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{
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"results": [
{
"id": "mp-1175791",
"created_at": "2022-09-04T14:40:25.768451Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.920904 0.000000 0.000000\n2.769734 7.178761 0.000000\n2.874456 2.456743 6.744345\nLi Mn Co O\n9 2 5 16\ndirect\n0.382040 0.616577 0.126869 Li\n0.241089 0.249159 0.258111 Li\n0.629359 0.373292 0.879126 Li\n0.500443 0.004392 0.996693 Li\n0.873631 0.129468 0.614209 Li\n0.753018 0.747060 0.746877 Li\n0.110668 0.883408 0.379779 Li\n0.003596 0.497813 0.501235 Li\n0.750567 0.248752 0.250848 Li\n0.996850 0.002062 0.001436 Mn\n0.877303 0.620809 0.126939 Mn\n0.627452 0.877070 0.373742 Co\n0.508582 0.490887 0.499326 Co\n0.384538 0.127574 0.615197 Co\n0.247907 0.754784 0.740893 Co\n0.120552 0.371716 0.882368 Co\n0.005997 0.756261 0.226810 O\n0.868284 0.395501 0.363845 O\n0.223544 0.510458 0.003001 O\n0.123090 0.125157 0.104236 O\n0.488857 0.256696 0.747560 O\n0.342546 0.892117 0.866533 O\n0.726040 0.991218 0.500590 O\n0.604300 0.639153 0.611895 O\n0.764115 0.511171 0.004610 O\n0.657580 0.100176 0.130332 O\n0.000144 0.236409 0.767821 O\n0.887026 0.867159 0.891230 O\n0.250014 0.995515 0.503707 O\n0.135970 0.614143 0.638246 O\n0.540481 0.742347 0.250130 O\n0.374419 0.371699 0.395798 O\n",
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"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.18804155599129,
"density_atomic": 0.1116278823257977,
"volume": 286.6667299716807,
"volume_molar": 5.394835622182412,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
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"updated_at": "2021-11-28T01:35:01.155000Z",
"spacegroup": 1
},
{
"id": "mp-1236436",
"created_at": "2022-09-04T14:40:25.645055Z",
"structure_string": "K2 Ba1 Li1 Co1 N6 O12\n1.0\n6.823073 0.480047 -3.144920\n-2.210621 6.685867 -3.878353\n0.466199 -0.222165 7.269569\nK Ba Li Co N O\n2 1 1 1 6 12\ndirect\n0.365438 0.829821 0.619769 K\n0.722128 0.256570 0.469820 K\n0.463443 0.493556 0.982361 Ba\n0.949686 0.538107 0.173496 Li\n0.985168 0.997535 0.992518 Co\n0.195845 0.825445 0.016234 N\n0.774501 0.161413 0.964473 N\n0.164436 0.208342 0.395297 N\n0.852753 0.789469 0.602834 N\n0.164706 0.207580 0.005880 N\n0.808054 0.806531 0.014142 N\n0.669038 0.149119 0.773992 O\n0.790856 0.327923 0.156322 O\n0.224782 0.701956 0.834429 O\n0.281595 0.817456 0.196607 O\n0.316735 0.167261 0.970788 O\n0.676943 0.688082 0.493104 O\n0.822508 0.626521 0.955709 O\n0.667104 0.860621 0.070232 O\n0.940981 0.765575 0.474233 O\n0.340014 0.302119 0.481236 O\n0.107765 0.221176 0.545345 O\n0.153021 0.391757 0.086179 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
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"Ba",
"Li",
"Co",
"N",
"O"
],
"chemical_system": "Ba-Co-K-Li-N-O",
"density": 2.715669520289066,
"density_atomic": 0.06747838799126692,
"volume": 340.84987333984134,
"volume_molar": 8.924547457742154,
"formula_full": "K2 Ba1 Li1 Co1 N6 O12",
"formula_reduced": "K2BaLiCo(NO2)6",
"formula_anonymous": "ABCD2E6F12",
"energy": -150.4553131,
"energy_per_atom": -6.541535352173914,
"energy_above_hull": null,
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"energy_uncorrected": -140.5733131,
"band_gap": 1.1227,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.145000Z",
"spacegroup": 1
},
{
"id": "mp-849713",
"created_at": "2022-09-04T14:40:25.662239Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.612823 -0.007969 -0.016937\n-0.008804 5.635948 0.007441\n-0.049992 0.021101 15.378451\nMn O F\n12 14 10\ndirect\n0.035326 0.175856 0.406024 Mn\n0.022080 0.834429 0.245210 Mn\n0.990415 0.153233 0.079054 Mn\n0.010073 0.169318 0.746755 Mn\n0.982024 0.851152 0.580681 Mn\n0.051053 0.853802 0.913253 Mn\n0.495758 0.347423 0.586300 Mn\n0.487622 0.354010 0.925609 Mn\n0.497696 0.365969 0.255736 Mn\n0.497727 0.653391 0.085614 Mn\n0.517034 0.622877 0.419587 Mn\n0.485621 0.638409 0.756011 Mn\n0.237156 0.113984 0.299167 O\n0.202912 0.110308 0.635488 O\n0.235388 0.115614 0.971649 O\n0.208320 0.888540 0.133672 O\n0.227889 0.891033 0.804497 O\n0.286345 0.599441 0.314305 O\n0.290489 0.385891 0.475895 O\n0.282276 0.395975 0.816845 O\n0.287155 0.614934 0.976530 O\n0.716448 0.378758 0.030949 O\n0.715267 0.616875 0.194954 O\n0.729255 0.384040 0.358112 O\n0.728397 0.612081 0.528865 O\n0.712984 0.385704 0.695445 O\n0.256637 0.878907 0.467247 F\n0.243700 0.384755 0.150295 F\n0.227854 0.619791 0.640985 F\n0.763508 0.616434 0.868210 F\n0.740984 0.126791 0.192276 F\n0.777667 0.105725 0.515394 F\n0.782491 0.868078 0.360244 F\n0.777317 0.879835 0.013662 F\n0.767779 0.128708 0.859640 F\n0.729355 0.877928 0.695841 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.457625253996057,
"density_atomic": 0.09004576157918115,
"volume": 399.79671856452273,
"volume_molar": 6.687866984949059,
"formula_full": "Mn12 O14 F10",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -277.89817182,
"energy_per_atom": -7.719393661666667,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:52.258000Z",
"spacegroup": 1
},
{
"id": "mp-1235138",
"created_at": "2022-09-04T14:40:25.704526Z",
"structure_string": "Rb2 Li1 Pr2 W4 O16\n1.0\n4.213492 5.311504 -3.495893\n4.582281 -5.675146 -3.601560\n0.132766 -0.075423 -7.593402\nRb Li Pr W O\n2 1 2 4 16\ndirect\n0.751267 0.150024 0.803600 Rb\n0.225414 0.845342 0.229749 Rb\n0.010490 0.473913 0.370032 Li\n0.245035 0.794265 0.745147 Pr\n0.762065 0.206065 0.263465 Pr\n0.291739 0.320773 0.699436 W\n0.692795 0.681858 0.293028 W\n0.694933 0.682547 0.788110 W\n0.318145 0.304679 0.198858 W\n0.364778 0.265792 0.933031 O\n0.629967 0.735221 0.064422 O\n0.764563 0.616104 0.558865 O\n0.235928 0.384164 0.446888 O\n0.624298 0.910079 0.642745 O\n0.382208 0.079664 0.358821 O\n0.040365 0.346856 0.874923 O\n0.957952 0.654900 0.136213 O\n0.403599 0.621866 0.540180 O\n0.599461 0.386210 0.459334 O\n0.376227 0.587624 0.973948 O\n0.641153 0.415658 0.020875 O\n0.249090 0.066346 0.788234 O\n0.751347 0.931038 0.216414 O\n0.959134 0.770935 0.694544 O\n0.028048 0.259744 0.315802 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Rb",
"Li",
"Pr",
"W",
"O"
],
"chemical_system": "Li-O-Pr-Rb-W",
"density": 6.669395540275783,
"density_atomic": 0.06919860079464406,
"volume": 361.2789812642424,
"volume_molar": 8.702691515210683,
"formula_full": "Rb2 Li1 Pr2 W4 O16",
"formula_reduced": "Rb2LiPr2(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -209.06425091,
"energy_per_atom": -8.3625700364,
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"updated_at": "2021-11-28T01:34:58.922000Z",
"spacegroup": 1
},
{
"id": "mp-763968",
"created_at": "2022-09-04T14:40:25.691523Z",
"structure_string": "Li4 V3 Ni3 Te2 O16\n1.0\n5.881938 0.000000 0.000000\n-2.936121 5.246706 0.000000\n-0.026286 -0.062427 10.229523\nLi V Ni Te O\n4 3 3 2 16\ndirect\n0.658815 0.316351 0.095149 Li\n0.005717 0.013516 0.014777 Li\n0.999809 0.002322 0.504609 Li\n0.338917 0.670087 0.595765 Li\n0.841029 0.196635 0.779571 V\n0.341427 0.185249 0.778075 V\n0.179091 0.358997 0.265863 V\n0.831230 0.668584 0.794876 Ni\n0.658538 0.828138 0.284510 Ni\n0.169962 0.828479 0.284924 Ni\n0.670814 0.338894 0.485384 Te\n0.353940 0.707655 0.003775 Te\n0.836191 0.167570 0.395690 O\n0.527137 0.025066 0.680274 O\n0.670217 0.315239 0.892437 O\n0.992858 0.003514 0.692468 O\n0.013771 0.027489 0.199662 O\n0.332109 0.167319 0.396989 O\n0.985791 0.470380 0.682075 O\n0.484154 0.468440 0.685434 O\n0.133039 0.288747 0.889361 O\n0.836765 0.673442 0.401645 O\n0.468243 0.485791 0.168791 O\n0.016306 0.485837 0.169846 O\n0.311856 0.622827 0.389668 O\n0.682978 0.857568 0.908497 O\n0.479098 0.959388 0.146995 O\n0.180496 0.866478 0.905051 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Ni",
"Te",
"O"
],
"chemical_system": "Li-Ni-O-Te-V",
"density": 4.564947260609245,
"density_atomic": 0.0886942522462729,
"volume": 315.69125722210043,
"volume_molar": 6.789775670331625,
"formula_full": "Li4 V3 Ni3 Te2 O16",
"formula_reduced": "Li4V3Ni3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -192.69838389,
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"updated_at": "2021-11-28T01:34:54.291000Z",
"spacegroup": 1
},
{
"id": "mp-703866",
"created_at": "2022-09-04T14:40:25.727145Z",
"structure_string": "Bi4 Te14 Cl16\n1.0\n5.598708 0.000000 0.000000\n-1.524775 13.467060 0.000000\n-1.415844 -3.891916 14.956024\nBi Te Cl\n4 14 16\ndirect\n0.794312 0.258938 0.277282 Bi\n0.210185 0.743919 0.728081 Bi\n0.903293 0.594789 0.388717 Bi\n0.086725 0.409352 0.609039 Bi\n0.812776 0.981825 0.559624 Te\n0.191134 0.020328 0.435618 Te\n0.458924 0.807500 0.166168 Te\n0.528183 0.190363 0.830696 Te\n0.168042 0.958790 0.154063 Te\n0.833617 0.046963 0.849877 Te\n0.771973 0.835177 0.033090 Te\n0.223183 0.160005 0.964219 Te\n0.053607 0.651357 0.049125 Te\n0.944420 0.353057 0.955625 Te\n0.350859 0.490790 0.071079 Te\n0.652696 0.509525 0.934076 Te\n0.556181 0.143792 0.561645 Te\n0.437808 0.854638 0.439019 Te\n0.799610 0.155224 0.113790 Cl\n0.202986 0.844621 0.888208 Cl\n0.345142 0.275598 0.229088 Cl\n0.651344 0.722083 0.769283 Cl\n0.911314 0.451166 0.225020 Cl\n0.092690 0.553563 0.775669 Cl\n0.842375 0.741731 0.535037 Cl\n0.159444 0.263894 0.463518 Cl\n0.729368 0.426353 0.443727 Cl\n0.273844 0.579588 0.561650 Cl\n0.478134 0.601599 0.329158 Cl\n0.534148 0.396313 0.672246 Cl\n0.017768 0.754438 0.312549 Cl\n0.994422 0.245515 0.688329 Cl\n0.352811 0.921760 0.690779 Cl\n0.650819 0.079969 0.306142 Cl\n",
"nsites": 34,
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"elements": [
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"Te",
"Cl"
],
"chemical_system": "Bi-Cl-Te",
"density": 4.696825388129456,
"density_atomic": 0.030151029880516933,
"volume": 1127.6563399239044,
"volume_molar": 19.973250611553414,
"formula_full": "Bi4 Te14 Cl16",
"formula_reduced": "Bi2Te7Cl8",
"formula_anonymous": "A2B7C8",
"energy": -116.96490056,
"energy_per_atom": -3.4401441341176473,
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"spacegroup": 1
},
{
"id": "mp-1199154",
"created_at": "2022-09-04T14:40:25.802369Z",
"structure_string": "P2 H24 C6 N12 O10 F2\n1.0\n6.815973 -0.013378 -0.207433\n-1.350057 8.125601 -1.616836\n-0.155015 -0.027598 10.285346\nP H C N O F\n2 24 6 12 10 2\ndirect\n0.460624 0.873056 0.269852 P\n0.591414 0.870951 0.706205 P\n0.386533 0.826247 0.472865 H\n0.687724 0.468377 0.968100 H\n0.615050 0.252845 0.937807 H\n0.199280 0.460073 0.995753 H\n0.009547 0.589639 0.002043 H\n0.846617 0.093075 0.918650 H\n0.317269 0.970874 0.929084 H\n0.060927 0.909495 0.946727 H\n0.995889 0.561416 0.327660 H\n0.799184 0.680622 0.314283 H\n0.469611 0.548871 0.327628 H\n0.420229 0.336377 0.304514 H\n0.657696 0.188990 0.304718 H\n0.134539 0.077151 0.294907 H\n0.872638 0.005516 0.278328 H\n0.052069 0.181018 0.627822 H\n0.249787 0.059327 0.624187 H\n0.571433 0.189647 0.628422 H\n0.631232 0.401847 0.649499 H\n0.395947 0.555939 0.664452 H\n0.178330 0.735388 0.655790 H\n0.919913 0.670538 0.665987 H\n0.742147 0.771511 0.069981 H\n0.723586 0.747841 0.912526 H\n0.916405 0.343171 0.968675 C\n0.161983 0.158263 0.952519 C\n0.717477 0.437449 0.316227 C\n0.971821 0.259538 0.308045 C\n0.330721 0.305466 0.637924 C\n0.080299 0.486605 0.652997 C\n0.724320 0.354039 0.961338 N\n0.054581 0.477947 0.993911 N\n0.966030 0.189459 0.952412 N\n0.177211 0.998032 0.937441 N\n0.849022 0.574702 0.326325 N\n0.522724 0.440410 0.313095 N\n0.774369 0.287356 0.308634 N\n0.992008 0.100614 0.292450 N\n0.198405 0.168323 0.625755 N\n0.524457 0.299683 0.638106 N\n0.276493 0.456947 0.650495 N\n0.062163 0.646222 0.666684 N\n0.361920 0.771585 0.371691 O\n0.438373 0.051703 0.299908 O\n0.665485 0.833321 0.240165 O\n0.406812 0.890134 0.621085 O\n0.616679 0.692446 0.699571 O\n0.616103 0.976742 0.845553 O\n0.309513 0.270290 0.963556 O\n0.115899 0.374988 0.321087 O\n0.934898 0.373295 0.645672 O\n0.799108 0.722786 0.987593 O\n0.317500 0.783879 0.139731 F\n0.776820 0.947625 0.629695 F\n",
"nsites": 56,
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"elements": [
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],
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"formula_full": "P2 H24 C6 N12 O10 F2",
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"energy": -357.92377201,
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},
{
"id": "mp-1235838",
"created_at": "2022-09-04T14:40:27.895435Z",
"structure_string": "Li1 Tl6 C2 O6 F2\n1.0\n6.087252 -0.148537 -0.063709\n-0.113952 6.262747 -4.321339\n-0.108454 0.152148 9.160775\nLi Tl C O F\n1 6 2 6 2\ndirect\n0.765810 0.825334 0.441472 Li\n0.252424 0.643308 0.444271 Tl\n0.725361 0.009570 0.865020 Tl\n0.765652 0.322667 0.570593 Tl\n0.259932 0.037526 0.241365 Tl\n0.245910 0.238588 0.794890 Tl\n0.751594 0.678432 0.048198 Tl\n0.298786 0.647332 0.793481 C\n0.717459 0.385519 0.261679 C\n0.339839 0.663685 0.942330 O\n0.302897 0.814291 0.788434 O\n0.254557 0.460043 0.651499 O\n0.689824 0.392286 0.123879 O\n0.703715 0.203927 0.244831 O\n0.758749 0.559073 0.416313 O\n0.029971 0.958497 0.466192 F\n0.543769 0.901588 0.355553 F\n",
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"elements": [
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"formula_full": "Li9 Mn2 Co5 O16",
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}