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{
"count": 146323,
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"results": [
{
"id": "mp-1104245",
"created_at": "2022-09-04T14:43:52.650109Z",
"structure_string": "Yb3 Ga8 Rh3\n1.0\n-2.127256 4.882924 6.298878\n2.127256 -4.882924 6.298878\n2.127256 4.882924 -6.298878\nYb Ga Rh\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Yb\n0.174223 0.174223 0.000000 Yb\n0.825777 0.825777 0.000000 Yb\n0.088859 0.378974 0.709886 Ga\n0.911141 0.621026 0.290114 Ga\n0.669088 0.378974 0.290114 Ga\n0.330912 0.621026 0.709886 Ga\n0.803877 0.166997 0.636880 Ga\n0.196123 0.833003 0.363120 Ga\n0.530117 0.166997 0.363120 Ga\n0.469883 0.833003 0.636880 Ga\n0.000000 0.500000 0.500000 Rh\n0.781837 0.000000 0.781837 Rh\n0.218163 0.000000 0.218163 Rh\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Yb",
"Ga",
"Rh"
],
"chemical_system": "Ga-Rh-Yb",
"density": 8.791651964480975,
"density_atomic": 0.05349400642229532,
"volume": 261.71156240346687,
"volume_molar": 11.257599052237154,
"formula_full": "Yb3 Ga8 Rh3",
"formula_reduced": "Yb3Ga8Rh3",
"formula_anonymous": "A3B3C8",
"energy": -59.94410508,
"energy_per_atom": -4.281721791428572,
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"energy_uncorrected": -59.94410508,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0864313,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.397000Z",
"spacegroup": 71
},
{
"id": "mp-542596",
"created_at": "2022-09-04T14:43:52.522291Z",
"structure_string": "Hg4 Sb16 S32\n1.0\n2.006947 11.150291 0.000000\n-2.006947 11.150291 0.000000\n0.000000 7.501927 29.837972\nHg Sb S\n4 16 32\ndirect\n0.500000 0.500000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.003202 0.996798 0.250000 Hg\n0.996798 0.003202 0.750000 Hg\n0.882187 0.973632 0.118874 Sb\n0.026368 0.117813 0.381126 Sb\n0.117813 0.026368 0.881126 Sb\n0.973632 0.882187 0.618874 Sb\n0.736852 0.834350 0.041791 Sb\n0.165650 0.263148 0.458209 Sb\n0.263148 0.165650 0.958209 Sb\n0.834350 0.736852 0.541791 Sb\n0.523630 0.621387 0.131197 Sb\n0.378613 0.476370 0.368803 Sb\n0.476370 0.378613 0.868803 Sb\n0.621387 0.523630 0.631197 Sb\n0.633991 0.796170 0.208376 Sb\n0.203830 0.366009 0.291624 Sb\n0.366009 0.203830 0.791624 Sb\n0.796170 0.633991 0.708376 Sb\n0.409195 0.408760 0.059828 S\n0.591240 0.590805 0.440172 S\n0.590805 0.591240 0.940172 S\n0.408760 0.409195 0.559828 S\n0.784606 0.848538 0.228687 S\n0.151462 0.215394 0.271313 S\n0.215394 0.151462 0.771313 S\n0.848538 0.784606 0.728687 S\n0.449779 0.473180 0.171347 S\n0.526820 0.550221 0.328653 S\n0.550221 0.526820 0.828653 S\n0.473180 0.449779 0.671347 S\n0.256445 0.296671 0.148683 S\n0.703329 0.743555 0.351317 S\n0.743555 0.703329 0.851317 S\n0.296671 0.256445 0.648683 S\n0.088453 0.093774 0.190252 S\n0.906226 0.911547 0.309748 S\n0.911547 0.906226 0.809748 S\n0.093774 0.088453 0.690252 S\n0.674454 0.693252 0.021675 S\n0.306748 0.325546 0.478325 S\n0.325546 0.306748 0.978325 S\n0.693252 0.674454 0.521675 S\n0.027530 0.050205 0.078678 S\n0.949795 0.972470 0.421322 S\n0.972470 0.949795 0.921322 S\n0.050205 0.027530 0.578678 S\n0.232867 0.215802 0.101308 S\n0.784198 0.767133 0.398692 S\n0.767133 0.784198 0.898692 S\n0.215802 0.232867 0.601308 S\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Hg",
"Sb",
"S"
],
"chemical_system": "Hg-S-Sb",
"density": 4.696006432386886,
"density_atomic": 0.03893874414247089,
"volume": 1335.430845169017,
"volume_molar": 15.465677932410742,
"formula_full": "Hg4 Sb16 S32",
"formula_reduced": "Hg(SbS2)4",
"formula_anonymous": "AB4C8",
"energy": -226.8177043,
"energy_per_atom": -4.361878928846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.7217043,
"band_gap": 1.0267,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.075106,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.369000Z",
"spacegroup": 15
},
{
"id": "mp-1175323",
"created_at": "2022-09-04T14:43:52.541184Z",
"structure_string": "Li14 Mn10 O24\n1.0\n2.958565 0.071005 -0.385797\n-0.161708 9.745879 2.988092\n2.708614 0.145571 14.971492\nLi Mn O\n14 10 24\ndirect\n0.999999 0.000001 0.333317 Li\n0.499998 0.000004 0.833332 Li\n0.490202 0.241393 0.328322 Li\n0.990179 0.241378 0.828323 Li\n0.509787 0.758593 0.338340 Li\n0.009829 0.758625 0.838346 Li\n0.998053 0.746329 0.167455 Li\n0.498040 0.746322 0.667460 Li\n0.001942 0.253654 0.499223 Li\n0.501951 0.253677 0.999214 Li\n0.010043 0.242412 0.172642 Li\n0.510046 0.242387 0.672651 Li\n0.989953 0.757574 0.494025 Li\n0.489953 0.757617 0.994016 Li\n0.000143 0.500073 0.333296 Mn\n0.008805 0.996242 0.996374 Mn\n0.991053 0.003750 0.670297 Mn\n0.001423 0.501566 0.999979 Mn\n0.998609 0.498431 0.666686 Mn\n0.499995 0.500024 0.833296 Mn\n0.508794 0.996234 0.496355 Mn\n0.491020 0.003748 0.170334 Mn\n0.501391 0.501550 0.499980 Mn\n0.498567 0.498418 0.166690 Mn\n0.034743 0.107575 0.431381 O\n0.534718 0.107616 0.931407 O\n0.965280 0.892392 0.235275 O\n0.465296 0.892391 0.735254 O\n0.460995 0.617873 0.247044 O\n0.961001 0.617869 0.747038 O\n0.539061 0.382149 0.419625 O\n0.039069 0.382154 0.919626 O\n0.014674 0.105130 0.090510 O\n0.514694 0.105108 0.590475 O\n0.485324 0.894875 0.076193 O\n0.985349 0.894847 0.576159 O\n0.491109 0.117536 0.242487 O\n0.991096 0.117517 0.742465 O\n0.508919 0.882464 0.424180 O\n0.008915 0.882496 0.924197 O\n0.961583 0.616658 0.082383 O\n0.461588 0.616661 0.582374 O\n0.538393 0.383362 0.084320 O\n0.038402 0.383362 0.584314 O\n0.963682 0.619938 0.412953 O\n0.463671 0.619945 0.912956 O\n0.036325 0.380042 0.253714 O\n0.536341 0.380038 0.753710 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.877416398710023,
"density_atomic": 0.10876012752917308,
"volume": 441.33820997152475,
"volume_molar": 5.537085048364495,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.25525311,
"energy_per_atom": -7.067817773125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -306.08725311,
"band_gap": 0.6768000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0013132,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.829000Z",
"spacegroup": 2
},
{
"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": [
"Te",
"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,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -429.20941151000005,
"band_gap": 2.0282,
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"is_magnetic": false,
"total_magnetization": 0.0021271,
"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",
"nsites": 23,
"nelements": 4,
"elements": [
"Li",
"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,
"energy_per_atom": -8.052084425652174,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -170.28194179,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 19.0023479,
"is_theoretical": true,
"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,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"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,
"energy_per_atom": -6.4942867025,
"energy_above_hull": null,
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"energy_uncorrected": -185.29917448,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 13.9674223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.022000Z",
"spacegroup": 1
},
{
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