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{
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"results": [
{
"id": "mp-1235938",
"created_at": "2022-09-04T14:40:01.146898Z",
"structure_string": "Li1 Zn1 Co4 O8\n1.0\n2.889134 -0.046111 0.622156\n1.077185 7.255108 1.623298\n0.009559 1.475891 7.583885\nLi Zn Co O\n1 1 4 8\ndirect\n0.262231 0.175618 0.249839 Li\n0.487030 0.021959 0.976470 Zn\n0.578403 0.220218 0.583379 Co\n0.107250 0.583204 0.202003 Co\n0.862564 0.416962 0.879043 Co\n0.281414 0.854781 0.621479 Co\n0.840331 0.677028 0.706032 O\n0.455210 0.358679 0.748402 O\n0.543143 0.748595 0.158395 O\n0.062381 0.364513 0.416182 O\n0.142032 0.034434 0.757239 O\n0.875331 0.161285 0.060978 O\n0.746637 0.030501 0.464636 O\n0.260582 0.471897 0.013928 O\n",
"nsites": 14,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O-Zn",
"density": 4.721552278281508,
"density_atomic": 0.09128503440937441,
"volume": 153.3657744731297,
"volume_molar": 6.597073440311442,
"formula_full": "Li1 Zn1 Co4 O8",
"formula_reduced": "LiZn(CoO2)4",
"formula_anonymous": "ABC4D8",
"energy": -89.04393632,
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"updated_at": "2021-11-28T01:34:55.448000Z",
"spacegroup": 1
},
{
"id": "mp-625762",
"created_at": "2022-09-04T14:40:00.919762Z",
"structure_string": "Al8 H24 O24\n1.0\n5.156164 0.000000 0.000000\n-0.071814 8.857678 0.000000\n-0.193649 -0.226083 9.545388\nAl H O\n8 24 24\ndirect\n0.988777 0.329645 0.510719 Al\n0.019552 0.665725 0.494446 Al\n0.524093 0.835220 0.491155 Al\n0.487773 0.166874 0.508794 Al\n0.970094 0.828818 0.990562 Al\n0.025034 0.162968 0.010123 Al\n0.526380 0.330459 0.011442 Al\n0.465381 0.662833 0.992239 Al\n0.826663 0.023708 0.403411 H\n0.239508 0.988559 0.657941 H\n0.736524 0.489911 0.664503 H\n0.323795 0.470982 0.398390 H\n0.153360 0.149798 0.308537 H\n0.872356 0.861251 0.684804 H\n0.432230 0.592487 0.601919 H\n0.654016 0.340473 0.309356 H\n0.160337 0.861495 0.306261 H\n0.785964 0.228329 0.716348 H\n0.272650 0.258994 0.714778 H\n0.666378 0.629517 0.302309 H\n0.319508 0.962873 0.107439 H\n0.749724 0.021424 0.820497 H\n0.331053 0.466963 0.796215 H\n0.817891 0.533918 0.104977 H\n0.155817 0.663701 0.197104 H\n0.947490 0.404568 0.895418 H\n0.421817 0.077557 0.897491 H\n0.656333 0.844529 0.192494 H\n0.278680 0.772068 0.782949 H\n0.677347 0.134824 0.198051 H\n0.171507 0.365003 0.196851 H\n0.823112 0.643618 0.800325 H\n0.637443 0.010542 0.388934 O\n0.405975 0.992807 0.612011 O\n0.900099 0.507522 0.618869 O\n0.134525 0.483937 0.397557 O\n0.161238 0.169627 0.409317 O\n0.843786 0.818767 0.591547 O\n0.338605 0.687371 0.601071 O\n0.658990 0.326580 0.410333 O\n0.222325 0.797325 0.380880 O\n0.798576 0.196081 0.618272 O\n0.300121 0.306409 0.624124 O\n0.718180 0.689926 0.385257 O\n0.132936 0.983281 0.108744 O\n0.887034 0.006865 0.888684 O\n0.371340 0.479756 0.895681 O\n0.630399 0.513549 0.112694 O\n0.148640 0.669404 0.095274 O\n0.841974 0.313050 0.903278 O\n0.341171 0.176675 0.903778 O\n0.649396 0.828270 0.091231 O\n0.270179 0.795746 0.883575 O\n0.731632 0.196902 0.120605 O\n0.231622 0.299044 0.121813 O\n0.765621 0.693909 0.885272 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.3769130960817515,
"density_atomic": 0.12845405838557286,
"volume": 435.9535284740335,
"volume_molar": 4.6881669880166035,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -342.96610889,
"energy_per_atom": -6.124394801607143,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.47810889,
"band_gap": 4.7202,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.524000Z",
"spacegroup": 1
},
{
"id": "mp-780315",
"created_at": "2022-09-04T14:40:00.981871Z",
"structure_string": "Li4 Cr2 Fe3 O10\n1.0\n5.114969 0.000000 0.000000\n0.883218 5.058504 0.000000\n2.413834 1.990317 7.177776\nLi Cr Fe O\n4 2 3 10\ndirect\n0.499662 0.777707 0.424904 Li\n0.984631 0.491019 0.508661 Li\n0.497690 0.217672 0.593518 Li\n0.485609 0.388878 0.223230 Li\n0.006284 0.889503 0.686161 Cr\n0.999090 0.102777 0.305138 Cr\n0.499148 0.998396 0.992026 Fe\n0.999801 0.689765 0.110082 Fe\n0.994037 0.313801 0.891654 Fe\n0.230875 0.964971 0.855056 O\n0.786039 0.878046 0.541447 O\n0.774795 0.667271 0.941564 O\n0.254092 0.772652 0.229320 O\n0.217903 0.561921 0.663314 O\n0.770089 0.454546 0.336744 O\n0.766386 0.207562 0.762085 O\n0.229775 0.330490 0.062305 O\n0.231398 0.126767 0.461201 O\n0.759915 0.053511 0.140002 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.106544597937462,
"density_atomic": 0.10230540907399614,
"volume": 185.71843045227016,
"volume_molar": 5.886434367946533,
"formula_full": "Li4 Cr2 Fe3 O10",
"formula_reduced": "Li4Cr2Fe3O10",
"formula_anonymous": "A2B3C4D10",
"energy": -140.13005981,
"energy_per_atom": -7.375266305789474,
"energy_above_hull": null,
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"energy_uncorrected": -122.49405980999998,
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"is_magnetic": true,
"total_magnetization": 19.9992925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.914000Z",
"spacegroup": 1
},
{
"id": "mp-1175917",
"created_at": "2022-09-04T14:40:01.028292Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.141261 -0.008038 2.653959\n-1.965075 9.557403 0.624824\n0.231995 -0.242664 5.855961\nLi Mn Co O\n9 2 5 16\ndirect\n0.748907 0.244115 0.124753 Li\n0.752041 0.752244 0.377795 Li\n0.751383 0.244962 0.624904 Li\n0.246980 0.247901 0.620841 Li\n0.250698 0.754891 0.874620 Li\n0.246169 0.244447 0.131973 Li\n0.754798 0.755180 0.868222 Li\n0.250221 0.755835 0.375085 Li\n0.000120 0.000009 0.500022 Li\n0.999291 0.999540 0.000165 Mn\n0.499463 0.500063 0.750506 Mn\n0.999774 0.499297 0.250213 Co\n0.999971 0.500593 0.749841 Co\n0.499842 0.000042 0.499949 Co\n0.499958 0.000166 0.999690 Co\n0.500535 0.499965 0.249483 Co\n0.858943 0.111552 0.833319 O\n0.862758 0.616201 0.083768 O\n0.859817 0.107394 0.303655 O\n0.394301 0.102902 0.297570 O\n0.384547 0.617185 0.566034 O\n0.355295 0.115948 0.844408 O\n0.859026 0.618668 0.566091 O\n0.381423 0.613797 0.044223 O\n0.617350 0.384343 0.457140 O\n0.606324 0.898755 0.702935 O\n0.616385 0.384591 0.932515 O\n0.142651 0.384004 0.932275 O\n0.142859 0.889407 0.166432 O\n0.135932 0.380965 0.419536 O\n0.642928 0.883008 0.156034 O\n0.139310 0.892030 0.696001 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.230169548635659,
"density_atomic": 0.1127507600581832,
"volume": 283.81183402654597,
"volume_molar": 5.341108793317554,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.39788058,
"energy_per_atom": -6.512433768125,
"energy_above_hull": null,
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"energy_uncorrected": -185.87988058,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.0004844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.115000Z",
"spacegroup": 1
},
{
"id": "mp-889388",
"created_at": "2022-09-04T14:40:01.095565Z",
"structure_string": "Mn8 O13 F3\n1.0\n7.147923 0.000000 0.000000\n-1.435496 6.942675 0.000000\n-0.012688 -0.008792 4.997454\nMn O F\n8 13 3\ndirect\n0.071960 0.710616 0.563785 Mn\n0.427084 0.259152 0.929050 Mn\n0.080654 0.775000 0.061771 Mn\n0.434235 0.263269 0.421570 Mn\n0.583325 0.742748 0.583884 Mn\n0.917484 0.259103 0.922537 Mn\n0.922705 0.226483 0.418237 Mn\n0.571183 0.759385 0.074992 Mn\n0.173095 0.094285 0.940130 O\n0.060862 0.581998 0.824782 O\n0.062915 0.903942 0.324653 O\n0.667233 0.437099 0.939216 O\n0.561589 0.934374 0.833367 O\n0.174204 0.399001 0.441193 O\n0.437005 0.423900 0.673107 O\n0.666370 0.070147 0.443997 O\n0.560923 0.581995 0.328405 O\n0.833685 0.548675 0.561914 O\n0.326522 0.590549 0.061627 O\n0.439138 0.089001 0.173330 O\n0.827659 0.935176 0.067138 O\n0.314464 0.924486 0.559475 F\n0.940831 0.033527 0.676404 F\n0.944874 0.456087 0.175435 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.717039520334955,
"density_atomic": 0.09677334111500759,
"volume": 248.00218452184953,
"volume_molar": 6.22293359990863,
"formula_full": "Mn8 O13 F3",
"formula_reduced": "Mn8O13F3",
"formula_anonymous": "A3B8C13",
"energy": -159.06921965,
"energy_per_atom": -6.627884152083333,
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"energy_uncorrected": -135.40821965,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.423000Z",
"spacegroup": 1
},
{
"id": "mp-778190",
"created_at": "2022-09-04T14:40:01.782944Z",
"structure_string": "Li32 Mn3 Cr13 O48\n1.0\n-5.031471 0.000000 0.000000\n-0.056860 -8.711228 0.000000\n1.644225 2.733051 19.232311\nLi Mn Cr O\n32 3 13 48\ndirect\n0.990124 0.167331 0.249320 Li\n0.873819 0.374220 0.375046 Li\n0.750850 0.249062 0.999353 Li\n0.740786 0.919563 0.000093 Li\n0.991714 0.169052 0.749175 Li\n0.751999 0.579728 0.499585 Li\n0.874575 0.375151 0.875066 Li\n0.751558 0.248905 0.500427 Li\n0.741562 0.921379 0.499572 Li\n0.623242 0.123295 0.125182 Li\n0.756124 0.579796 0.999870 Li\n0.507744 0.330285 0.250339 Li\n0.624941 0.127641 0.625301 Li\n0.499026 0.000413 0.249625 Li\n0.490005 0.669811 0.250107 Li\n0.507871 0.330015 0.749411 Li\n0.374710 0.874887 0.375026 Li\n0.498933 0.001496 0.750112 Li\n0.247936 0.749796 0.000505 Li\n0.494607 0.668945 0.750272 Li\n0.243434 0.420798 0.999980 Li\n0.376280 0.876390 0.874941 Li\n0.258018 0.081739 0.500438 Li\n0.251429 0.748797 0.499733 Li\n0.127064 0.626545 0.124798 Li\n0.246804 0.419841 0.500767 Li\n0.011086 0.832332 0.250375 Li\n0.260834 0.080024 0.000003 Li\n0.127257 0.623218 0.624662 Li\n0.002203 0.500810 0.250593 Li\n0.006273 0.831582 0.750858 Li\n0.999419 0.498195 0.749758 Li\n0.873205 0.707395 0.874563 Mn\n0.374963 0.541962 0.375003 Mn\n0.128579 0.290227 0.625910 Mn\n0.868563 0.705259 0.374536 Cr\n0.879874 0.038549 0.375187 Cr\n0.879604 0.038027 0.874698 Cr\n0.629666 0.788021 0.124641 Cr\n0.622933 0.452267 0.123949 Cr\n0.621916 0.797090 0.623912 Cr\n0.630893 0.460095 0.625213 Cr\n0.371844 0.212211 0.375345 Cr\n0.377777 0.546014 0.875419 Cr\n0.371980 0.212139 0.875244 Cr\n0.119760 0.961704 0.125390 Cr\n0.128391 0.297649 0.126164 Cr\n0.121239 0.953563 0.624588 Cr\n0.969341 0.105959 0.069679 O\n0.918509 0.784195 0.068592 O\n0.934587 0.422527 0.067306 O\n0.966529 0.107466 0.569786 O\n0.831177 0.965977 0.181344 O\n0.815972 0.327107 0.182834 O\n0.935287 0.789066 0.568212 O\n0.925145 0.426047 0.568446 O\n0.781204 0.643589 0.180119 O\n0.718732 0.852369 0.318668 O\n0.813301 0.959246 0.681316 O\n0.827801 0.319551 0.682678 O\n0.675512 0.534413 0.318879 O\n0.672289 0.176554 0.317901 O\n0.779316 0.641135 0.680037 O\n0.710160 0.852847 0.818657 O\n0.463032 0.602124 0.068802 O\n0.568459 0.714077 0.430624 O\n0.576955 0.074174 0.432122 O\n0.683255 0.535837 0.819006 O\n0.672917 0.175397 0.818294 O\n0.426216 0.926694 0.068008 O\n0.437606 0.287388 0.068809 O\n0.538957 0.396979 0.431246 O\n0.464284 0.610556 0.568770 O\n0.572307 0.713875 0.930538 O\n0.577144 0.072310 0.932302 O\n0.324061 0.823486 0.181813 O\n0.313163 0.462711 0.181349 O\n0.433949 0.925107 0.566946 O\n0.427914 0.286956 0.569581 O\n0.533209 0.396611 0.931270 O\n0.286231 0.147981 0.181253 O\n0.214492 0.358143 0.319361 O\n0.314610 0.827101 0.682550 O\n0.321413 0.463977 0.680941 O\n0.181228 0.677523 0.317867 O\n0.168982 0.036060 0.318774 O\n0.286939 0.142427 0.680633 O\n0.219361 0.357693 0.819542 O\n0.073569 0.573902 0.431520 O\n0.081791 0.214825 0.431239 O\n0.175848 0.676284 0.818195 O\n0.168124 0.035540 0.818728 O\n0.032219 0.894135 0.431139 O\n0.067819 0.573128 0.932127 O\n0.081394 0.213587 0.931496 O\n0.034283 0.892147 0.930647 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.6065772245100556,
"density_atomic": 0.11388470605951542,
"volume": 842.9577888169725,
"volume_molar": 5.287927561452253,
"formula_full": "Li32 Mn3 Cr13 O48",
"formula_reduced": "Li32Mn3Cr13O48",
"formula_anonymous": "A3B13C32D48",
"energy": -665.9027999699999,
"energy_per_atom": -6.936487499687499,
"energy_above_hull": null,
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"energy_uncorrected": -601.93579997,
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"updated_at": "2021-11-28T01:34:45.168000Z",
"spacegroup": 1
},
{
"id": "mp-661485",
"created_at": "2022-09-04T14:40:01.101477Z",
"structure_string": "K4 Cu2 C4 O12\n1.0\n0.000000 5.809485 8.946143\n3.124067 0.000000 8.946143\n3.124067 5.809485 0.000000\nK Cu C O\n4 2 4 12\ndirect\n0.575800 0.019607 0.582853 K\n0.805976 0.591104 0.028649 K\n0.661353 0.433883 0.681757 K\n0.220246 0.676824 0.432060 K\n0.996399 0.999407 0.005563 Cu\n0.249562 0.254318 0.244605 Cu\n0.167521 0.576832 0.998925 C\n0.256384 0.997160 0.577395 C\n0.251375 0.997172 0.093762 C\n0.659981 0.089946 0.996572 C\n0.993001 0.817283 0.163857 O\n0.019652 0.171894 0.814694 O\n0.094480 0.217398 0.242432 O\n0.448363 0.241872 0.221333 O\n0.102048 0.496322 0.097313 O\n0.312890 0.088175 0.480359 O\n0.156919 0.948155 0.140990 O\n0.755855 0.144543 0.948939 O\n0.351820 0.470622 0.767053 O\n0.402276 0.772425 0.473371 O\n0.470038 0.854940 0.909138 O\n0.779777 0.901588 0.837776 O\n",
"nsites": 22,
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"elements": [
"K",
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-K-O",
"density": 2.6770669542389696,
"density_atomic": 0.06774837382101015,
"volume": 324.7310416353839,
"volume_molar": 8.888982008498648,
"formula_full": "K4 Cu2 C4 O12",
"formula_reduced": "K2Cu(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -149.07071246,
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"updated_at": "2021-11-28T01:34:55.384000Z",
"spacegroup": 1
},
{
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{
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{
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{
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}