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{
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{
"id": "mp-1184317",
"created_at": "2022-09-04T14:39:10.739878Z",
"structure_string": "Gd2 Mg2 O5\n1.0\n3.899529 0.000000 0.000000\n0.000000 3.899529 0.000000\n0.000000 0.000000 7.303567\nGd Mg O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.500000 0.500000 0.239884 Mg\n0.500000 0.500000 0.760116 Mg\n0.500000 0.000000 0.201164 O\n0.500000 0.000000 0.798836 O\n0.000000 0.500000 0.201164 O\n0.000000 0.500000 0.798836 O\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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"Mg",
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"density": 6.625190672832506,
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"formula_full": "Gd2 Mg2 O5",
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{
"id": "mp-1175318",
"created_at": "2022-09-04T14:39:10.740435Z",
"structure_string": "Li14 Mn10 O24\n1.0\n5.918320 0.088081 -0.520530\n1.102158 7.465290 1.506484\n0.276815 -0.069060 9.958587\nLi Mn O\n14 10 24\ndirect\n0.333264 0.666684 0.000006 Li\n0.833395 0.666658 0.000000 Li\n0.460071 0.166354 0.253961 Li\n0.960126 0.166363 0.253951 Li\n0.206548 0.166968 0.746052 Li\n0.706591 0.166984 0.746037 Li\n0.114570 0.517039 0.240940 Li\n0.614607 0.516941 0.240965 Li\n0.052098 0.816303 0.759059 Li\n0.552057 0.816384 0.759037 Li\n0.367281 0.507138 0.757230 Li\n0.867295 0.507125 0.757221 Li\n0.299354 0.826208 0.242774 Li\n0.799402 0.826192 0.242770 Li\n0.583449 0.666732 0.499988 Mn\n0.997402 0.990126 0.003708 Mn\n0.169266 0.343220 0.996305 Mn\n0.250937 0.999270 0.502253 Mn\n0.915707 0.334022 0.497784 Mn\n0.083235 0.666696 0.499911 Mn\n0.497456 0.990017 0.003728 Mn\n0.669202 0.343319 0.996279 Mn\n0.750954 0.999049 0.502055 Mn\n0.415678 0.334228 0.497968 Mn\n0.237326 0.082553 0.104880 O\n0.737292 0.082575 0.104855 O\n0.429370 0.250759 0.895152 O\n0.929333 0.250789 0.895123 O\n0.457367 0.094111 0.619180 O\n0.957331 0.094117 0.619117 O\n0.209322 0.239197 0.380877 O\n0.709316 0.239192 0.380830 O\n0.419756 0.398901 0.108221 O\n0.919747 0.398904 0.108241 O\n0.246917 0.934438 0.891767 O\n0.746900 0.934437 0.891778 O\n0.124378 0.425115 0.614897 O\n0.624434 0.425154 0.614911 O\n0.042295 0.908209 0.385099 O\n0.542244 0.908202 0.385063 O\n0.051997 0.771014 0.117207 O\n0.552007 0.770941 0.117224 O\n0.114662 0.562310 0.882806 O\n0.614665 0.562398 0.882783 O\n0.291584 0.758208 0.620324 O\n0.791606 0.758200 0.620307 O\n0.375107 0.575129 0.379709 O\n0.875096 0.575128 0.379668 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.882229670516823,
"density_atomic": 0.10889513806240195,
"volume": 440.7910293707859,
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"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.21527232,
"energy_per_atom": -7.06698484,
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"band_gap": 0.6867999999999999,
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"total_magnetization": 8.41e-05,
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"updated_at": "2021-11-28T01:34:36.885000Z",
"spacegroup": 2
},
{
"id": "mp-569373",
"created_at": "2022-09-04T14:39:10.742830Z",
"structure_string": "Li16 Zn4 Ge6\n1.0\n8.397848 -3.782528 0.000000\n8.397848 3.782528 0.000000\n6.694135 0.000000 6.326130\nLi Zn Ge\n16 4 6\ndirect\n0.060440 0.060440 0.060440 Li\n0.296833 0.593922 0.956031 Li\n0.560440 0.560440 0.560440 Li\n0.205339 0.907463 0.559246 Li\n0.593922 0.956031 0.296833 Li\n0.059246 0.407463 0.705339 Li\n0.907463 0.559246 0.205339 Li\n0.796833 0.456031 0.093922 Li\n0.956031 0.296833 0.593922 Li\n0.559246 0.205339 0.907463 Li\n0.456031 0.093922 0.796833 Li\n0.705339 0.059246 0.407463 Li\n0.093922 0.796833 0.456031 Li\n0.458225 0.458225 0.458225 Li\n0.958225 0.958225 0.958225 Li\n0.407463 0.705339 0.059246 Li\n0.674783 0.674783 0.674783 Zn\n0.335808 0.335808 0.335808 Zn\n0.835808 0.835808 0.835808 Zn\n0.174783 0.174783 0.174783 Zn\n0.179777 0.502055 0.828450 Ge\n0.679777 0.328450 0.002055 Ge\n0.828450 0.179777 0.502055 Ge\n0.328450 0.002055 0.679777 Ge\n0.002055 0.679777 0.328450 Ge\n0.502055 0.828450 0.179777 Ge\n",
"nsites": 26,
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"elements": [
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"Zn",
"Ge"
],
"chemical_system": "Ge-Li-Zn",
"density": 3.3406274185482285,
"density_atomic": 0.06469267045117487,
"volume": 401.900243391913,
"volume_molar": 9.308845527632155,
"formula_full": "Li16 Zn4 Ge6",
"formula_reduced": "Li8Zn2Ge3",
"formula_anonymous": "A2B3C8",
"energy": -72.44201835,
"energy_per_atom": -2.786231475,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:45.002000Z",
"spacegroup": 161
},
{
"id": "mp-1219053",
"created_at": "2022-09-04T14:39:18.873080Z",
"structure_string": "Sm1 Eu1 S2\n1.0\n4.085963 0.000000 0.000000\n0.000000 4.085963 0.000000\n0.000000 0.000000 5.767219\nSm Eu S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Eu\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
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"elements": [
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"Eu",
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"chemical_system": "Eu-S-Sm",
"density": 6.319944457425492,
"density_atomic": 0.04154365364400522,
"volume": 96.28426123221358,
"volume_molar": 14.495934352825032,
"formula_full": "Sm1 Eu1 S2",
"formula_reduced": "SmEuS2",
"formula_anonymous": "ABC2",
"energy": -32.60178803,
"energy_per_atom": -8.1504470075,
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"energy_uncorrected": -31.59578803,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:36.809000Z",
"spacegroup": 123
},
{
"id": "mp-1234791",
"created_at": "2022-09-04T14:39:10.722580Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n-0.001533 -5.680657 0.119308\n-5.468840 -0.001478 0.165393\n0.225757 0.181016 -9.194625\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.533311 0.511622 0.713720 Sr\n0.951374 0.046385 0.246105 Sr\n0.031084 0.953562 0.745183 Pr\n0.420937 0.534277 0.336332 Pr\n0.553051 0.549230 0.031023 Mg\n0.042840 0.469552 0.960905 Fe\n0.491498 0.020555 0.525048 Fe\n0.979628 0.494042 0.508343 Ru\n0.516626 0.015285 0.981244 Ru\n0.977045 0.384748 0.717857 O\n0.451189 0.099319 0.780287 O\n0.998251 0.588599 0.307597 O\n0.539658 0.845395 0.174231 O\n0.214483 0.216606 0.457602 O\n0.776458 0.268024 0.028360 O\n0.764221 0.758096 0.911866 O\n0.259514 0.728803 0.559757 O\n0.755389 0.781114 0.556771 O\n0.283770 0.720220 0.915015 O\n0.310365 0.298650 0.088397 O\n0.696927 0.275440 0.446029 O\n",
"nsites": 21,
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"elements": [
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"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Mg-O-Pr-Ru-Sr",
"density": 5.745413025244621,
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"volume": 285.31562417438215,
"volume_molar": 8.181956427644705,
"formula_full": "Sr2 Pr2 Mg1 Fe2 Ru2 O12",
"formula_reduced": "Sr2Pr2MgFe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
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"updated_at": "2021-11-28T01:34:34.881000Z",
"spacegroup": 1
},
{
"id": "mp-714960",
"created_at": "2022-09-04T14:39:10.731175Z",
"structure_string": "V4 O8\n1.0\n-0.071060 0.098145 5.888648\n5.136683 0.099431 2.882900\n-3.400733 4.804309 0.120916\nV O\n4 8\ndirect\n0.500283 0.500050 0.000069 V\n0.499682 0.500237 0.500247 V\n0.000002 0.999740 0.499978 V\n0.499987 0.999948 0.499771 V\n0.267314 0.529884 0.261192 O\n0.261859 0.971241 0.268631 O\n0.267957 0.970387 0.702761 O\n0.702626 0.528667 0.267585 O\n0.297354 0.471465 0.732500 O\n0.731914 0.029687 0.297214 O\n0.738250 0.028625 0.731247 O\n0.732772 0.470069 0.738806 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-V",
"density": 3.7406971245046687,
"density_atomic": 0.08148151609800983,
"volume": 147.27266470552453,
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"formula_full": "V4 O8",
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"energy": -103.74599338,
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"updated_at": "2021-11-28T01:34:24.241000Z",
"spacegroup": 141
},
{
"id": "mp-1176139",
"created_at": "2022-09-04T14:39:10.811952Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.109123 0.000000 0.000000\n-0.095227 5.908349 0.000000\n-1.814811 -2.552276 9.546972\nLi Mn Co O\n9 2 5 16\ndirect\n0.498526 0.750563 0.000869 Li\n0.261094 0.374556 0.743732 Li\n0.508559 0.244806 0.995742 Li\n0.241150 0.867550 0.745813 Li\n0.751322 0.127859 0.254019 Li\n0.743739 0.635275 0.257442 Li\n0.997198 0.498331 0.498576 Li\n0.997195 0.006145 0.502631 Li\n0.746626 0.627058 0.749108 Li\n0.002047 0.992672 0.996710 Mn\n0.000379 0.492963 0.994666 Mn\n0.503760 0.261308 0.505272 Co\n0.246673 0.876190 0.250051 Co\n0.752842 0.120999 0.749926 Co\n0.498000 0.751051 0.509126 Co\n0.255440 0.376656 0.252018 Co\n0.349765 0.053369 0.127859 O\n0.116215 0.702806 0.891881 O\n0.358189 0.541864 0.122313 O\n0.105163 0.160266 0.870589 O\n0.617505 0.448905 0.381253 O\n0.587096 0.936170 0.374254 O\n0.849965 0.848474 0.633399 O\n0.847291 0.294894 0.628434 O\n0.657166 0.408547 0.867638 O\n0.403633 0.067186 0.631707 O\n0.658922 0.951277 0.875086 O\n0.370443 0.567740 0.614876 O\n0.895406 0.827273 0.125386 O\n0.898744 0.290190 0.110188 O\n0.142954 0.204410 0.376193 O\n0.136992 0.692650 0.363243 O\n",
"nsites": 32,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.165912337547188,
"density_atomic": 0.11103805107426531,
"volume": 288.1894962169096,
"volume_molar": 5.423492849286617,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.6029052,
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"updated_at": "2021-11-28T01:34:37.147000Z",
"spacegroup": 1
},
{
"id": "mp-1188347",
"created_at": "2022-09-04T14:39:10.896059Z",
"structure_string": "C12 N8\n1.0\n5.085362 0.000000 0.000000\n0.000000 5.085362 0.000000\n0.000000 0.000000 5.085362\nC N\n12 8\ndirect\n0.503235 0.844052 0.155948 C\n0.844052 0.844052 0.496765 C\n0.844052 0.503235 0.155948 C\n0.503235 0.155948 0.844052 C\n0.844052 0.155948 0.503235 C\n0.844052 0.496765 0.844052 C\n0.496765 0.844052 0.844052 C\n0.155948 0.844052 0.503235 C\n0.155948 0.503235 0.844052 C\n0.496765 0.155948 0.155948 C\n0.155948 0.155948 0.496765 C\n0.155948 0.496765 0.155948 C\n0.754682 0.754682 0.245318 N\n0.754682 0.245318 0.754682 N\n0.245318 0.754682 0.754682 N\n0.245318 0.245318 0.245318 N\n0.269684 0.269684 0.730316 N\n0.269684 0.730316 0.269684 N\n0.730316 0.269684 0.269684 N\n0.730316 0.730316 0.730316 N\n",
"nsites": 20,
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"elements": [
"C",
"N"
],
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"density": 3.2346857019465185,
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"volume": 131.51207207047366,
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"formula_full": "C12 N8",
"formula_reduced": "C3N2",
"formula_anonymous": "A2B3",
"energy": -172.14179856,
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"updated_at": "2021-11-28T01:34:23.283000Z",
"spacegroup": 215
},
{
"id": "mp-1176310",
"created_at": "2022-09-04T14:39:10.915964Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.882663 -0.129311 1.438338\n2.346284 7.378734 -0.566424\n-0.304760 -0.150860 7.756027\nLi Mn Co O\n9 2 5 16\ndirect\n0.983351 0.139455 0.389455 Li\n0.016649 0.610545 0.860545 Li\n0.501065 0.013171 0.511236 Li\n0.498935 0.488764 0.986829 Li\n0.000000 0.875000 0.625000 Li\n0.000000 0.375000 0.125000 Li\n0.498935 0.736829 0.738764 Li\n0.501065 0.261236 0.263171 Li\n0.500000 0.375000 0.625000 Li\n0.000000 0.001918 0.998082 Mn\n0.000000 0.748082 0.251918 Mn\n0.000000 0.496068 0.503932 Co\n0.500000 0.875000 0.125000 Co\n0.000000 0.253932 0.746068 Co\n0.500000 0.622601 0.377399 Co\n0.500000 0.127399 0.872601 Co\n0.752878 0.983335 0.233335 O\n0.772373 0.498373 0.748373 O\n0.252918 0.855544 0.350670 O\n0.256847 0.352479 0.872655 O\n0.769551 0.751037 0.485024 O\n0.769551 0.235024 0.001037 O\n0.256847 0.622655 0.602479 O\n0.252918 0.100670 0.105544 O\n0.227627 0.251627 0.501627 O\n0.247122 0.766665 0.016665 O\n0.743153 0.127345 0.647521 O\n0.747082 0.649330 0.144456 O\n0.230449 0.998963 0.764976 O\n0.230449 0.514976 0.248963 O\n0.747082 0.894456 0.899330 O\n0.743153 0.397521 0.377345 O\n",
"nsites": 32,
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"elements": [
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"Mn",
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"O"
],
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"density": 4.22629367589166,
"density_atomic": 0.11264745271015608,
"volume": 284.0721137506462,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.790653,
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"updated_at": "2021-11-28T01:34:43.148000Z",
"spacegroup": 12
},
{
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{
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}