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{
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"results": [
{
"id": "mp-765036",
"created_at": "2022-09-04T14:41:52.790400Z",
"structure_string": "Li8 Mn4 O4 F12\n1.0\n-0.000020 5.226865 -0.000039\n-0.592725 -0.000068 9.565309\n6.061293 -0.000024 0.032738\nLi Mn O F\n8 4 4 12\ndirect\n0.471844 0.819511 0.241724 Li\n0.471843 0.819508 0.741720 Li\n0.028162 0.319505 0.241720 Li\n0.028162 0.319510 0.741724 Li\n0.031323 0.686238 0.262059 Li\n0.031329 0.686234 0.762057 Li\n0.468677 0.186232 0.262056 Li\n0.468683 0.186235 0.762061 Li\n0.517774 0.513748 0.997260 Mn\n0.982228 0.013739 0.497267 Mn\n0.517734 0.513738 0.497249 Mn\n0.982263 0.013742 0.997237 Mn\n0.389188 0.617169 0.235121 O\n0.389196 0.617160 0.735096 O\n0.110804 0.117163 0.235096 O\n0.110812 0.117171 0.735114 O\n0.859157 0.615864 0.007037 F\n0.859194 0.615887 0.507051 F\n0.640804 0.115886 0.007050 F\n0.640802 0.115887 0.507055 F\n0.264328 0.862530 0.495537 F\n0.264336 0.862525 0.995533 F\n0.235667 0.362526 0.495534 F\n0.235676 0.362530 0.995538 F\n0.825378 0.884940 0.261280 F\n0.825378 0.884936 0.761268 F\n0.674629 0.384942 0.261273 F\n0.674628 0.384942 0.761280 F\n",
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"formula_full": "Li8 Mn4 O4 F12",
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"updated_at": "2021-11-28T01:35:42.325000Z",
"spacegroup": 7
},
{
"id": "mp-557395",
"created_at": "2022-09-04T14:41:58.109712Z",
"structure_string": "Li4 C8 S8 N4 O16 F24\n1.0\n5.529015 0.000000 0.000000\n0.000000 9.825327 0.000000\n0.000000 0.000000 16.594631\nLi C S N O F\n4 8 8 4 16 24\ndirect\n0.250000 0.345198 0.750000 Li\n0.750000 0.654802 0.250000 Li\n0.250000 0.845198 0.750000 Li\n0.750000 0.154802 0.250000 Li\n0.749669 0.093666 0.907929 C\n0.750331 0.093666 0.592071 C\n0.749669 0.593666 0.592071 C\n0.250331 0.906334 0.092071 C\n0.249669 0.906334 0.407929 C\n0.750331 0.593666 0.907929 C\n0.249669 0.406334 0.092071 C\n0.250331 0.406334 0.407929 C\n0.070276 0.418327 0.312017 S\n0.429724 0.918327 0.312017 S\n0.929724 0.081673 0.812017 S\n0.570276 0.081673 0.687983 S\n0.570276 0.581673 0.812017 S\n0.070276 0.918327 0.187983 S\n0.929724 0.581673 0.687983 S\n0.429724 0.418327 0.187983 S\n0.250000 0.986097 0.250000 N\n0.750000 0.513903 0.750000 N\n0.250000 0.486097 0.250000 N\n0.750000 0.013903 0.750000 N\n0.117848 0.482875 0.670245 O\n0.882152 0.017125 0.170245 O\n0.117848 0.982875 0.829755 O\n0.503065 0.279303 0.204477 O\n0.882152 0.517125 0.329755 O\n0.003065 0.220697 0.795523 O\n0.496935 0.220697 0.704477 O\n0.382152 0.482875 0.829755 O\n0.503065 0.779303 0.295523 O\n0.996935 0.279303 0.295523 O\n0.996935 0.779303 0.204477 O\n0.382152 0.982875 0.670245 O\n0.496935 0.720697 0.795523 O\n0.617848 0.517125 0.170245 O\n0.617848 0.017125 0.329755 O\n0.003065 0.720697 0.704477 O\n0.671835 0.469331 0.569901 F\n0.608689 0.145736 0.533595 F\n0.391311 0.354264 0.033595 F\n0.171835 0.030669 0.430099 F\n0.442628 0.823845 0.103339 F\n0.891311 0.145736 0.966405 F\n0.608689 0.645736 0.966405 F\n0.108689 0.854264 0.033595 F\n0.171835 0.530669 0.069901 F\n0.057372 0.323845 0.103339 F\n0.671835 0.969331 0.930099 F\n0.891311 0.645736 0.533595 F\n0.328165 0.030669 0.069901 F\n0.557372 0.676155 0.603339 F\n0.942628 0.176155 0.603339 F\n0.057372 0.823845 0.396661 F\n0.942628 0.676155 0.896661 F\n0.828165 0.469331 0.930099 F\n0.828165 0.969331 0.569901 F\n0.391311 0.854264 0.466405 F\n0.108689 0.354264 0.466405 F\n0.442628 0.323845 0.396661 F\n0.557372 0.176155 0.896661 F\n0.328165 0.530669 0.430099 F\n",
"nsites": 64,
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"formula_full": "Li4 C8 S8 N4 O16 F24",
"formula_reduced": "LiC2S2N(O2F3)2",
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"updated_at": "2021-11-28T01:35:33.451000Z",
"spacegroup": 56
},
{
"id": "mp-1521926",
"created_at": "2022-09-04T14:41:50.707677Z",
"structure_string": "Ba1 Sr1 Sm1 Nb1 O6\n1.0\n0.000000 -4.303971 -4.303971\n4.303971 0.000000 -4.303971\n4.303971 -4.303971 -0.000000\nBa Sr Sm Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 -0.000000 0.000000 Nb\n0.765724 0.234276 0.234276 O\n0.234276 0.765724 0.765724 O\n0.765724 0.234276 0.765724 O\n0.234276 0.765724 0.234276 O\n0.765724 0.765724 0.234276 O\n0.234276 0.234276 0.765724 O\n",
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"elements": [
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],
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"volume": 159.4549497013339,
"volume_molar": 9.602601519801526,
"formula_full": "Ba1 Sr1 Sm1 Nb1 O6",
"formula_reduced": "BaSrSmNbO6",
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"energy": -81.70939667,
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"updated_at": "2021-11-28T01:35:37.970000Z",
"spacegroup": 216
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{
"id": "mp-723426",
"created_at": "2022-09-04T14:41:57.199727Z",
"structure_string": "Na6 Li6 P12 H48 O60\n1.0\n14.333439 -5.292856 0.000000\n14.333439 5.292856 0.000000\n12.378966 0.000000 8.956730\nNa Li P H O\n6 6 12 48 60\ndirect\n0.367567 0.367567 0.367567 Na\n0.867567 0.867567 0.867567 Na\n0.632433 0.632433 0.632433 Na\n0.132433 0.132433 0.132433 Na\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.755635 0.744365 0.250000 Li\n0.250000 0.755635 0.744365 Li\n0.744365 0.250000 0.755635 Li\n0.750000 0.244365 0.255635 Li\n0.255635 0.750000 0.244365 Li\n0.244365 0.255635 0.750000 Li\n0.201553 0.716471 0.121690 P\n0.121690 0.201553 0.716471 P\n0.716471 0.121690 0.201553 P\n0.621690 0.216471 0.701553 P\n0.701553 0.621690 0.216471 P\n0.216471 0.701553 0.621690 P\n0.798447 0.283529 0.878310 P\n0.878310 0.798447 0.283529 P\n0.283529 0.878310 0.798447 P\n0.378310 0.783529 0.298447 P\n0.298447 0.378310 0.783529 P\n0.783529 0.298447 0.378310 P\n0.035430 0.745617 0.000763 H\n0.000763 0.035430 0.745617 H\n0.745617 0.000763 0.035430 H\n0.500763 0.245617 0.535430 H\n0.535430 0.500763 0.245617 H\n0.245617 0.535430 0.500763 H\n0.964570 0.254383 0.999237 H\n0.999237 0.964570 0.254383 H\n0.254383 0.999237 0.964570 H\n0.499237 0.754383 0.464570 H\n0.464570 0.499237 0.754383 H\n0.754383 0.464570 0.499237 H\n0.908594 0.385609 0.010096 H\n0.010096 0.908594 0.385609 H\n0.385609 0.010096 0.908594 H\n0.510096 0.885609 0.408594 H\n0.408594 0.510096 0.885609 H\n0.885609 0.408594 0.510096 H\n0.091406 0.614391 0.989904 H\n0.989904 0.091406 0.614391 H\n0.614391 0.989904 0.091406 H\n0.489904 0.114391 0.591406 H\n0.591406 0.489904 0.114391 H\n0.114391 0.591406 0.489904 H\n0.557840 0.883408 0.654601 H\n0.654601 0.557840 0.883408 H\n0.883408 0.654601 0.557840 H\n0.154601 0.383408 0.057840 H\n0.057840 0.154601 0.383408 H\n0.383408 0.057840 0.154601 H\n0.442160 0.116592 0.345399 H\n0.345399 0.442160 0.116592 H\n0.116592 0.345399 0.442160 H\n0.845399 0.616592 0.942160 H\n0.942160 0.845399 0.616592 H\n0.616592 0.942160 0.845399 H\n0.005377 0.449713 0.177180 H\n0.177180 0.005377 0.449713 H\n0.449713 0.177180 0.005377 H\n0.677180 0.949713 0.505377 H\n0.505377 0.677180 0.949713 H\n0.949713 0.505377 0.677180 H\n0.994623 0.550287 0.822820 H\n0.822820 0.994623 0.550287 H\n0.550287 0.822820 0.994623 H\n0.322820 0.050287 0.494623 H\n0.494623 0.322820 0.050287 H\n0.050287 0.494623 0.322820 H\n0.721995 0.223855 0.917895 O\n0.917895 0.721995 0.223855 O\n0.223855 0.917895 0.721995 O\n0.417895 0.723855 0.221995 O\n0.221995 0.417895 0.723855 O\n0.723855 0.221995 0.417895 O\n0.278005 0.776145 0.082105 O\n0.082105 0.278005 0.776145 O\n0.776145 0.082105 0.278005 O\n0.582105 0.276145 0.778005 O\n0.778005 0.582105 0.276145 O\n0.276145 0.778005 0.582105 O\n0.701439 0.474544 0.282097 O\n0.282097 0.701439 0.474544 O\n0.474544 0.282097 0.701439 O\n0.782097 0.974544 0.201439 O\n0.201439 0.782097 0.974544 O\n0.974544 0.201439 0.782097 O\n0.298561 0.525456 0.717903 O\n0.717903 0.298561 0.525456 O\n0.525456 0.717903 0.298561 O\n0.217903 0.025456 0.798561 O\n0.798561 0.217903 0.025456 O\n0.025456 0.798561 0.217903 O\n0.201537 0.252493 0.550822 O\n0.550822 0.201537 0.252493 O\n0.252493 0.550822 0.201537 O\n0.050822 0.752493 0.701537 O\n0.701537 0.050822 0.752493 O\n0.752493 0.701537 0.050822 O\n0.798463 0.747507 0.449178 O\n0.449178 0.798463 0.747507 O\n0.747507 0.449178 0.798463 O\n0.949178 0.247507 0.298463 O\n0.298463 0.949178 0.247507 O\n0.247507 0.298463 0.949178 O\n0.068328 0.929633 0.278151 O\n0.278151 0.068328 0.929633 O\n0.929633 0.278151 0.068328 O\n0.778151 0.429633 0.568328 O\n0.568328 0.778151 0.429633 O\n0.429633 0.568328 0.778151 O\n0.931672 0.070367 0.721849 O\n0.721849 0.931672 0.070367 O\n0.070367 0.721849 0.931672 O\n0.221849 0.570367 0.431672 O\n0.431672 0.221849 0.570367 O\n0.570367 0.431672 0.221849 O\n0.889984 0.889753 0.566893 O\n0.566893 0.889984 0.889753 O\n0.889753 0.566893 0.889984 O\n0.066893 0.389753 0.389984 O\n0.389984 0.066893 0.389753 O\n0.389753 0.389984 0.066893 O\n0.110016 0.110247 0.433107 O\n0.433107 0.110016 0.110247 O\n0.110247 0.433107 0.110016 O\n0.933107 0.610247 0.610016 O\n0.610016 0.933107 0.610247 O\n0.610247 0.610016 0.933107 O\n",
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"formula_full": "Na6 Li6 P12 H48 O60",
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"spacegroup": 167
},
{
"id": "mp-770699",
"created_at": "2022-09-04T14:42:10.729247Z",
"structure_string": "K4 Li4 Mn4 O8\n1.0\n4.493890 4.583183 -0.000013\n-4.493888 4.583182 -0.000002\n-0.000009 -0.000011 6.935317\nK Li Mn O\n4 4 4 8\ndirect\n0.000008 0.499981 0.000005 K\n0.500022 0.999985 0.499999 K\n0.999988 0.000001 0.250009 K\n0.999989 0.999995 0.749988 K\n0.640180 0.640183 0.250001 Li\n0.359810 0.359816 0.750001 Li\n0.640180 0.640183 0.750001 Li\n0.359812 0.359815 0.249999 Li\n0.166771 0.617677 0.499991 Mn\n0.617680 0.166773 0.000007 Mn\n0.382321 0.833263 0.999995 Mn\n0.833255 0.382309 0.500002 Mn\n0.322262 0.677731 0.250005 O\n0.322259 0.677736 0.749996 O\n0.677731 0.322265 0.750000 O\n0.677732 0.322264 0.250001 O\n0.159545 0.294571 0.500003 O\n0.705434 0.840466 0.999998 O\n0.294563 0.159549 0.999999 O\n0.840460 0.705437 0.500000 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "K4 Li4 Mn4 O8",
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{
"id": "mp-759493",
"created_at": "2022-09-04T14:41:57.294641Z",
"structure_string": "Li4 Sb4 P8 O28\n1.0\n10.258914 0.000000 0.000000\n0.000000 6.907358 0.000000\n0.000000 3.359986 8.042112\nLi Sb P O\n4 4 8 28\ndirect\n0.084704 0.749199 0.742773 Li\n0.415296 0.749199 0.242773 Li\n0.584704 0.250801 0.757227 Li\n0.915296 0.250801 0.257227 Li\n0.710369 0.620176 0.882344 Sb\n0.789631 0.620176 0.382344 Sb\n0.210369 0.379824 0.617656 Sb\n0.289631 0.379824 0.117656 Sb\n0.334202 0.969169 0.797324 P\n0.165798 0.969169 0.297324 P\n0.402905 0.651425 0.670666 P\n0.097095 0.651425 0.170666 P\n0.902905 0.348575 0.829334 P\n0.597095 0.348575 0.329334 P\n0.834202 0.030831 0.702676 P\n0.665798 0.030831 0.202676 P\n0.186948 0.018151 0.755115 O\n0.372291 0.809248 0.964321 O\n0.894327 0.808558 0.755043 O\n0.388446 0.889024 0.652651 O\n0.313052 0.018151 0.255115 O\n0.127709 0.809248 0.464321 O\n0.107765 0.627491 0.005932 O\n0.605673 0.808558 0.255043 O\n0.111554 0.889024 0.152651 O\n0.276658 0.535212 0.771152 O\n0.392235 0.627491 0.505932 O\n0.528112 0.561670 0.769028 O\n0.028112 0.438330 0.730972 O\n0.776658 0.464788 0.728848 O\n0.223342 0.535212 0.271152 O\n0.971888 0.561670 0.269028 O\n0.471888 0.438330 0.230972 O\n0.607765 0.372509 0.494068 O\n0.723342 0.464788 0.228848 O\n0.888446 0.110976 0.847349 O\n0.394327 0.191442 0.744957 O\n0.892235 0.372509 0.994068 O\n0.872291 0.190752 0.535679 O\n0.686948 0.981849 0.744885 O\n0.611554 0.110976 0.347349 O\n0.105673 0.191442 0.244957 O\n0.627709 0.190752 0.035679 O\n0.813052 0.981849 0.244885 O\n",
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},
{
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"id": "mp-555676",
"created_at": "2022-09-04T14:43:15.176609Z",
"structure_string": "Si8 O16\n1.0\n4.521437 0.000000 0.000000\n0.000000 8.271913 0.000000\n0.000000 0.000000 9.475300\nSi O\n8 16\ndirect\n0.201642 0.165622 0.098997 Si\n0.701642 0.334378 0.598997 Si\n0.201642 0.834378 0.901003 Si\n0.298358 0.665622 0.598997 Si\n0.298358 0.334378 0.401003 Si\n0.798358 0.165622 0.901003 Si\n0.798358 0.834378 0.098997 Si\n0.701642 0.665622 0.401003 Si\n0.500000 0.216467 0.500000 O\n0.500000 0.148535 0.000000 O\n0.000000 0.283533 0.000000 O\n0.000000 0.351465 0.500000 O\n0.500000 0.500000 0.363426 O\n0.500000 0.851465 0.000000 O\n0.000000 0.000000 0.136574 O\n0.000000 0.648535 0.500000 O\n0.000000 0.716467 0.000000 O\n0.500000 0.500000 0.636574 O\n0.250000 0.250000 0.250000 O\n0.500000 0.783533 0.500000 O\n0.250000 0.750000 0.750000 O\n0.000000 0.000000 0.863426 O\n0.750000 0.750000 0.250000 O\n0.750000 0.250000 0.750000 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.2522919217901656,
"density_atomic": 0.0677229442149709,
"volume": 354.38506518289466,
"volume_molar": 8.892319774054863,
"formula_full": "Si8 O16",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -195.00809255,
"energy_per_atom": -8.125337189583332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.01609255,
"band_gap": 4.9651000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.445000Z",
"spacegroup": 48
}
]
}