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{
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"results": [
{
"id": "mp-753899",
"created_at": "2022-09-04T14:42:07.287942Z",
"structure_string": "Li4 Fe4 C8 O24\n1.0\n2.349516 -5.276647 0.001480\n4.698586 4.229777 3.931804\n-4.698656 -2.093175 7.866554\nLi Fe C O\n4 4 8 24\ndirect\n0.999911 0.000021 0.500010 Li\n0.500081 0.499973 0.749991 Li\n0.999909 0.000013 0.000012 Li\n0.500084 0.499983 0.249981 Li\n0.000044 0.500139 0.499978 Fe\n0.499871 0.999999 0.750051 Fe\n0.000167 0.500064 0.999903 Fe\n0.499915 0.999950 0.250035 Fe\n0.011650 0.744058 0.749990 C\n0.511791 0.244279 0.999958 C\n0.011645 0.744065 0.249979 C\n0.511789 0.244282 0.499954 C\n0.988157 0.255835 0.250071 C\n0.488441 0.755807 0.499981 C\n0.988147 0.255839 0.750071 C\n0.488440 0.755810 0.999989 C\n0.998571 0.264145 0.612335 O\n0.498747 0.763989 0.862220 O\n0.998568 0.264118 0.112323 O\n0.498749 0.764002 0.362203 O\n0.652447 0.387206 0.437735 O\n0.152555 0.886963 0.687776 O\n0.652451 0.387212 0.937751 O\n0.152555 0.886971 0.187765 O\n0.876736 0.611539 0.674507 O\n0.377023 0.111696 0.924387 O\n0.876725 0.611545 0.174513 O\n0.377005 0.111703 0.424381 O\n0.122927 0.388370 0.325651 O\n0.623304 0.888366 0.575472 O\n0.122922 0.388366 0.825672 O\n0.623294 0.888373 0.075494 O\n0.347505 0.612918 0.562162 O\n0.847486 0.112858 0.812303 O\n0.347517 0.612919 0.062183 O\n0.847494 0.112855 0.312299 O\n0.001324 0.735963 0.387745 O\n0.501371 0.235923 0.637702 O\n0.001316 0.735948 0.887751 O\n0.501370 0.235936 0.137716 O\n",
"nsites": 40,
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"elements": [
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"Fe",
"C",
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],
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"volume": 390.0440626935367,
"volume_molar": 5.872250620356857,
"formula_full": "Li4 Fe4 C8 O24",
"formula_reduced": "LiFe(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -310.6917029,
"energy_per_atom": -7.7672925725,
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"updated_at": "2021-11-28T01:35:45.732000Z",
"spacegroup": 148
},
{
"id": "mp-1363254",
"created_at": "2022-09-04T14:42:11.052023Z",
"structure_string": "Li4 Sn4 P12 O36\n1.0\n9.779069 0.000000 0.000000\n-3.175292 9.974878 0.000000\n-2.515196 -5.068527 8.824847\nLi Sn P O\n4 4 12 36\ndirect\n0.169255 0.570919 0.493173 Li\n0.031126 0.249110 0.631785 Li\n0.830745 0.429081 0.506827 Li\n0.968874 0.750890 0.368215 Li\n0.909004 0.112016 0.215244 Sn\n0.540579 0.028358 0.724805 Sn\n0.459421 0.971642 0.275195 Sn\n0.090996 0.887984 0.784756 Sn\n0.861587 0.620248 0.173281 P\n0.367744 0.710241 0.641290 P\n0.713911 0.792166 0.596163 P\n0.138413 0.379752 0.826719 P\n0.630466 0.270560 0.877547 P\n0.706436 0.812007 0.085745 P\n0.858995 0.605235 0.700481 P\n0.293564 0.187993 0.914255 P\n0.141005 0.394765 0.299519 P\n0.632256 0.289759 0.358710 P\n0.286089 0.207834 0.403837 P\n0.369534 0.729440 0.122453 P\n0.657240 0.294595 0.485204 O\n0.703505 0.258828 0.734724 O\n0.975738 0.705151 0.729449 O\n0.061443 0.401224 0.445285 O\n0.289182 0.353122 0.286840 O\n0.005374 0.711720 0.011859 O\n0.898534 0.617811 0.295795 O\n0.296495 0.741172 0.265276 O\n0.342760 0.705405 0.514796 O\n0.938557 0.598776 0.554715 O\n0.711204 0.903315 0.654178 O\n0.851753 0.848353 0.437689 O\n0.537827 0.714094 0.092125 O\n0.322380 0.094866 0.836641 O\n0.462173 0.285906 0.907875 O\n0.751963 0.436296 0.845830 O\n0.537027 0.699832 0.612959 O\n0.248037 0.563704 0.154170 O\n0.230113 0.551242 0.797940 O\n0.635209 0.160670 0.325887 O\n0.852976 0.896569 0.924076 O\n0.288796 0.096685 0.345822 O\n0.677620 0.905134 0.163359 O\n0.994626 0.288280 0.988141 O\n0.717779 0.671691 0.190954 O\n0.148247 0.151647 0.562311 O\n0.598331 0.150042 0.019358 O\n0.769887 0.448758 0.202060 O\n0.282221 0.328309 0.809046 O\n0.401669 0.849958 0.980642 O\n0.710818 0.646878 0.713160 O\n0.147024 0.103431 0.075924 O\n0.101466 0.382189 0.704205 O\n0.462973 0.300168 0.387041 O\n0.364791 0.839330 0.674113 O\n0.024262 0.294849 0.270551 O\n",
"nsites": 56,
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"elements": [
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"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 2.797595608816963,
"density_atomic": 0.06505425973277136,
"volume": 860.8198791291412,
"volume_molar": 9.257104430574778,
"formula_full": "Li4 Sn4 P12 O36",
"formula_reduced": "LiSn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -183.71228063,
"energy_per_atom": -3.2805764398214285,
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"energy_uncorrected": -166.97228063,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.782000Z",
"spacegroup": 2
},
{
"id": "mp-561075",
"created_at": "2022-09-04T14:42:15.581951Z",
"structure_string": "Na2 Cd1 Sn1 S4\n1.0\n5.249161 4.501790 0.000000\n-5.249161 4.501790 0.000000\n0.000000 4.475480 4.667744\nNa Cd Sn S\n2 1 1 4\ndirect\n0.523980 0.476020 0.500000 Na\n0.777702 0.222298 0.000000 Na\n0.011244 0.988756 0.500000 Cd\n0.261340 0.738660 0.000000 Sn\n0.924135 0.652775 0.971949 S\n0.613265 0.845940 0.559654 S\n0.154060 0.386735 0.440346 S\n0.347225 0.075865 0.028051 S\n",
"nsites": 8,
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"elements": [
"Na",
"Cd",
"Sn",
"S"
],
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"density": 3.0512543749756422,
"density_atomic": 0.036264177884299635,
"volume": 220.60337409340676,
"volume_molar": 16.606307136517913,
"formula_full": "Na2 Cd1 Sn1 S4",
"formula_reduced": "Na2CdSnS4",
"formula_anonymous": "ABC2D4",
"energy": -32.41515741,
"energy_per_atom": -4.05189467625,
"energy_above_hull": null,
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"band_gap": 1.925,
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"total_magnetization": 5.1e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.892000Z",
"spacegroup": 5
},
{
"id": "mp-777573",
"created_at": "2022-09-04T14:42:07.282064Z",
"structure_string": "Li8 Fe8 S12 O48\n1.0\n8.716209 0.000000 0.000000\n0.000000 8.897348 0.000000\n0.000000 0.000000 12.478014\nLi Fe S O\n8 8 12 48\ndirect\n0.218050 0.276144 0.182106 Li\n0.781950 0.776144 0.182106 Li\n0.281950 0.776144 0.317894 Li\n0.718050 0.276144 0.317894 Li\n0.281950 0.723856 0.682106 Li\n0.718050 0.223856 0.682106 Li\n0.218050 0.223856 0.817894 Li\n0.781950 0.723856 0.817894 Li\n0.252305 0.959273 0.111063 Fe\n0.747695 0.459273 0.111063 Fe\n0.752305 0.959273 0.388937 Fe\n0.247695 0.459273 0.388937 Fe\n0.247695 0.040727 0.611063 Fe\n0.752305 0.540727 0.611063 Fe\n0.252305 0.540727 0.888937 Fe\n0.747695 0.040727 0.888937 Fe\n0.456642 0.250000 0.000000 S\n0.543358 0.750000 0.000000 S\n0.101233 0.604519 0.146462 S\n0.898767 0.104519 0.146462 S\n0.398767 0.104519 0.353538 S\n0.601233 0.604519 0.353538 S\n0.043358 0.750000 0.500000 S\n0.956642 0.250000 0.500000 S\n0.398767 0.395481 0.646462 S\n0.601233 0.895481 0.646462 S\n0.101233 0.895481 0.853538 S\n0.898767 0.395481 0.853538 S\n0.136122 0.576059 0.034036 O\n0.863878 0.076059 0.034036 O\n0.549254 0.362609 0.056928 O\n0.450746 0.862609 0.056928 O\n0.355632 0.174511 0.080616 O\n0.644368 0.674511 0.080616 O\n0.069696 0.109474 0.161731 O\n0.930304 0.609474 0.161731 O\n0.166136 0.751867 0.182678 O\n0.833864 0.251867 0.182678 O\n0.834101 0.982406 0.215652 O\n0.165899 0.482406 0.215652 O\n0.334101 0.982406 0.284348 O\n0.665899 0.482406 0.284348 O\n0.666136 0.751867 0.317322 O\n0.333864 0.251867 0.317322 O\n0.430304 0.609474 0.338269 O\n0.569696 0.109474 0.338269 O\n0.144368 0.674511 0.419384 O\n0.855632 0.174511 0.419384 O\n0.049254 0.362609 0.443072 O\n0.950746 0.862609 0.443072 O\n0.636122 0.576059 0.465964 O\n0.363878 0.076059 0.465964 O\n0.363878 0.423941 0.534036 O\n0.636122 0.923941 0.534036 O\n0.049254 0.137391 0.556928 O\n0.950746 0.637391 0.556928 O\n0.144368 0.825489 0.580616 O\n0.855632 0.325489 0.580616 O\n0.430304 0.890526 0.661731 O\n0.569696 0.390526 0.661731 O\n0.333864 0.248133 0.682678 O\n0.666136 0.748133 0.682678 O\n0.334101 0.517594 0.715652 O\n0.665899 0.017594 0.715652 O\n0.165899 0.017594 0.784348 O\n0.834101 0.517594 0.784348 O\n0.166136 0.748133 0.817322 O\n0.833864 0.248133 0.817322 O\n0.069696 0.390526 0.838269 O\n0.930304 0.890526 0.838269 O\n0.355632 0.325489 0.919384 O\n0.644368 0.825489 0.919384 O\n0.450746 0.637391 0.943072 O\n0.549254 0.137391 0.943072 O\n0.136122 0.923941 0.965964 O\n0.863878 0.423941 0.965964 O\n",
"nsites": 76,
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"elements": [
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"S",
"O"
],
"chemical_system": "Fe-Li-O-S",
"density": 2.840035055964219,
"density_atomic": 0.07853801327460229,
"volume": 967.6842694539737,
"volume_molar": 7.667803791959996,
"formula_full": "Li8 Fe8 S12 O48",
"formula_reduced": "Li2Fe2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -523.47064473,
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"updated_at": "2021-11-28T01:35:38.746000Z",
"spacegroup": 60
},
{
"id": "mp-774714",
"created_at": "2022-09-04T14:42:16.603962Z",
"structure_string": "Li6 Sb2 P4 O16\n1.0\n6.468142 0.000000 0.000000\n0.000000 4.768018 0.000000\n0.000000 0.270290 10.588876\nLi Sb P O\n6 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.250000 0.508478 0.785727 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.491522 0.214273 Li\n0.750000 0.014159 0.718258 Sb\n0.250000 0.985841 0.281742 Sb\n0.750000 0.586180 0.917140 P\n0.250000 0.096907 0.590305 P\n0.750000 0.903093 0.409695 P\n0.250000 0.413820 0.082860 P\n0.250000 0.283882 0.951491 O\n0.750000 0.263710 0.921103 O\n0.940526 0.712513 0.838634 O\n0.559474 0.712513 0.838634 O\n0.442230 0.227252 0.655022 O\n0.057770 0.227252 0.655022 O\n0.250000 0.777964 0.587272 O\n0.750000 0.758448 0.548552 O\n0.250000 0.241552 0.451448 O\n0.750000 0.222036 0.412728 O\n0.942230 0.772748 0.344978 O\n0.557770 0.772748 0.344978 O\n0.440526 0.287487 0.161366 O\n0.059474 0.287487 0.161366 O\n0.250000 0.736290 0.078897 O\n0.750000 0.716118 0.048509 O\n",
"nsites": 28,
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"P",
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],
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"volume": 326.56323873581766,
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"formula_full": "Li6 Sb2 P4 O16",
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"energy": -191.15681436,
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"updated_at": "2021-11-28T01:35:31.116000Z",
"spacegroup": 11
},
{
"id": "mp-1045996",
"created_at": "2022-09-04T14:42:15.591536Z",
"structure_string": "Ba2 Tl1 Sb2 O7\n1.0\n3.952815 0.000000 0.000000\n0.000000 3.952815 0.000000\n0.000000 0.000000 13.492168\nBa Tl Sb O\n2 1 2 7\ndirect\n0.500000 0.500000 0.692694 Ba\n0.500000 0.500000 0.307306 Ba\n0.000000 0.000000 0.500000 Tl\n0.000000 0.000000 0.888523 Sb\n0.000000 0.000000 0.111477 Sb\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.851238 O\n0.500000 0.000000 0.851238 O\n0.000000 0.500000 0.148762 O\n0.500000 0.000000 0.148762 O\n0.000000 0.000000 0.656353 O\n0.000000 0.000000 0.343647 O\n",
"nsites": 12,
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"elements": [
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"O"
],
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"density": 6.573676894089804,
"density_atomic": 0.056922835822883946,
"volume": 210.811703713043,
"volume_molar": 10.579481280127995,
"formula_full": "Ba2 Tl1 Sb2 O7",
"formula_reduced": "Ba2TlSb2O7",
"formula_anonymous": "AB2C2D7",
"energy": -72.66895194,
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"updated_at": "2021-11-28T01:35:38.969000Z",
"spacegroup": 123
},
{
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