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{
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"results": [
{
"id": "mp-1174822",
"created_at": "2022-09-04T14:40:25.015281Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n2.940802 0.000000 0.000000\n-1.442523 6.294442 0.000000\n-0.456675 -1.831857 9.650096\nLi Mn Co O\n6 3 1 10\ndirect\n0.917805 0.818156 0.697034 Li\n0.100773 0.204698 0.301080 Li\n0.489679 0.000675 0.509825 Li\n0.704524 0.392827 0.088987 Li\n0.286332 0.583429 0.902511 Li\n0.600845 0.201052 0.799190 Li\n0.015483 0.006981 0.993000 Mn\n0.186711 0.394851 0.605274 Mn\n0.402368 0.793319 0.199664 Mn\n0.790573 0.603543 0.403654 Co\n0.449380 0.910224 0.868026 O\n0.637945 0.323540 0.464034 O\n0.063065 0.120515 0.642702 O\n0.285315 0.509372 0.261713 O\n0.899734 0.713483 0.052520 O\n0.300842 0.683685 0.544123 O\n0.567973 0.080122 0.135010 O\n0.910099 0.885841 0.345067 O\n0.137161 0.281374 0.956440 O\n0.753391 0.492312 0.730147 O\n",
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"density": 3.9543853909100974,
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"volume": 178.63010558490237,
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"formula_full": "Li6 Mn3 Co1 O10",
"formula_reduced": "Li6Mn3CoO10",
"formula_anonymous": "AB3C6D10",
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},
{
"id": "mp-776780",
"created_at": "2022-09-04T14:46:03.739156Z",
"structure_string": "Li4 Ti3 Cr3 Sn2 O16\n1.0\n2.986799 5.164244 0.000000\n-2.986799 5.164244 0.000000\n0.000000 0.017023 9.817608\nLi Ti Cr Sn O\n4 3 3 2 16\ndirect\n0.665406 0.665406 0.892885 Li\n0.999108 0.999108 0.992442 Li\n0.999108 0.999108 0.494088 Li\n0.333536 0.333536 0.396734 Li\n0.170309 0.170309 0.715305 Ti\n0.829314 0.340264 0.215229 Ti\n0.340264 0.829314 0.215229 Ti\n0.829789 0.829789 0.213649 Cr\n0.661332 0.168511 0.714296 Cr\n0.168511 0.661332 0.714296 Cr\n0.669705 0.669705 0.493759 Sn\n0.336054 0.336054 0.988412 Sn\n0.844256 0.322722 0.601714 O\n0.518516 0.518516 0.339747 O\n0.663477 0.663477 0.105048 O\n0.999186 0.999186 0.309026 O\n0.002351 0.002351 0.808835 O\n0.322722 0.844256 0.601714 O\n0.964818 0.513630 0.337402 O\n0.513630 0.964818 0.337402 O\n0.163356 0.163356 0.101699 O\n0.841067 0.841067 0.599309 O\n0.477614 0.033025 0.837400 O\n0.033025 0.477614 0.837400 O\n0.328393 0.328393 0.606606 O\n0.679035 0.164259 0.100716 O\n0.482384 0.482384 0.836802 O\n0.164259 0.679035 0.100716 O\n",
"nsites": 28,
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"elements": [
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"Ti",
"Cr",
"Sn",
"O"
],
"chemical_system": "Cr-Li-O-Sn-Ti",
"density": 4.500065178093336,
"density_atomic": 0.09245057089494776,
"volume": 302.8645440363651,
"volume_molar": 6.513903269286462,
"formula_full": "Li4 Ti3 Cr3 Sn2 O16",
"formula_reduced": "Li4Ti3Cr3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -222.03637992,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.545000Z",
"spacegroup": 8
},
{
"id": "mp-1239107",
"created_at": "2022-09-04T14:39:40.993452Z",
"structure_string": "Mn2 Ni1 O14\n1.0\n3.812796 -6.603956 0.000000\n3.812796 6.603956 0.000000\n0.000000 0.000000 4.480389\nMn Ni O\n2 1 14\ndirect\n0.666667 0.333333 0.499493 Mn\n0.333333 0.666667 0.992512 Mn\n0.000000 0.000000 0.253971 Ni\n0.666667 0.333333 0.861490 O\n0.550672 0.101344 0.391310 O\n0.550672 0.449328 0.391310 O\n0.898656 0.449328 0.391310 O\n0.333333 0.666667 0.353717 O\n0.451543 0.903086 0.883883 O\n0.451543 0.548457 0.883883 O\n0.096914 0.548457 0.883883 O\n0.897179 0.794359 0.965864 O\n0.897179 0.102821 0.965864 O\n0.205641 0.102821 0.965864 O\n0.099797 0.199594 0.554439 O\n0.099797 0.900203 0.554439 O\n0.800406 0.900203 0.554439 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Mn",
"Ni",
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],
"chemical_system": "Mn-Ni-O",
"density": 2.889102099820195,
"density_atomic": 0.07534517795928353,
"volume": 225.62824138774727,
"volume_molar": 7.992735465107483,
"formula_full": "Mn2 Ni1 O14",
"formula_reduced": "Mn2NiO14",
"formula_anonymous": "AB2C14",
"energy": -94.76707497,
"energy_per_atom": -5.574533821764706,
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"updated_at": "2021-11-28T01:34:32.418000Z",
"spacegroup": 156
},
{
"id": "mp-1174232",
"created_at": "2022-09-04T14:40:26.866162Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n2.931411 0.000000 0.000000\n0.000000 5.958961 0.000000\n0.000000 0.262491 8.341531\nLi Mn Co O\n4 1 3 8\ndirect\n0.000000 0.253876 0.255329 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.746124 0.744671 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Mn\n0.000000 0.260977 0.736777 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.739023 0.263223 Co\n0.000000 0.781652 0.006123 O\n0.500000 0.014542 0.767813 O\n0.000000 0.252690 0.510219 O\n0.500000 0.511082 0.240677 O\n0.000000 0.747310 0.489781 O\n0.500000 0.985458 0.232187 O\n0.000000 0.218348 0.993877 O\n0.500000 0.488918 0.759323 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.415950810206089,
"density_atomic": 0.10980622423151076,
"volume": 145.71123005073267,
"volume_molar": 5.484334610489088,
"formula_full": "Li4 Mn1 Co3 O8",
"formula_reduced": "Li4MnCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -105.41184474,
"energy_per_atom": -6.58824029625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:55.767000Z",
"spacegroup": 10
},
{
"id": "mp-1174608",
"created_at": "2022-09-04T14:40:35.421010Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.562795 -0.155818 -1.962066\n0.908786 5.880500 -2.681041\n-0.234711 -0.122926 7.695878\nLi Mn Co O\n8 2 4 14\ndirect\n0.217600 0.434541 0.146715 Li\n0.926933 0.859336 0.285914 Li\n0.641997 0.284056 0.430616 Li\n0.358521 0.715375 0.565790 Li\n0.066877 0.142736 0.710036 Li\n0.786332 0.571112 0.858161 Li\n0.502416 0.993573 0.005639 Li\n0.426881 0.856056 0.286116 Li\n0.001590 0.999729 0.001756 Mn\n0.711209 0.431530 0.143811 Mn\n0.142110 0.279248 0.426263 Co\n0.847708 0.714765 0.567094 Co\n0.563960 0.138519 0.704151 Co\n0.296504 0.576662 0.860844 Co\n0.888767 0.276122 0.941460 O\n0.612650 0.692441 0.074287 O\n0.281951 0.139331 0.210953 O\n0.011229 0.550445 0.346222 O\n0.750872 0.995933 0.516497 O\n0.459692 0.432776 0.652012 O\n0.170723 0.864367 0.798551 O\n0.551785 0.562107 0.349820 O\n0.253200 0.023972 0.507568 O\n0.979984 0.436310 0.631023 O\n0.703078 0.867785 0.795664 O\n0.423038 0.296710 0.937655 O\n0.106097 0.721236 0.051517 O\n0.816297 0.143226 0.193861 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"O"
],
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"density": 4.178657047907429,
"density_atomic": 0.1127136164972466,
"volume": 248.41719102043,
"volume_molar": 5.342868898317278,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.44585014,
"energy_per_atom": -6.551637505,
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"updated_at": "2021-11-28T01:34:53.050000Z",
"spacegroup": 1
},
{
"id": "mp-1175870",
"created_at": "2022-09-04T14:45:52.990307Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.115846 0.000000 0.000000\n2.479149 7.250606 0.000000\n0.700868 1.189079 7.701674\nLi Mn Co O\n9 2 5 16\ndirect\n0.504353 0.938598 0.195544 Li\n0.504263 0.184438 0.437741 Li\n0.496340 0.812914 0.554263 Li\n0.499887 0.063948 0.811525 Li\n0.497679 0.687214 0.938712 Li\n0.494933 0.564378 0.316323 Li\n0.505140 0.436016 0.683647 Li\n0.501348 0.312448 0.064079 Li\n0.003982 0.873209 0.374394 Li\n0.992455 0.001986 0.002565 Mn\n0.003646 0.624148 0.130551 Mn\n0.013859 0.233303 0.256109 Co\n0.004247 0.498436 0.498844 Co\n0.998365 0.755117 0.737272 Co\n0.999889 0.125465 0.624752 Co\n0.985851 0.383515 0.872059 Co\n0.773527 0.842389 0.978861 O\n0.774507 0.090059 0.200240 O\n0.783047 0.696169 0.336612 O\n0.770608 0.971414 0.604335 O\n0.752126 0.590841 0.727690 O\n0.784125 0.468812 0.098958 O\n0.783860 0.335610 0.470860 O\n0.760053 0.212000 0.851227 O\n0.250456 0.040594 0.399506 O\n0.214791 0.286705 0.654583 O\n0.218334 0.923379 0.786913 O\n0.218128 0.156208 0.023430 O\n0.227006 0.783318 0.143012 O\n0.226147 0.645122 0.540952 O\n0.213722 0.546949 0.914890 O\n0.243325 0.415303 0.269555 O\n",
"nsites": 32,
"nelements": 4,
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.202535341798639,
"density_atomic": 0.11201419907908865,
"volume": 285.67806816532345,
"volume_molar": 5.376229807926415,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.79335267,
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"updated_at": "2021-11-28T01:37:08.686000Z",
"spacegroup": 1
},
{
"id": "mp-505312",
"created_at": "2022-09-04T14:43:50.619933Z",
"structure_string": "Sr4 Fe2 Cu2 S2 O6\n1.0\n3.951930 0.000000 0.000000\n0.000000 3.951930 0.000000\n0.000000 0.000000 15.750364\nSr Fe Cu S O\n4 2 2 2 6\ndirect\n0.000000 0.500000 0.184161 Sr\n0.500000 0.000000 0.815839 Sr\n0.000000 0.500000 0.412330 Sr\n0.500000 0.000000 0.587670 Sr\n0.500000 0.000000 0.309584 Fe\n0.000000 0.500000 0.690416 Fe\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.089655 S\n0.000000 0.500000 0.910345 S\n0.000000 0.000000 0.288332 O\n0.500000 0.500000 0.288332 O\n0.500000 0.500000 0.711668 O\n0.000000 0.000000 0.711668 O\n0.500000 0.000000 0.432144 O\n0.000000 0.500000 0.567856 O\n",
"nsites": 16,
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"elements": [
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"S",
"O"
],
"chemical_system": "Cu-Fe-O-S-Sr",
"density": 5.058793849828618,
"density_atomic": 0.06504454811420772,
"volume": 245.98525877843883,
"volume_molar": 9.258486582804903,
"formula_full": "Sr4 Fe2 Cu2 S2 O6",
"formula_reduced": "Sr2FeCuSO3",
"formula_anonymous": "ABCD2E3",
"energy": -103.75078941,
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"updated_at": "2021-11-28T01:36:18.418000Z",
"spacegroup": 129
},
{
"id": "mp-1216705",
"created_at": "2022-09-04T14:46:15.308732Z",
"structure_string": "V4 Cu6 Ni2 O12\n1.0\n-4.589112 2.649536 -0.014315\n3.047976 3.480723 5.765979\n1.490392 4.379995 -5.765977\nV Cu Ni O\n4 6 2 12\ndirect\n0.750011 0.250253 0.750251 V\n0.250005 0.748282 0.248276 V\n0.750002 0.583056 0.083066 V\n0.250007 0.085045 0.585038 V\n0.497899 0.166352 0.167009 Cu\n0.002132 0.667022 0.666344 Cu\n0.005501 0.336065 0.337867 Cu\n0.494498 0.837862 0.836069 Cu\n0.005429 0.995560 0.997297 Cu\n0.494506 0.497253 0.495495 Cu\n0.750001 0.916630 0.416631 Ni\n0.250003 0.416651 0.916666 Ni\n0.941878 0.507019 0.826329 O\n0.431170 0.005617 0.327740 O\n0.558108 0.326327 0.007021 O\n0.068845 0.827740 0.505618 O\n0.960568 0.836093 0.158467 O\n0.444210 0.330633 0.648591 O\n0.444201 0.684784 0.002702 O\n0.960551 0.174804 0.497199 O\n0.055792 0.502702 0.184791 O\n0.539458 0.997199 0.674807 O\n0.539441 0.658465 0.336096 O\n0.055788 0.148585 0.830633 O\n",
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"elements": [
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"volume": 277.2168055444635,
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"formula_full": "V4 Cu6 Ni2 O12",
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"spacegroup": 12
},
{
"id": "mp-1046713",
"created_at": "2022-09-04T14:45:24.368199Z",
"structure_string": "Zn2 Fe2 P2 O10\n1.0\n5.469247 0.000000 0.000000\n-0.508331 5.463719 0.000000\n-2.212818 -2.431014 6.415563\nZn Fe P O\n2 2 2 10\ndirect\n0.321848 0.179428 0.781208 Zn\n0.705392 0.828988 0.291914 Zn\n0.006598 0.493666 0.512586 Fe\n0.003263 0.497429 0.013033 Fe\n0.653721 0.849287 0.761771 P\n0.349848 0.135505 0.259875 P\n0.728902 0.704044 0.915752 O\n0.798536 0.784501 0.604086 O\n0.277895 0.270157 0.096517 O\n0.194972 0.203391 0.408476 O\n0.654588 0.204075 0.383876 O\n0.310461 0.831121 0.153435 O\n0.348145 0.793505 0.647231 O\n0.705609 0.153538 0.878020 O\n0.916071 0.580760 0.262289 O\n0.092134 0.409351 0.762801 O\n",
"nsites": 16,
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"P",
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],
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"density_atomic": 0.08345825807207623,
"volume": 191.71260423602513,
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"formula_full": "Zn2 Fe2 P2 O10",
"formula_reduced": "ZnFePO5",
"formula_anonymous": "ABCD5",
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{
"id": "mp-1191740",
"created_at": "2022-09-04T14:39:36.287100Z",
"structure_string": "Sr4 Mn2 Si4 O14\n1.0\n0.000000 0.000000 5.224829\n8.230700 0.000000 0.000000\n0.000000 8.230700 0.000000\nSr Mn Si O\n4 2 4 14\ndirect\n0.504768 0.332456 0.167544 Sr\n0.495232 0.167544 0.667544 Sr\n0.504768 0.667544 0.832456 Sr\n0.495232 0.832456 0.332456 Sr\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.941259 0.137080 0.362920 Si\n0.058741 0.362920 0.862920 Si\n0.941259 0.862920 0.637080 Si\n0.058741 0.637080 0.137080 Si\n0.160139 0.500000 0.000000 O\n0.839861 0.000000 0.500000 O\n0.249985 0.142395 0.357605 O\n0.750015 0.357605 0.857605 O\n0.249985 0.857605 0.642395 O\n0.750015 0.642395 0.142395 O\n0.792308 0.303141 0.422203 O\n0.207692 0.196859 0.922203 O\n0.792308 0.696859 0.577797 O\n0.207692 0.803141 0.077797 O\n0.207692 0.577797 0.303141 O\n0.792308 0.922203 0.803141 O\n0.207692 0.422203 0.696859 O\n0.792308 0.077797 0.196859 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si-Sr",
"density": 3.7375986852429883,
"density_atomic": 0.06780560816255357,
"volume": 353.95302321400425,
"volume_molar": 8.88147886759284,
"formula_full": "Sr4 Mn2 Si4 O14",
"formula_reduced": "Sr2MnSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -193.10427973,
"energy_per_atom": -8.046011655416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.15027973,
"band_gap": 2.8825,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999767,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.981000Z",
"spacegroup": 113
},
{
"id": "mp-753207",
"created_at": "2022-09-04T14:39:14.445327Z",
"structure_string": "Li2 Mn2 P2 O8\n1.0\n4.553238 2.562857 0.000000\n-4.553238 2.562857 0.000000\n0.000000 0.801769 8.123536\nLi Mn P O\n2 2 2 8\ndirect\n0.823783 0.995025 0.016247 Li\n0.995025 0.823783 0.516247 Li\n0.646404 0.257966 0.710732 Mn\n0.257966 0.646404 0.210732 Mn\n0.629743 0.315936 0.296578 P\n0.315936 0.629743 0.796578 P\n0.312083 0.028617 0.320441 O\n0.792808 0.395695 0.459536 O\n0.837616 0.269804 0.174195 O\n0.617334 0.592645 0.230872 O\n0.028617 0.312083 0.820441 O\n0.395695 0.792808 0.959536 O\n0.269804 0.837616 0.674195 O\n0.592645 0.617334 0.730872 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.7475456180258777,
"density_atomic": 0.07384280822040651,
"volume": 189.59192286150204,
"volume_molar": 8.155351760221624,
"formula_full": "Li2 Mn2 P2 O8",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -108.20936938,
"energy_per_atom": -7.72924067,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.37736938,
"band_gap": 3.2595,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999767,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.433000Z",
"spacegroup": 9
},
{
"id": "mp-25387",
"created_at": "2022-09-04T14:40:20.462376Z",
"structure_string": "Li2 Mo4 O8\n1.0\n5.155599 0.000000 2.976587\n1.718533 4.860746 2.976587\n0.000000 0.000000 5.953173\nLi Mo O\n2 4 8\ndirect\n0.125001 0.125000 0.125000 Li\n0.875000 0.874999 0.875001 Li\n0.499999 0.500001 0.500000 Mo\n0.500001 0.000000 0.500000 Mo\n0.000001 0.500001 0.500000 Mo\n0.499999 0.500001 0.000000 Mo\n0.749094 0.749094 0.252718 O\n0.749094 0.749094 0.749094 O\n0.250907 0.250906 0.747281 O\n0.250907 0.747282 0.250906 O\n0.250907 0.250906 0.250906 O\n0.747282 0.250906 0.250906 O\n0.749095 0.252717 0.749095 O\n0.252719 0.749094 0.749095 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O",
"density": 5.850656879903204,
"density_atomic": 0.09384204731701186,
"volume": 149.18685600183036,
"volume_molar": 6.4173160456062375,
"formula_full": "Li2 Mo4 O8",
"formula_reduced": "Li(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -111.59469151,
"energy_per_atom": -7.971049393571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.29069151,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.279000Z",
"spacegroup": 227
}
]
}