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{
"id": "mp-1225392",
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"structure_string": "Dy4 Ni3 Bi8\n1.0\n4.550333 0.000000 0.000000\n0.000000 4.550333 0.000000\n0.000000 0.000000 18.671986\nDy Ni Bi\n4 3 8\ndirect\n0.500000 0.000000 0.386016 Dy\n0.500000 0.000000 0.886493 Dy\n0.000000 0.500000 0.113507 Dy\n0.000000 0.500000 0.613984 Dy\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.069856 Bi\n0.500000 0.000000 0.574092 Bi\n0.000000 0.500000 0.425908 Bi\n0.000000 0.500000 0.930144 Bi\n0.500000 0.500000 0.249845 Bi\n0.500000 0.500000 0.750155 Bi\n0.000000 0.000000 0.249762 Bi\n0.000000 0.000000 0.750238 Bi\n",
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{
"id": "mp-1223066",
"created_at": "2022-09-04T14:43:43.531232Z",
"structure_string": "La4 Mn3 Sb8\n1.0\n-3.133899 3.133899 10.694659\n3.133899 -3.133899 10.694659\n3.133899 3.133899 -10.694659\nLa Mn Sb\n4 3 8\ndirect\n0.620644 0.119415 0.000000 La\n0.119415 0.620644 0.000000 La\n0.880585 0.880585 0.501229 La\n0.379356 0.379356 0.498771 La\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.250062 0.250062 0.000000 Sb\n0.749938 0.749938 0.000000 Sb\n0.250000 0.750000 0.500000 Sb\n0.750000 0.250000 0.500000 Sb\n0.325856 0.822150 0.000000 Sb\n0.822150 0.325856 0.000000 Sb\n0.177850 0.177850 0.503706 Sb\n0.674144 0.674144 0.496294 Sb\n",
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"formula_full": "La4 Mn3 Sb8",
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{
"id": "mp-1182701",
"created_at": "2022-09-04T14:43:42.874423Z",
"structure_string": "Hg32 Br12 O16\n1.0\n6.469651 0.000000 0.000000\n0.000000 7.326475 0.000000\n0.000000 4.124411 43.410932\nHg Br O\n32 12 16\ndirect\n0.874820 0.362049 0.720891 Hg\n0.298409 0.802252 0.693793 Hg\n0.587893 0.259202 0.884046 Hg\n0.013868 0.113538 0.668492 Hg\n0.374820 0.637951 0.779109 Hg\n0.924791 0.993120 0.151262 Hg\n0.270460 0.300318 0.622855 Hg\n0.912107 0.259202 0.384046 Hg\n0.075209 0.006880 0.848738 Hg\n0.412107 0.740798 0.115954 Hg\n0.729540 0.699682 0.377145 Hg\n0.486132 0.113538 0.168492 Hg\n0.513868 0.886462 0.831508 Hg\n0.424791 0.006880 0.348738 Hg\n0.689891 0.042270 0.991225 Hg\n0.810109 0.042270 0.491225 Hg\n0.230876 0.109331 0.265884 Hg\n0.769124 0.890669 0.734116 Hg\n0.310109 0.957730 0.008775 Hg\n0.798409 0.197748 0.806207 Hg\n0.575209 0.993120 0.651262 Hg\n0.087893 0.740798 0.615954 Hg\n0.625180 0.362049 0.220891 Hg\n0.701591 0.197748 0.306207 Hg\n0.269124 0.109331 0.765884 Hg\n0.730876 0.890669 0.234116 Hg\n0.986132 0.886462 0.331508 Hg\n0.189891 0.957730 0.508775 Hg\n0.770460 0.699682 0.877145 Hg\n0.201591 0.802252 0.193793 Hg\n0.229540 0.300318 0.122855 Hg\n0.125180 0.637951 0.279109 Hg\n0.268359 0.801931 0.409825 Br\n0.493781 0.179641 0.463040 Br\n0.626977 0.589598 0.280314 Br\n0.006219 0.179641 0.963040 Br\n0.231641 0.801931 0.909825 Br\n0.506219 0.820359 0.536960 Br\n0.731641 0.198069 0.590175 Br\n0.126977 0.410402 0.219686 Br\n0.373023 0.410402 0.719686 Br\n0.993781 0.820359 0.036960 Br\n0.768359 0.198069 0.090175 Br\n0.873023 0.589598 0.780314 Br\n0.083474 0.863490 0.245720 O\n0.010750 0.654708 0.915617 O\n0.830847 0.581727 0.686468 O\n0.169153 0.418273 0.313532 O\n0.078414 0.256141 0.305213 O\n0.916526 0.136510 0.754280 O\n0.510750 0.345292 0.584383 O\n0.669153 0.581727 0.186468 O\n0.330847 0.418273 0.813532 O\n0.921586 0.743859 0.694787 O\n0.989250 0.345292 0.084383 O\n0.578414 0.743859 0.194787 O\n0.583474 0.136510 0.254280 O\n0.416526 0.863490 0.745720 O\n0.421586 0.256141 0.805213 O\n0.489250 0.654708 0.415617 O\n",
"nsites": 60,
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"elements": [
"Hg",
"Br",
"O"
],
"chemical_system": "Br-Hg-O",
"density": 6.160418226702682,
"density_atomic": 0.02915924096531546,
"volume": 2057.6667297811086,
"volume_molar": 20.652597806517868,
"formula_full": "Hg32 Br12 O16",
"formula_reduced": "Hg8Br3O4",
"formula_anonymous": "A3B4C8",
"energy": -121.89003225,
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"updated_at": "2021-11-28T01:36:22.977000Z",
"spacegroup": 14
},
{
"id": "mp-28699",
"created_at": "2022-09-04T14:43:43.193642Z",
"structure_string": "Li8 V6 O16\n1.0\n4.026557 0.000000 0.000000\n0.000000 6.217238 0.000000\n0.000000 2.121349 11.610212\nLi V O\n8 6 16\ndirect\n0.750000 0.182993 0.406086 Li\n0.250000 0.817007 0.593914 Li\n0.750000 0.013548 0.682478 Li\n0.250000 0.451224 0.303441 Li\n0.750000 0.421556 0.942018 Li\n0.250000 0.578444 0.057982 Li\n0.250000 0.986452 0.317522 Li\n0.750000 0.548776 0.696559 Li\n0.750000 0.767323 0.191893 V\n0.250000 0.232677 0.808107 V\n0.750000 0.887854 0.922202 V\n0.250000 0.112146 0.077798 V\n0.750000 0.670272 0.447030 V\n0.250000 0.329728 0.552970 V\n0.750000 0.192680 0.822241 O\n0.750000 0.517314 0.310024 O\n0.250000 0.807320 0.177759 O\n0.250000 0.482686 0.689976 O\n0.250000 0.630791 0.453706 O\n0.750000 0.369209 0.546294 O\n0.250000 0.943527 0.933667 O\n0.750000 0.056473 0.066333 O\n0.250000 0.074370 0.682938 O\n0.750000 0.925630 0.317062 O\n0.250000 0.269967 0.180938 O\n0.750000 0.730033 0.819062 O\n0.250000 0.180201 0.437803 O\n0.750000 0.819799 0.562197 O\n0.250000 0.358863 0.943155 O\n0.750000 0.641137 0.056845 O\n",
"nsites": 30,
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"elements": [
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"V",
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],
"chemical_system": "Li-O-V",
"density": 3.5259859798996613,
"density_atomic": 0.10321665027712239,
"volume": 290.65078085225747,
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"formula_full": "Li8 V6 O16",
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"energy": -222.58923124,
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"updated_at": "2021-11-28T01:36:17.721000Z",
"spacegroup": 11
},
{
"id": "mp-753083",
"created_at": "2022-09-04T14:43:06.043940Z",
"structure_string": "Li3 Fe4 O8\n1.0\n5.190678 0.000000 0.000000\n-0.002512 5.611411 0.000000\n-0.003638 -0.014973 6.606009\nLi Fe O\n3 4 8\ndirect\n0.496046 0.418740 0.123489 Li\n0.000160 0.581781 0.877223 Li\n0.495522 0.917146 0.376738 Li\n0.999478 0.081980 0.125181 Fe\n0.497947 0.417557 0.625699 Fe\n0.998137 0.583223 0.374738 Fe\n0.499134 0.914984 0.872057 Fe\n0.366711 0.072885 0.109124 O\n0.429467 0.087931 0.635374 O\n0.892808 0.404576 0.140483 O\n0.858683 0.472962 0.616856 O\n0.366351 0.567636 0.385369 O\n0.388822 0.588026 0.864409 O\n0.878693 0.897432 0.337114 O\n0.863482 0.911125 0.910183 O\n",
"nsites": 15,
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"elements": [
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"chemical_system": "Fe-Li-O",
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"volume": 192.4134066449514,
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"formula_full": "Li3 Fe4 O8",
"formula_reduced": "Li3(FeO2)4",
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"energy": -104.98108541,
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"spacegroup": 1
},
{
"id": "mp-1224086",
"created_at": "2022-09-04T14:43:02.563620Z",
"structure_string": "K3 Fe4 O8\n1.0\n6.216471 0.000000 0.000000\n0.000000 6.216471 0.000000\n0.000000 0.000000 7.976284\nK Fe O\n3 4 8\ndirect\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.207193 K\n0.000000 0.500000 0.792807 K\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.743098 Fe\n0.000000 0.500000 0.256902 Fe\n0.766936 0.500000 0.403753 O\n0.242668 0.000000 0.861551 O\n0.757332 0.000000 0.861551 O\n0.233064 0.500000 0.403753 O\n0.500000 0.233064 0.596247 O\n0.000000 0.757332 0.138449 O\n0.500000 0.766936 0.596247 O\n0.000000 0.242668 0.138449 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 2.5248054098536077,
"density_atomic": 0.04866344228595663,
"volume": 308.2396003113969,
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"formula_full": "K3 Fe4 O8",
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"spacegroup": 115
},
{
"id": "mp-1045644",
"created_at": "2022-09-04T14:45:11.980232Z",
"structure_string": "Li3 Co4 O8\n1.0\n2.942967 5.080461 0.000000\n-2.942967 5.080461 0.000000\n0.000000 1.730321 4.910664\nLi Co O\n3 4 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.244227 0.244227 0.020746 Co\n0.752620 0.247380 0.000000 Co\n0.247380 0.752620 0.000000 Co\n0.755773 0.755773 0.979254 Co\n0.125459 0.125459 0.786485 O\n0.605057 0.128281 0.787245 O\n0.128281 0.605057 0.787245 O\n0.623090 0.623090 0.765160 O\n0.874541 0.874541 0.213515 O\n0.394943 0.871719 0.212755 O\n0.871719 0.394943 0.212755 O\n0.376910 0.376910 0.234840 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "Co-Li-O",
"density": 4.3485482223892635,
"density_atomic": 0.10214862606484242,
"volume": 146.84485320907032,
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"formula_full": "Li3 Co4 O8",
"formula_reduced": "Li3(CoO2)4",
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"energy": -96.76469932,
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"spacegroup": 12
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{
"id": "mp-779008",
"created_at": "2022-09-04T14:39:34.516908Z",
"structure_string": "Li16 Mn12 O32\n1.0\n5.864481 -5.908389 0.000000\n5.864481 5.908389 0.000000\n-0.088143 0.000000 8.324268\nLi Mn O\n16 12 32\ndirect\n0.804344 0.011430 0.769374 Li\n0.988570 0.195656 0.230626 Li\n0.723926 0.000000 0.276074 Li\n0.856198 0.387801 0.388778 Li\n0.612199 0.143802 0.611222 Li\n0.500000 0.500000 0.500000 Li\n0.387801 0.388778 0.856198 Li\n0.611222 0.612199 0.143802 Li\n0.195656 0.230626 0.988570 Li\n0.769374 0.804344 0.011430 Li\n0.276074 0.723926 0.000000 Li\n0.000000 0.276074 0.723926 Li\n0.388778 0.856198 0.387801 Li\n0.143802 0.611222 0.612199 Li\n0.011430 0.769374 0.804344 Li\n0.230626 0.988570 0.195656 Li\n0.993611 0.500000 0.006389 Mn\n0.500000 0.006389 0.993611 Mn\n0.742081 0.257918 0.000000 Mn\n0.257919 0.000000 0.742082 Mn\n0.749986 0.506401 0.754722 Mn\n0.493599 0.250014 0.245278 Mn\n0.250014 0.245278 0.493599 Mn\n0.754722 0.749986 0.506401 Mn\n0.245278 0.493599 0.250014 Mn\n0.506401 0.754722 0.749986 Mn\n0.000000 0.742081 0.257919 Mn\n0.006389 0.993611 0.500000 Mn\n0.970214 0.270198 0.007699 O\n0.729802 0.029786 0.992301 O\n0.007533 0.506050 0.242719 O\n0.493950 0.992467 0.757281 O\n0.983556 0.517340 0.778426 O\n0.482660 0.016444 0.221574 O\n0.724369 0.251129 0.232854 O\n0.748871 0.275631 0.767146 O\n0.992301 0.729802 0.029786 O\n0.270198 0.007699 0.970214 O\n0.752182 0.522550 0.530749 O\n0.477450 0.247818 0.469251 O\n0.506050 0.242719 0.007533 O\n0.757281 0.493950 0.992467 O\n0.251129 0.232854 0.724369 O\n0.767146 0.748871 0.275631 O\n0.747279 0.747279 0.747279 O\n0.252721 0.252721 0.252721 O\n0.469251 0.477450 0.247818 O\n0.522550 0.530749 0.752182 O\n0.778426 0.983556 0.517340 O\n0.016444 0.221574 0.482660 O\n0.530749 0.752182 0.522550 O\n0.247818 0.469251 0.477450 O\n0.221574 0.482660 0.016444 O\n0.517340 0.778426 0.983556 O\n0.232854 0.724369 0.251129 O\n0.275631 0.767146 0.748871 O\n0.992467 0.757281 0.493950 O\n0.242719 0.007533 0.506050 O\n0.029786 0.992301 0.729802 O\n0.007699 0.970214 0.270198 O\n",
"nsites": 60,
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"elements": [
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"density": 3.691150643778883,
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"volume": 576.8656962022792,
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"formula_full": "Li16 Mn12 O32",
"formula_reduced": "Li4Mn3O8",
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"energy": -424.50526816,
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{
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