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{
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{
"id": "mp-754081",
"created_at": "2022-09-04T14:40:21.343719Z",
"structure_string": "Li6 Ti2 V6 O16\n1.0\n1.243158 3.888217 -0.000172\n6.511373 0.058884 0.004834\n-2.709252 -1.275180 -12.650892\nLi Ti V O\n6 2 6 16\ndirect\n0.939068 0.438303 0.320519 Li\n0.939158 0.938180 0.820530 Li\n0.175204 0.648602 0.002192 Li\n0.175148 0.148859 0.502305 Li\n0.060448 0.055683 0.179856 Li\n0.060488 0.555669 0.679897 Li\n0.295902 0.761042 0.356654 Ti\n0.295643 0.261034 0.856559 Ti\n0.390465 0.870570 0.654403 V\n0.710005 0.725730 0.149246 V\n0.609649 0.624371 0.847655 V\n0.390710 0.370495 0.154425 V\n0.710105 0.225635 0.649293 V\n0.609718 0.124412 0.347731 V\n0.338885 0.812053 0.494288 O\n0.339014 0.311672 0.994128 O\n0.434548 0.449121 0.322011 O\n0.434479 0.948933 0.821756 O\n0.882085 0.397355 0.164944 O\n0.882022 0.897216 0.664901 O\n0.224804 0.710923 0.164186 O\n0.224742 0.211267 0.664277 O\n0.774139 0.774355 0.326397 O\n0.774221 0.274174 0.826334 O\n0.122783 0.092421 0.341830 O\n0.122811 0.592487 0.841888 O\n0.560759 0.059925 0.184912 O\n0.560926 0.559719 0.685001 O\n0.649304 0.698258 0.000026 O\n0.649380 0.198129 0.500058 O\n",
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"elements": [
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"volume": 319.3226875234406,
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"formula_full": "Li6 Ti2 V6 O16",
"formula_reduced": "Li3TiV3O8",
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"total_magnetization": 5.2e-06,
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"updated_at": "2021-11-28T01:35:02.585000Z",
"spacegroup": 8
},
{
"id": "mp-754082",
"created_at": "2022-09-04T14:44:57.562685Z",
"structure_string": "Li6 Mn2 O1 F11\n1.0\n5.077578 0.013114 0.013694\n-2.522241 1.569546 4.663122\n2.532245 -7.219958 4.475742\nLi Mn O F\n6 2 1 11\ndirect\n0.139439 0.344996 0.063662 Li\n0.360882 0.407371 0.694307 Li\n0.639302 0.600013 0.330500 Li\n0.858214 0.143976 0.402964 Li\n0.816840 0.606759 0.941229 Li\n0.624945 0.124635 0.832287 Li\n0.169904 0.901761 0.567778 Mn\n0.336942 0.858674 0.180466 Mn\n0.410203 0.872219 0.379893 O\n0.066412 0.023645 0.222566 F\n0.091603 0.573755 0.690251 F\n0.549213 0.636906 0.137575 F\n0.238230 0.249703 0.473781 F\n0.253626 0.789307 0.983066 F\n0.787403 0.725438 0.533461 F\n0.751822 0.214275 0.024720 F\n0.458275 0.381802 0.874053 F\n0.539360 0.102430 0.614833 F\n0.929833 0.465984 0.278518 F\n0.959880 0.970777 0.764831 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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],
"chemical_system": "F-Li-Mn-O",
"density": 3.0185838008617165,
"density_atomic": 0.09656386207007389,
"volume": 207.11681959744442,
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"formula_full": "Li6 Mn2 O1 F11",
"formula_reduced": "Li6Mn2OF11",
"formula_anonymous": "AB2C6D11",
"energy": -113.63209509,
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"updated_at": "2021-11-28T01:36:45.005000Z",
"spacegroup": 1
},
{
"id": "mp-754083",
"created_at": "2022-09-04T14:40:08.135672Z",
"structure_string": "Li2 Ni5 O7\n1.0\n2.053843 4.652868 0.000000\n-2.053843 4.652868 0.000000\n0.000000 0.992332 6.527175\nLi Ni O\n2 5 7\ndirect\n0.566978 0.566978 0.781250 Li\n0.433022 0.433022 0.218750 Li\n0.282485 0.282485 0.643814 Ni\n0.860431 0.860431 0.929773 Ni\n0.139569 0.139569 0.070227 Ni\n0.000000 0.000000 0.500000 Ni\n0.717515 0.717515 0.356186 Ni\n0.791228 0.791228 0.637788 O\n0.068007 0.068007 0.787635 O\n0.344229 0.344229 0.923824 O\n0.931993 0.931993 0.212365 O\n0.655771 0.655771 0.076176 O\n0.500000 0.500000 0.500000 O\n0.208772 0.208772 0.362212 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 5.581836779551975,
"density_atomic": 0.11222375838783027,
"volume": 124.75076758361519,
"volume_molar": 5.3661905879041125,
"formula_full": "Li2 Ni5 O7",
"formula_reduced": "Li2Ni5O7",
"formula_anonymous": "A2B5C7",
"energy": -86.41609255,
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"updated_at": "2021-11-28T01:34:47.251000Z",
"spacegroup": 12
},
{
"id": "mp-754084",
"created_at": "2022-09-04T14:45:39.832519Z",
"structure_string": "Cu4 O2 F4\n1.0\n0.000000 4.629377 5.078442\n3.363999 0.000000 5.078442\n3.363999 4.629377 0.000000\nCu O F\n4 2 4\ndirect\n0.125000 0.125000 0.625000 Cu\n0.125000 0.125000 0.125000 Cu\n0.125000 0.625000 0.125000 Cu\n0.625000 0.125000 0.125000 Cu\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.256679 0.256679 0.743321 F\n0.506679 0.506679 0.993321 F\n0.743321 0.743321 0.256679 F\n0.993321 0.993321 0.506679 F\n",
"nsites": 10,
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"elements": [
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"O",
"F"
],
"chemical_system": "Cu-F-O",
"density": 3.8021597517875496,
"density_atomic": 0.06322096198414844,
"volume": 158.17538496974038,
"volume_molar": 9.525544330549648,
"formula_full": "Cu4 O2 F4",
"formula_reduced": "Cu2OF2",
"formula_anonymous": "AB2C2",
"energy": -48.27842339,
"energy_per_atom": -4.827842339,
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"energy_uncorrected": -45.05642338999999,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.269000Z",
"spacegroup": 70
},
{
"id": "mp-754085",
"created_at": "2022-09-04T14:48:31.179283Z",
"structure_string": "Li4 Bi2 S4\n1.0\n3.997843 0.000000 0.000000\n0.000000 4.026448 0.000000\n0.000000 0.000000 13.499547\nLi Bi S\n4 2 4\ndirect\n0.429055 0.500000 0.242907 Li\n0.070945 0.000000 0.742907 Li\n0.929055 0.000000 0.257093 Li\n0.570945 0.500000 0.757093 Li\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.431662 0.000000 0.352965 S\n0.068338 0.500000 0.852965 S\n0.931662 0.500000 0.147035 S\n0.568338 0.000000 0.647035 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Bi",
"S"
],
"chemical_system": "Bi-Li-S",
"density": 4.386139744477713,
"density_atomic": 0.04601855474814546,
"volume": 217.30365185801492,
"volume_molar": 13.086331791510014,
"formula_full": "Li4 Bi2 S4",
"formula_reduced": "Li2BiS2",
"formula_anonymous": "AB2C2",
"energy": -42.22067175,
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"updated_at": "2021-11-28T01:40:02.685000Z",
"spacegroup": 58
},
{
"id": "mp-754086",
"created_at": "2022-09-04T14:46:25.394484Z",
"structure_string": "Li4 Cu2 S4\n1.0\n3.944790 3.969715 -0.050622\n-0.004210 7.942027 -0.000605\n0.051385 -0.000349 5.805731\nLi Cu S\n4 2 4\ndirect\n0.006887 0.496722 0.762381 Li\n0.006775 0.996443 0.762379 Li\n0.010718 0.498688 0.261651 Li\n0.010755 0.990421 0.261605 Li\n0.498810 0.000574 0.262645 Cu\n0.499771 0.000072 0.765488 Cu\n0.045611 0.227190 0.510868 S\n0.509009 0.767372 0.012518 S\n0.508771 0.223688 0.012616 S\n0.956705 0.771629 0.513801 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Cu",
"S"
],
"chemical_system": "Cu-Li-S",
"density": 2.582978222866995,
"density_atomic": 0.054942350285731606,
"volume": 182.00895935456506,
"volume_molar": 10.960835728143097,
"formula_full": "Li4 Cu2 S4",
"formula_reduced": "Li2CuS2",
"formula_anonymous": "AB2C2",
"energy": -42.24966401,
"energy_per_atom": -4.224966401,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:31.602000Z",
"spacegroup": 38
},
{
"id": "mp-754087",
"created_at": "2022-09-04T14:45:55.735908Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n5.032249 0.000000 0.000000\n-0.061449 5.333610 0.000000\n-0.011054 -0.059995 6.639711\nLi Fe Si O\n3 2 2 8\ndirect\n0.500539 0.174350 0.006554 Li\n0.005299 0.814317 0.503026 Li\n0.996682 0.346162 0.760469 Li\n0.003661 0.817670 0.019213 Fe\n0.499633 0.174783 0.499525 Fe\n0.002081 0.324876 0.252621 Si\n0.513063 0.685779 0.752144 Si\n0.890345 0.194151 0.041326 O\n0.324803 0.266532 0.262907 O\n0.941102 0.621222 0.265999 O\n0.876943 0.183428 0.460280 O\n0.398227 0.843638 0.556072 O\n0.840932 0.686714 0.749309 O\n0.405785 0.385650 0.729774 O\n0.398835 0.820289 0.953459 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.950774904965468,
"density_atomic": 0.08417026679484442,
"volume": 178.21019905474242,
"volume_molar": 7.154712690501852,
"formula_full": "Li3 Fe2 Si2 O8",
"formula_reduced": "Li3Fe2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -110.82839981,
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"updated_at": "2021-11-28T01:37:13.956000Z",
"spacegroup": 1
},
{
"id": "mp-754088",
"created_at": "2022-09-04T14:47:03.870712Z",
"structure_string": "Li4 Cr1 Fe3 O8\n1.0\n2.982638 5.168046 0.000000\n-2.982638 5.168046 0.000000\n0.000000 1.724347 4.896947\nLi Cr Fe O\n4 1 3 8\ndirect\n0.750847 0.750847 0.997731 Li\n0.249153 0.249153 0.002269 Li\n0.248546 0.751454 0.000000 Li\n0.751454 0.248546 0.000000 Li\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.628571 0.628571 0.728839 O\n0.872036 0.369958 0.271741 O\n0.128109 0.128109 0.727046 O\n0.369958 0.872036 0.271741 O\n0.127964 0.630042 0.728259 O\n0.371429 0.371429 0.271161 O\n0.630042 0.127964 0.728259 O\n0.871891 0.871891 0.272954 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.127947074178632,
"density_atomic": 0.10598335566519955,
"volume": 150.96710138659748,
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"formula_full": "Li4 Cr1 Fe3 O8",
"formula_reduced": "Li4CrFe3O8",
"formula_anonymous": "AB3C4D8",
"energy": -115.18549806,
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"updated_at": "2021-11-28T01:37:54.078000Z",
"spacegroup": 12
},
{
"id": "mp-754090",
"created_at": "2022-09-04T14:45:15.132218Z",
"structure_string": "Li4 Fe2 Te1 W1 O12\n1.0\n5.412738 -0.011031 -0.009072\n5.996918 9.042976 -0.010744\n5.995790 6.132026 4.209283\nLi Fe Te W O\n4 2 1 1 12\ndirect\n0.292984 0.005421 0.285100 Li\n0.287000 0.492650 0.298710 Li\n0.789485 0.999557 0.787129 Li\n0.786893 0.500220 0.785841 Li\n0.499667 0.000521 0.503559 Fe\n0.505539 0.499532 0.502922 Fe\n0.999142 0.501013 0.998893 Te\n0.004573 0.997978 0.005159 W\n0.373501 0.309131 0.111017 O\n0.230573 0.116003 0.634168 O\n0.123820 0.316124 0.732575 O\n0.879206 0.204631 0.217176 O\n0.367607 0.808610 0.124554 O\n0.734762 0.367921 0.373929 O\n0.221514 0.631138 0.623588 O\n0.633032 0.177914 0.868600 O\n0.112212 0.820110 0.734834 O\n0.871256 0.698046 0.235171 O\n0.737675 0.881366 0.363770 O\n0.620762 0.672117 0.884508 O\n",
"nsites": 20,
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"elements": [
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"Fe",
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"W",
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],
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"density": 5.161507464813888,
"density_atomic": 0.09669921515775941,
"volume": 206.8269113391573,
"volume_molar": 6.227703865202227,
"formula_full": "Li4 Fe2 Te1 W1 O12",
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"formula_anonymous": "ABC2D4E12",
"energy": -137.01890389,
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"updated_at": "2021-11-28T01:36:56.928000Z",
"spacegroup": 1
},
{
"id": "mp-754091",
"created_at": "2022-09-04T14:41:53.973591Z",
"structure_string": "Li8 Cr4 O12\n1.0\n-5.097948 -0.000003 0.041770\n-1.768332 0.000003 4.826395\n0.000005 8.634105 0.000007\nLi Cr O\n8 4 12\ndirect\n0.000001 0.500000 0.500035 Li\n0.500001 0.500000 0.999963 Li\n0.000001 0.000000 0.999942 Li\n0.500000 0.000000 0.500058 Li\n0.000001 0.500000 0.840593 Li\n0.500000 0.500000 0.340651 Li\n0.000001 0.500000 0.159350 Li\n0.500000 0.500001 0.659403 Li\n0.500002 0.000001 0.828832 Cr\n0.000000 0.000000 0.671166 Cr\n0.000001 0.999999 0.328741 Cr\n0.499993 0.999992 0.171292 Cr\n0.217691 0.773482 0.500061 O\n0.717699 0.773475 0.999930 O\n0.782310 0.226519 0.500061 O\n0.282299 0.226524 0.999931 O\n0.250158 0.225561 0.318553 O\n0.750066 0.225381 0.818490 O\n0.250054 0.225377 0.681494 O\n0.750191 0.225556 0.181458 O\n0.749943 0.774626 0.681494 O\n0.249810 0.774444 0.181460 O\n0.749843 0.774439 0.318553 O\n0.249932 0.774622 0.818489 O\n",
"nsites": 24,
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"elements": [
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"volume": 211.80191313855718,
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"formula_full": "Li8 Cr4 O12",
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"updated_at": "2021-11-28T01:35:32.029000Z",
"spacegroup": 12
},
{
"id": "mp-754092",
"created_at": "2022-09-04T14:44:05.280757Z",
"structure_string": "Sc4 Ti4 O12\n1.0\n5.155586 0.000000 0.000000\n0.000000 5.519722 0.000000\n0.000000 0.000000 7.539189\nSc Ti O\n4 4 12\ndirect\n0.980271 0.931055 0.749701 Sc\n0.519729 0.431055 0.749701 Sc\n0.480271 0.568945 0.249701 Sc\n0.019729 0.068945 0.249701 Sc\n0.001125 0.503645 0.506708 Ti\n0.498875 0.003645 0.506708 Ti\n0.501125 0.996355 0.006708 Ti\n0.998875 0.496355 0.006708 Ti\n0.855638 0.430237 0.258653 O\n0.816069 0.198307 0.580984 O\n0.828156 0.176845 0.944204 O\n0.683931 0.698307 0.580984 O\n0.671844 0.676845 0.944204 O\n0.644362 0.930237 0.258653 O\n0.355638 0.069763 0.758653 O\n0.316069 0.301693 0.080984 O\n0.328156 0.323155 0.444204 O\n0.183931 0.801693 0.080984 O\n0.171844 0.823155 0.444204 O\n0.144362 0.569763 0.758653 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sc",
"Ti",
"O"
],
"chemical_system": "O-Sc-Ti",
"density": 4.359703825171345,
"density_atomic": 0.09322022011928634,
"volume": 214.54572810928386,
"volume_molar": 6.460122870653981,
"formula_full": "Sc4 Ti4 O12",
"formula_reduced": "ScTiO3",
"formula_anonymous": "ABC3",
"energy": -187.07633182,
"energy_per_atom": -9.353816591000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.83233182,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9958642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.046000Z",
"spacegroup": 33
},
{
"id": "mp-754093",
"created_at": "2022-09-04T14:40:57.243282Z",
"structure_string": "Gd4 Cd2 O8\n1.0\n0.000000 4.871241 4.871241\n4.871241 0.000000 4.871241\n4.871241 4.871241 0.000000\nGd Cd O\n4 2 8\ndirect\n0.625000 0.625000 0.125000 Gd\n0.625000 0.625000 0.625000 Gd\n0.625000 0.125000 0.625000 Gd\n0.125000 0.625000 0.625000 Gd\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Cd\n0.839949 0.386684 0.386684 O\n0.386684 0.839949 0.386684 O\n0.863316 0.863316 0.410051 O\n0.863316 0.410051 0.863316 O\n0.410051 0.863316 0.863316 O\n0.863316 0.863316 0.863316 O\n0.386684 0.386684 0.386684 O\n0.386684 0.386684 0.839949 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Gd",
"Cd",
"O"
],
"chemical_system": "Cd-Gd-O",
"density": 7.052301786245037,
"density_atomic": 0.06055906911675744,
"volume": 231.17924704238936,
"volume_molar": 9.944242617714874,
"formula_full": "Gd4 Cd2 O8",
"formula_reduced": "Gd2CdO4",
"formula_anonymous": "AB2C4",
"energy": -141.03377549,
"energy_per_atom": -10.073841106428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.53777549,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9999733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.640000Z",
"spacegroup": 227
}
]
}