744246 0.750000 0.633879 Mn\n0.272821 0.250000 0.070820 C\n0.727179 0.750000 0.929181 C\n0.234891 0.750000 0.396767 S\n0.765109 0.250000 0.603233 S\n0.518565 0.750000 0.820528 O\n0.873103 0.063344 0.687802 O\n0.873103 0.436655 0.687802 O\n0.150675 0.750000 0.546961 O\n0.452692 0.250000 0.586822 O\n0.547308 0.750000 0.413178 O\n0.022022 0.250000 0.107781 O\n0.126897 0.563344 0.312198 O\n0.126897 0.936655 0.312198 O\n0.481436 0.250000 0.179473 O\n0.977978 0.750000 0.892220 O\n0.677601 0.750000 0.063740 O\n0.849325 0.250000 0.453039 O\n0.322399 0.250000 0.936261 O\n",
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{
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"created_at": "2022-09-04T14:38:09.849569Z",
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"structure_string": "Li8 Bi4 O12\n1.0\n5.721724 0.000000 0.000000\n0.000000 5.771417 0.000000\n0.000000 0.000000 9.431265\nLi Bi O\n8 4 12\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.250000 0.751016 0.750000 Li\n0.749999 0.748985 0.750000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.250000 0.251016 0.250000 Li\n0.749999 0.248984 0.250000 Li\n0.500000 0.250000 0.600818 Bi\n0.000000 0.250000 0.899183 Bi\n0.000000 0.750000 0.100817 Bi\n0.500000 0.750000 0.399183 Bi\n0.282996 0.085457 0.422500 O\n0.782996 0.914543 0.922500 O\n0.717003 0.914543 0.577500 O\n0.749999 0.917289 0.250000 O\n0.250000 0.582712 0.250000 O\n0.217003 0.585458 0.922500 O\n0.282996 0.585458 0.577500 O\n0.782996 0.414543 0.077500 O\n0.717003 0.414543 0.422500 O\n0.749999 0.417289 0.750000 O\n0.250000 0.082712 0.750000 O\n0.217003 0.085457 0.077500 O\n",
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{
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"structure_string": "Ge8 As8 Se8\n1.0\n5.162424 0.000000 0.000000\n0.000000 10.359219 0.000000\n0.000000 0.000000 11.856373\nGe As Se\n8 8 8\ndirect\n0.250000 0.000000 0.765650 Ge\n0.250000 0.500000 0.734350 Ge\n0.749999 0.000000 0.234350 Ge\n0.749999 0.500000 0.265650 Ge\n0.295190 0.250000 0.250000 Ge\n0.204809 0.750000 0.250000 Ge\n0.704809 0.750000 0.750000 Ge\n0.795190 0.250000 0.750000 Ge\n0.578681 0.414401 0.872222 As\n0.578681 0.085599 0.627778 As\n0.921318 0.914401 0.627778 As\n0.921318 0.585600 0.872222 As\n0.421318 0.585600 0.127778 As\n0.421318 0.914401 0.372222 As\n0.078681 0.085599 0.372222 As\n0.078681 0.414401 0.127778 As\n0.925987 0.842891 0.107678 Se\n0.925987 0.657109 0.392322 Se\n0.574012 0.342891 0.392322 Se\n0.574012 0.157109 0.107678 Se\n0.074012 0.157109 0.892322 Se\n0.074012 0.342891 0.607678 Se\n0.425987 0.657109 0.607678 Se\n0.425987 0.842891 0.892322 Se\n",
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{
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"created_at": "2022-09-04T14:38:06.842125Z",
"updated_at": "2022-09-04T14:38:06.842143Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.220835 0.008556 -0.018347\n0.146769 6.056933 -0.054982\n0.241890 1.589573 7.695335\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.572414 0.875924 0.806791 Li\n0.927088 0.623284 0.692297 Li\n0.070914 0.375192 0.306703 Li\n0.428008 0.125824 0.195370 Li\n0.425903 0.411404 0.825072 Mn\n0.072074 0.086725 0.673481 Mn\n0.575657 0.590996 0.177352 Mn\n0.928842 0.911255 0.323346 Fe\n0.077484 0.740683 0.000806 B\n0.575099 0.240497 0.499806 B\n0.425345 0.761908 0.498278 B\n0.922043 0.256719 0.000704 B\n0.071902 0.155642 0.137645 O\n0.339836 0.714020 0.976428 O\n0.925563 0.836424 0.864002 O\n0.035964 0.341136 0.838632 O\n0.160586 0.787099 0.517767 O\n0.572028 0.662043 0.636091 O\n0.544284 0.847906 0.338249 O\n0.463087 0.156435 0.662751 O\n0.422830 0.340302 0.364459 O\n0.837511 0.215616 0.474885 O\n0.965457 0.658903 0.164174 O\n0.660073 0.284056 0.024901 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2940677332386215,
"density_atomic": 0.09843613564258104,
"volume": 243.81290309021634,
"volume_molar": 6.117815089639675,
"formula_full": "Li4 Mn3 Fe1 B4 O12",
"formula_reduced": "Li4Mn3Fe(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy_above_hull": 3.406012064894636,
"spacegroup": 1
}
]
}