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{
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"results": [
{
"id": "mp-560718",
"created_at": "2022-09-04T14:43:52.565235Z",
"structure_string": "Te4 H48 Au4 C16 S12 N4\n1.0\n19.458867 0.000000 0.000000\n0.000000 6.794451 0.000000\n0.000000 1.776193 9.238583\nTe H Au C S N\n4 48 4 16 12 4\ndirect\n0.856362 0.010524 0.628326 Te\n0.143638 0.989476 0.371674 Te\n0.356362 0.989476 0.871674 Te\n0.643638 0.010524 0.128326 Te\n0.374303 0.861506 0.286728 H\n0.203976 0.647282 0.706250 H\n0.552535 0.292499 0.735129 H\n0.718983 0.272093 0.559576 H\n0.721454 0.536275 0.478416 H\n0.874303 0.138494 0.213272 H\n0.609645 0.680962 0.439937 H\n0.625697 0.138494 0.713272 H\n0.039408 0.419682 0.945289 H\n0.792523 0.616820 0.216532 H\n0.296024 0.647282 0.206250 H\n0.947465 0.292499 0.235129 H\n0.635646 0.518854 0.826902 H\n0.796024 0.352718 0.293750 H\n0.292523 0.383180 0.283468 H\n0.278546 0.463725 0.521584 H\n0.703976 0.352718 0.793750 H\n0.207477 0.383180 0.783468 H\n0.400146 0.257413 0.384478 H\n0.430300 0.776427 0.437241 H\n0.161649 0.628697 0.086431 H\n0.960592 0.580318 0.054711 H\n0.569700 0.223573 0.562759 H\n0.890355 0.680962 0.939937 H\n0.599854 0.742587 0.615522 H\n0.281017 0.727907 0.440424 H\n0.125697 0.861506 0.786728 H\n0.838351 0.371303 0.913569 H\n0.460592 0.419682 0.445289 H\n0.364354 0.481146 0.173098 H\n0.447465 0.707501 0.264871 H\n0.218983 0.727907 0.940424 H\n0.109645 0.319038 0.060063 H\n0.930300 0.223573 0.062759 H\n0.707477 0.616820 0.716532 H\n0.135646 0.481146 0.673098 H\n0.052535 0.707501 0.764871 H\n0.661649 0.371303 0.413569 H\n0.338351 0.628697 0.586431 H\n0.390355 0.319038 0.560063 H\n0.099854 0.257413 0.884478 H\n0.221454 0.463725 0.021584 H\n0.864354 0.518854 0.326902 H\n0.069700 0.776427 0.937241 H\n0.778546 0.536275 0.978416 H\n0.781017 0.272093 0.059576 H\n0.900146 0.742587 0.115522 H\n0.539408 0.580318 0.554711 H\n0.024674 0.236166 0.559846 Au\n0.975326 0.763834 0.440154 Au\n0.475326 0.236166 0.059846 Au\n0.524674 0.763834 0.940154 Au\n0.811047 0.403143 0.008628 C\n0.188953 0.596857 0.991372 C\n0.673802 0.486401 0.748578 C\n0.092644 0.738325 0.839501 C\n0.406615 0.374821 0.448393 C\n0.093385 0.374821 0.948393 C\n0.593385 0.625179 0.551607 C\n0.326198 0.513599 0.251422 C\n0.173802 0.513599 0.751422 C\n0.907356 0.261675 0.160499 C\n0.592644 0.261675 0.660499 C\n0.688953 0.403143 0.508628 C\n0.311047 0.596857 0.491372 C\n0.826198 0.486401 0.248578 C\n0.407356 0.738325 0.339501 C\n0.906615 0.625179 0.051607 C\n0.228388 0.042017 0.196819 S\n0.450931 0.860610 0.746343 S\n0.395566 0.328200 0.876287 S\n0.604434 0.671800 0.123713 S\n0.728388 0.957983 0.303181 S\n0.049069 0.860610 0.246343 S\n0.895566 0.671800 0.623713 S\n0.104434 0.328200 0.376287 S\n0.271612 0.042017 0.696819 S\n0.549069 0.139390 0.253657 S\n0.771612 0.957983 0.803181 S\n0.950931 0.139390 0.753657 S\n0.136856 0.554977 0.882884 N\n0.363144 0.554977 0.382884 N\n0.863144 0.445023 0.117116 N\n0.636856 0.445023 0.617116 N\n",
"nsites": 88,
"nelements": 6,
"elements": [
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"H",
"Au",
"C",
"S",
"N"
],
"chemical_system": "Au-C-H-N-S-Te",
"density": 2.69125486874449,
"density_atomic": 0.0720452556200164,
"volume": 1221.4544766713393,
"volume_molar": 8.358830443689707,
"formula_full": "Te4 H48 Au4 C16 S12 N4",
"formula_reduced": "TeH12AuC4S3N",
"formula_anonymous": "ABCD3E4F12",
"energy": -438.37741151,
"energy_per_atom": -4.981561494431818,
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"energy_uncorrected": -429.20941151000005,
"band_gap": 2.0282,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.529000Z",
"spacegroup": 14
},
{
"id": "mp-849269",
"created_at": "2022-09-04T14:43:52.572871Z",
"structure_string": "Li3 Mn4 B4 O12\n1.0\n-5.217558 0.000000 0.000000\n2.246148 5.446529 0.000000\n-0.018441 -2.349964 -8.863093\nLi Mn B O\n3 4 4 12\ndirect\n0.753482 0.680374 0.685510 Li\n0.253323 0.348053 0.311136 Li\n0.742655 0.315103 0.805314 Li\n0.785689 0.763761 0.372847 Mn\n0.279931 0.754586 0.889770 Mn\n0.732266 0.251288 0.116736 Mn\n0.219277 0.243073 0.622036 Mn\n0.766947 0.735445 0.034708 B\n0.275717 0.743116 0.547815 B\n0.730964 0.260516 0.455020 B\n0.223680 0.256419 0.964371 B\n0.601244 0.877560 0.071201 O\n0.057639 0.830219 0.570240 O\n0.377989 0.711401 0.411252 O\n0.815715 0.620710 0.142900 O\n0.375816 0.678982 0.667972 O\n0.119520 0.266600 0.101692 O\n0.857074 0.695459 0.893986 O\n0.624306 0.322663 0.337660 O\n0.121177 0.327198 0.850388 O\n0.640432 0.298169 0.597703 O\n0.948348 0.175632 0.429338 O\n0.445075 0.175158 0.937405 O\n",
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"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1369822239462333,
"density_atomic": 0.09131779657529043,
"volume": 251.86766284966998,
"volume_molar": 6.594706602491024,
"formula_full": "Li3 Mn4 B4 O12",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -185.19794179,
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"updated_at": "2021-11-28T01:36:21.548000Z",
"spacegroup": 1
},
{
"id": "mp-1176181",
"created_at": "2022-09-04T14:43:52.585695Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.985108 0.000000 0.000000\n-1.326910 4.935871 0.000000\n-1.080551 -0.877493 19.546896\nLi Mn Co O\n9 2 5 16\ndirect\n0.327718 0.570745 0.064597 Li\n0.935117 0.688888 0.188405 Li\n0.562849 0.811227 0.313088 Li\n0.188261 0.937835 0.437619 Li\n0.812876 0.065293 0.561300 Li\n0.444681 0.184449 0.689667 Li\n0.058450 0.302681 0.813419 Li\n0.659611 0.428477 0.930266 Li\n0.393472 0.892654 0.874847 Li\n0.992928 0.001190 0.996975 Mn\n0.121465 0.626763 0.626482 Mn\n0.618695 0.117626 0.125542 Co\n0.252355 0.247118 0.249296 Co\n0.875805 0.375759 0.374413 Co\n0.496952 0.501021 0.499602 Co\n0.766202 0.753169 0.755950 Co\n0.621162 0.243176 0.033012 O\n0.307930 0.383286 0.157138 O\n0.894449 0.514859 0.283144 O\n0.513588 0.640036 0.408525 O\n0.132742 0.764504 0.533714 O\n0.805596 0.887638 0.662817 O\n0.433616 0.004183 0.778593 O\n0.037624 0.160091 0.914319 O\n0.943436 0.864268 0.092716 O\n0.615553 0.986790 0.215551 O\n0.235979 0.109668 0.339853 O\n0.854887 0.234889 0.464626 O\n0.431557 0.354390 0.589659 O\n0.076363 0.488091 0.716964 O\n0.716434 0.599377 0.834316 O\n0.371642 0.759858 0.973587 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.168565437017835,
"density_atomic": 0.11110876667523265,
"volume": 288.00607690601925,
"volume_molar": 5.42004104644823,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.81717448,
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"updated_at": "2021-11-28T01:36:21.022000Z",
"spacegroup": 1
},
{
"id": "mp-1199962",
"created_at": "2022-09-04T14:43:52.572595Z",
"structure_string": "Pt8 N32 O48\n1.0\n9.591645 0.000000 0.000000\n0.000000 10.034621 0.000000\n0.000000 0.000000 13.651710\nPt N O\n8 32 48\ndirect\n0.617462 0.115205 0.413510 Pt\n0.117462 0.384795 0.586490 Pt\n0.382538 0.615205 0.086490 Pt\n0.882538 0.884795 0.913510 Pt\n0.382538 0.884795 0.586490 Pt\n0.882538 0.615205 0.413510 Pt\n0.617462 0.384795 0.913510 Pt\n0.117462 0.115205 0.086490 Pt\n0.546694 0.193955 0.520434 N\n0.046694 0.306045 0.479566 N\n0.453306 0.693955 0.979566 N\n0.953306 0.806045 0.020434 N\n0.453306 0.806045 0.479566 N\n0.953306 0.693955 0.520434 N\n0.546694 0.306045 0.020434 N\n0.046694 0.193955 0.979566 N\n0.510308 0.133330 0.309777 N\n0.010308 0.366670 0.690222 N\n0.489692 0.633330 0.190223 N\n0.989692 0.866670 0.809778 N\n0.489692 0.866670 0.690222 N\n0.989692 0.633330 0.309777 N\n0.510308 0.366670 0.809778 N\n0.010308 0.133330 0.190223 N\n0.747916 0.916380 0.283142 N\n0.247916 0.583620 0.716858 N\n0.252084 0.416380 0.216858 N\n0.752084 0.083620 0.783142 N\n0.252084 0.083620 0.716858 N\n0.752084 0.416380 0.283142 N\n0.747916 0.583620 0.783142 N\n0.247916 0.916380 0.216858 N\n0.829276 0.008849 0.554005 N\n0.329276 0.491151 0.445995 N\n0.170724 0.508849 0.945995 N\n0.670724 0.991151 0.054005 N\n0.170724 0.991151 0.445995 N\n0.670724 0.508849 0.554005 N\n0.829276 0.491151 0.054005 N\n0.329276 0.008849 0.945995 N\n0.766618 0.044273 0.310232 O\n0.266618 0.455727 0.689768 O\n0.233382 0.544273 0.189768 O\n0.733382 0.955727 0.810232 O\n0.233382 0.955727 0.689768 O\n0.733382 0.544273 0.310232 O\n0.766618 0.455727 0.810232 O\n0.266618 0.044273 0.189768 O\n0.651168 0.851445 0.319456 O\n0.151168 0.648555 0.680544 O\n0.348832 0.351445 0.180544 O\n0.848832 0.148555 0.819456 O\n0.348832 0.148555 0.680544 O\n0.848832 0.351445 0.319456 O\n0.651168 0.648555 0.819456 O\n0.151168 0.851445 0.180544 O\n0.833889 0.874608 0.222996 O\n0.333889 0.625392 0.777004 O\n0.166111 0.374608 0.277004 O\n0.666111 0.125392 0.722996 O\n0.166111 0.125392 0.777004 O\n0.666111 0.374608 0.222996 O\n0.833889 0.625392 0.722996 O\n0.333889 0.874608 0.277004 O\n0.804085 0.120635 0.503134 O\n0.304085 0.379365 0.496866 O\n0.195915 0.620635 0.996866 O\n0.695915 0.879365 0.003134 O\n0.195915 0.879365 0.496866 O\n0.695915 0.620635 0.503134 O\n0.804085 0.379365 0.003134 O\n0.304085 0.120635 0.996866 O\n0.933066 0.010625 0.606849 O\n0.433066 0.489375 0.393151 O\n0.066934 0.510625 0.893151 O\n0.566934 0.989375 0.106849 O\n0.066934 0.989375 0.393151 O\n0.566934 0.510625 0.606849 O\n0.933066 0.489375 0.106849 O\n0.433066 0.010625 0.893151 O\n0.747391 0.913193 0.544172 O\n0.247391 0.586807 0.455828 O\n0.252609 0.413193 0.955828 O\n0.752609 0.086807 0.044172 O\n0.252609 0.086807 0.455828 O\n0.752609 0.413193 0.544172 O\n0.747391 0.586807 0.044172 O\n0.247391 0.913193 0.955828 O\n",
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"volume": 1313.9569149352933,
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"formula_full": "Pt8 N32 O48",
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"updated_at": "2021-11-28T01:36:21.079000Z",
"spacegroup": 61
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{
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"structure_string": "Co8 P4\n1.0\n3.509531 0.000000 0.000000\n0.000000 5.519077 0.000000\n0.000000 0.000000 6.591204\nCo P\n8 4\ndirect\n0.750000 0.032102 0.667519 Co\n0.250000 0.967898 0.332481 Co\n0.750000 0.532102 0.832481 Co\n0.250000 0.467898 0.167519 Co\n0.250000 0.355569 0.565169 Co\n0.750000 0.644431 0.434831 Co\n0.250000 0.855569 0.934831 Co\n0.750000 0.144431 0.065169 Co\n0.250000 0.748750 0.621352 P\n0.750000 0.251250 0.378648 P\n0.250000 0.248750 0.878648 P\n0.750000 0.751250 0.121352 P\n",
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"density": 7.743706856846986,
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{
"id": "mp-1179262",
"created_at": "2022-09-04T14:43:52.582966Z",
"structure_string": "Sr4 Cd2 W2 O12\n1.0\n5.894167 0.000000 0.000000\n0.000000 5.952900 0.000000\n0.000000 0.000000 8.348681\nSr Cd W O\n4 2 2 12\ndirect\n0.000000 0.515683 0.254314 Sr\n0.500000 0.990286 0.248567 Sr\n0.000000 0.515683 0.745686 Sr\n0.500000 0.990286 0.751433 Sr\n0.500000 0.471496 0.000000 Cd\n0.000000 0.998092 0.500000 Cd\n0.000000 0.967796 0.000000 W\n0.500000 0.491066 0.500000 W\n0.268768 0.725123 0.500000 O\n0.264690 0.262842 0.500000 O\n0.000000 0.958769 0.232904 O\n0.000000 0.958769 0.767096 O\n0.500000 0.485266 0.732465 O\n0.222964 0.724127 0.000000 O\n0.731232 0.725123 0.500000 O\n0.777036 0.724127 0.000000 O\n0.755315 0.183679 0.000000 O\n0.735310 0.262842 0.500000 O\n0.500000 0.485266 0.267535 O\n0.244685 0.183679 0.000000 O\n",
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"formula_full": "Sr4 Cd2 W2 O12",
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{
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"structure_string": "Nd4 Pt4 O14\n1.0\n0.000000 5.260111 5.260111\n5.260111 0.000000 5.260111\n5.260111 5.260111 0.000000\nNd Pt O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Nd\n0.625000 0.125000 0.625000 Nd\n0.125000 0.625000 0.625000 Nd\n0.625000 0.625000 0.625000 Nd\n0.125000 0.125000 0.625000 Pt\n0.125000 0.625000 0.125000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.125000 Pt\n0.500000 0.500000 0.500000 O\n0.750000 0.750000 0.750000 O\n0.460526 0.039474 0.460526 O\n0.210526 0.789474 0.210526 O\n0.460526 0.460526 0.039474 O\n0.039474 0.460526 0.460526 O\n0.460526 0.039474 0.039474 O\n0.039474 0.039474 0.460526 O\n0.039474 0.460526 0.039474 O\n0.789474 0.210526 0.210526 O\n0.210526 0.789474 0.789474 O\n0.789474 0.210526 0.789474 O\n0.210526 0.210526 0.789474 O\n0.789474 0.789474 0.210526 O\n",
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