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{
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"results": [
{
"id": "mp-755727",
"created_at": "2022-09-04T14:45:02.541504Z",
"structure_string": "Li8 Mn2 V4 W2 O24\n1.0\n5.339623 -2.877018 4.159185\n0.578571 6.051081 4.163873\n-5.350142 -2.863127 4.182193\nLi Mn V W O\n8 2 4 2 24\ndirect\n0.787412 0.311621 0.211229 Li\n0.287394 0.311609 0.711198 Li\n0.799266 0.773633 0.705120 Li\n0.299239 0.773565 0.205104 Li\n0.274331 0.758365 0.716964 Li\n0.774310 0.758370 0.216938 Li\n0.288319 0.308226 0.216904 Li\n0.788350 0.308212 0.716883 Li\n0.506458 0.507149 0.994416 Mn\n0.006479 0.507255 0.494404 Mn\n0.005754 0.511856 0.994152 V\n0.505819 0.511884 0.494145 V\n0.014285 0.004835 0.485822 V\n0.514302 0.004827 0.985807 V\n0.505788 0.006585 0.490866 W\n0.005788 0.006572 0.990852 W\n0.747081 0.433296 0.961098 O\n0.247127 0.433327 0.461121 O\n0.928869 0.746611 0.955146 O\n0.428874 0.746622 0.455171 O\n0.925538 0.051296 0.754077 O\n0.425541 0.051287 0.254075 O\n0.040977 0.438320 0.763935 O\n0.540998 0.438323 0.263935 O\n0.743727 0.928797 0.443013 O\n0.243713 0.928786 0.943061 O\n0.041053 0.749169 0.569758 O\n0.540971 0.749169 0.069752 O\n0.937457 0.230961 0.451464 O\n0.437459 0.230957 0.951460 O\n0.242552 0.049981 0.571437 O\n0.742533 0.049974 0.071444 O\n0.933780 0.541270 0.254868 O\n0.433786 0.541264 0.754893 O\n0.056483 0.930061 0.257091 O\n0.556450 0.930077 0.757023 O\n0.054127 0.242402 0.069876 O\n0.554209 0.242401 0.569838 O\n0.237887 0.546729 0.061669 O\n0.737918 0.546758 0.561591 O\n",
"nsites": 40,
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"elements": [
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"volume_molar": 5.986009116128893,
"formula_full": "Li8 Mn2 V4 W2 O24",
"formula_reduced": "Li4MnV2WO12",
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"energy": -303.74615042,
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"spacegroup": 1
},
{
"id": "mp-1185334",
"created_at": "2022-09-04T14:45:02.615063Z",
"structure_string": "Li1 Ce1 Hg2\n1.0\n0.000000 3.640283 3.640283\n3.640283 0.000000 3.640283\n3.640283 3.640283 0.000000\nLi Ce Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ce\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
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"density": 9.435871143159437,
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"volume": 96.4795875699891,
"volume_molar": 14.52534142033052,
"formula_full": "Li1 Ce1 Hg2",
"formula_reduced": "LiCeHg2",
"formula_anonymous": "ABC2",
"energy": -9.87622049,
"energy_per_atom": -2.4690551225,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:47.362000Z",
"spacegroup": 225
},
{
"id": "mp-1198195",
"created_at": "2022-09-04T14:45:02.675525Z",
"structure_string": "Tm20 Ir12\n1.0\n10.741687 0.000000 0.000000\n0.000000 10.741687 0.000000\n0.000000 0.000000 6.306858\nTm Ir\n20 12\ndirect\n0.291095 0.087795 0.377294 Tm\n0.291095 0.912205 0.877294 Tm\n0.708905 0.087795 0.877294 Tm\n0.708905 0.912205 0.377294 Tm\n0.587795 0.791095 0.877294 Tm\n0.587795 0.208905 0.377294 Tm\n0.412205 0.791095 0.377294 Tm\n0.412205 0.208905 0.877294 Tm\n0.208905 0.412205 0.622706 Tm\n0.208905 0.587795 0.122706 Tm\n0.791095 0.412205 0.122706 Tm\n0.791095 0.587795 0.622706 Tm\n0.912205 0.708905 0.122706 Tm\n0.912205 0.291095 0.622706 Tm\n0.087795 0.708905 0.622706 Tm\n0.087795 0.291095 0.122706 Tm\n0.000000 0.000000 0.500000 Tm\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.846366 0.153634 0.250000 Ir\n0.846366 0.846366 0.750000 Ir\n0.153634 0.153634 0.750000 Ir\n0.153634 0.846366 0.250000 Ir\n0.653634 0.346366 0.750000 Ir\n0.653634 0.653634 0.250000 Ir\n0.346366 0.346366 0.250000 Ir\n0.346366 0.653634 0.750000 Ir\n0.500000 0.000000 0.120966 Ir\n0.500000 0.000000 0.620966 Ir\n0.000000 0.500000 0.879034 Ir\n0.000000 0.500000 0.379034 Ir\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Ir-Tm",
"density": 12.973093337652838,
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"volume": 727.7094918896225,
"volume_molar": 13.69490310171058,
"formula_full": "Tm20 Ir12",
"formula_reduced": "Tm5Ir3",
"formula_anonymous": "A3B5",
"energy": -223.84115741,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:47.074000Z",
"spacegroup": 130
},
{
"id": "mp-752681",
"created_at": "2022-09-04T14:45:02.966018Z",
"structure_string": "Eu6 W1 O12\n1.0\n4.335032 -5.015756 0.000000\n4.335032 5.015756 0.000000\n-1.468342 0.000000 6.464850\nEu W O\n6 1 12\ndirect\n0.139281 0.303229 0.605581 Eu\n0.394419 0.860719 0.696771 Eu\n0.696771 0.394419 0.860719 Eu\n0.303229 0.605581 0.139281 Eu\n0.605581 0.139281 0.303229 Eu\n0.860719 0.696771 0.394419 Eu\n0.000000 0.000000 0.000000 W\n0.073131 0.290105 0.966995 O\n0.033005 0.926869 0.709895 O\n0.406443 0.566331 0.823639 O\n0.176361 0.593557 0.433669 O\n0.709895 0.033005 0.926869 O\n0.433669 0.176361 0.593557 O\n0.566331 0.823639 0.406443 O\n0.290105 0.966995 0.073131 O\n0.823639 0.406443 0.566331 O\n0.593557 0.433669 0.176361 O\n0.966995 0.073131 0.290105 O\n0.926869 0.709895 0.033005 O\n",
"nsites": 19,
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"elements": [
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"W",
"O"
],
"chemical_system": "Eu-O-W",
"density": 7.605338956906088,
"density_atomic": 0.06758284088051088,
"volume": 281.1364505021733,
"volume_molar": 8.91075409310979,
"formula_full": "Eu6 W1 O12",
"formula_reduced": "Eu6WO12",
"formula_anonymous": "AB6C12",
"energy": -168.46593373,
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"updated_at": "2021-11-28T01:36:47.738000Z",
"spacegroup": 148
},
{
"id": "mp-1227783",
"created_at": "2022-09-04T14:45:02.968497Z",
"structure_string": "Ba2 Sr6 Mn6 O20\n1.0\n5.612246 0.000000 0.000000\n2.806123 6.382941 -0.017539\n0.000000 -0.034843 12.931301\nBa Sr Mn O\n2 6 6 20\ndirect\n0.966039 0.067922 0.644778 Ba\n0.033961 0.932078 0.355222 Ba\n0.530422 0.939156 0.142301 Sr\n0.469578 0.060844 0.857699 Sr\n0.759216 0.481568 0.890598 Sr\n0.240784 0.518432 0.109402 Sr\n0.740414 0.519171 0.390495 Sr\n0.259586 0.480829 0.609505 Sr\n0.630241 0.739518 0.652495 Mn\n0.369759 0.260482 0.347505 Mn\n0.867224 0.265551 0.151489 Mn\n0.132776 0.734449 0.848511 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.537019 0.925963 0.354649 O\n0.462981 0.074037 0.645351 O\n0.962431 0.075137 0.856748 O\n0.037569 0.924863 0.143252 O\n0.386050 0.781638 0.537046 O\n0.167688 0.218362 0.462954 O\n0.665464 0.214669 0.037974 O\n0.880133 0.785331 0.962026 O\n0.613950 0.218362 0.462954 O\n0.832312 0.781638 0.537046 O\n0.334536 0.785331 0.962026 O\n0.119867 0.214669 0.037974 O\n0.373456 0.759018 0.752361 O\n0.132474 0.240982 0.247639 O\n0.626544 0.240982 0.247639 O\n0.867526 0.759018 0.752361 O\n0.770429 0.459141 0.646574 O\n0.229571 0.540859 0.353426 O\n0.724388 0.551224 0.146984 O\n0.275612 0.448776 0.853016 O\n",
"nsites": 34,
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"elements": [
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"Mn",
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],
"chemical_system": "Ba-Mn-O-Sr",
"density": 5.1977770936529115,
"density_atomic": 0.0733976884181821,
"volume": 463.229847325512,
"volume_molar": 8.204809837728067,
"formula_full": "Ba2 Sr6 Mn6 O20",
"formula_reduced": "BaSr3Mn3O10",
"formula_anonymous": "AB3C3D10",
"energy": -254.86264785000003,
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"updated_at": "2021-11-28T01:36:45.173000Z",
"spacegroup": 12
},
{
"id": "mp-1206000",
"created_at": "2022-09-04T14:45:03.217306Z",
"structure_string": "Tm3 Mg3 Tl3\n1.0\n3.737904 -6.474239 0.000000\n3.737904 6.474239 0.000000\n0.000000 0.000000 4.656706\nTm Mg Tl\n3 3 3\ndirect\n0.571465 0.000000 0.000000 Tm\n0.000000 0.571465 0.000000 Tm\n0.428535 0.428535 0.000000 Tm\n0.244316 0.000000 0.500000 Mg\n0.000000 0.244316 0.500000 Mg\n0.755684 0.755684 0.500000 Mg\n0.333333 0.666667 0.500000 Tl\n0.666667 0.333333 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n",
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"volume": 225.3853513766848,
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"formula_full": "Tm3 Mg3 Tl3",
"formula_reduced": "TmMgTl",
"formula_anonymous": "ABC",
"energy": -27.883648110000003,
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"spacegroup": 189
},
{
"id": "mp-1103890",
"created_at": "2022-09-04T14:45:03.230448Z",
"structure_string": "Zn2 S2 O10\n1.0\n-3.491376 -3.948335 0.000000\n-3.491376 3.948335 0.000000\n3.432660 0.000000 -6.614306\nZn S O\n2 2 10\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.659516 0.340484 0.750000 S\n0.340484 0.659516 0.250000 S\n0.104731 0.895269 0.750000 O\n0.895269 0.104731 0.250000 O\n0.667790 0.133427 0.849263 O\n0.866573 0.332210 0.650737 O\n0.332210 0.866573 0.150737 O\n0.133427 0.667790 0.349263 O\n0.379177 0.277617 0.599685 O\n0.722383 0.620823 0.900315 O\n0.620823 0.722383 0.400315 O\n0.277617 0.379177 0.099685 O\n",
"nsites": 14,
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{
"id": "mp-1222311",
"created_at": "2022-09-04T14:45:03.295164Z",
"structure_string": "Li1 Ge1 Sb1 Te3\n1.0\n2.145598 -3.716284 0.000000\n2.145598 3.716284 0.000000\n0.000000 0.000000 10.699158\nLi Ge Sb Te\n1 1 1 3\ndirect\n0.333333 0.666667 0.663409 Li\n0.666667 0.333333 0.350095 Ge\n0.000000 0.000000 0.999431 Sb\n0.666667 0.333333 0.823890 Te\n0.333333 0.666667 0.169314 Te\n0.000000 0.000000 0.493860 Te\n",
"nsites": 6,
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"formula_full": "Li1 Ge1 Sb1 Te3",
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{
"id": "mp-680039",
"created_at": "2022-09-04T14:45:02.615840Z",
"structure_string": "Ce4 Lu11 S22\n1.0\n1.940242 19.308300 0.000000\n-1.940242 19.308300 0.000000\n0.000000 0.259546 11.211447\nCe Lu S\n4 11 22\ndirect\n0.895699 0.895699 0.512448 Ce\n0.104301 0.104301 0.487552 Ce\n0.367033 0.367033 0.150826 Ce\n0.632967 0.632967 0.849174 Ce\n0.538027 0.538027 0.770253 Lu\n0.069592 0.069592 0.138442 Lu\n0.342520 0.342520 0.800495 Lu\n0.736801 0.736801 0.852123 Lu\n0.263199 0.263199 0.147877 Lu\n0.202399 0.202399 0.558935 Lu\n0.657480 0.657480 0.199505 Lu\n0.797601 0.797601 0.441065 Lu\n0.000000 0.000000 0.500000 Lu\n0.930408 0.930408 0.861558 Lu\n0.461973 0.461973 0.229747 Lu\n0.745061 0.745061 0.619513 S\n0.555185 0.555185 0.993241 S\n0.453439 0.453439 0.468325 S\n0.169168 0.169168 0.347828 S\n0.008035 0.008035 0.259104 S\n0.649977 0.649977 0.591457 S\n0.719539 0.719539 0.089272 S\n0.830832 0.830832 0.652172 S\n0.865138 0.865138 0.951447 S\n0.444815 0.444815 0.006759 S\n0.254939 0.254939 0.380487 S\n0.134862 0.134862 0.048553 S\n0.350023 0.350023 0.408543 S\n0.189762 0.189762 0.809129 S\n0.810238 0.810238 0.190871 S\n0.280461 0.280461 0.910728 S\n0.407248 0.407248 0.713399 S\n0.991965 0.991965 0.740896 S\n0.912741 0.912741 0.251782 S\n0.087259 0.087259 0.748218 S\n0.592752 0.592752 0.286601 S\n0.546561 0.546561 0.531675 S\n",
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"formula_full": "Ce4 Lu11 S22",
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{
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{
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"structure_string": "Na12 Cr4 O16\n1.0\n5.661523 0.000000 0.000000\n0.000000 7.148580 0.000000\n0.000000 0.000000 12.351392\nNa Cr O\n12 4 16\ndirect\n0.796598 0.000592 0.836696 Na\n0.203402 0.999408 0.163304 Na\n0.296598 0.999408 0.663304 Na\n0.203402 0.500592 0.163304 Na\n0.703402 0.000592 0.336696 Na\n0.796598 0.499408 0.836696 Na\n0.703402 0.499408 0.336696 Na\n0.296598 0.500592 0.663304 Na\n0.211864 0.750000 0.924194 Na\n0.788136 0.250000 0.075806 Na\n0.711864 0.250000 0.575806 Na\n0.288136 0.750000 0.424194 Na\n0.806266 0.750000 0.587862 Cr\n0.193734 0.250000 0.412138 Cr\n0.306266 0.250000 0.912138 Cr\n0.693734 0.750000 0.087862 Cr\n0.111557 0.750000 0.588393 O\n0.888443 0.250000 0.411607 O\n0.611557 0.250000 0.911607 O\n0.388443 0.750000 0.088393 O\n0.707667 0.552403 0.656634 O\n0.292333 0.447597 0.343366 O\n0.207667 0.447597 0.843366 O\n0.292333 0.052403 0.343366 O\n0.792333 0.552403 0.156634 O\n0.707667 0.947597 0.656634 O\n0.792333 0.947597 0.156634 O\n0.207667 0.052403 0.843366 O\n0.787688 0.750000 0.954499 O\n0.212312 0.250000 0.045501 O\n0.287688 0.250000 0.545501 O\n0.712312 0.750000 0.454499 O\n",
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}