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{
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{
"id": "mp-1096163",
"created_at": "2022-09-04T14:39:28.703027Z",
"structure_string": "Mg1 Zr1 Hg2\n1.0\n-5.863318 5.945759 8.436935\n5.863318 -5.945759 8.436935\n5.863318 5.945759 -8.436935\nMg Zr Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Zr\n0.000000 0.247886 0.247886 Hg\n0.000000 0.752114 0.752114 Hg\n",
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{
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"structure_string": "Nb6 Ir2 S16\n1.0\n3.380495 5.814072 0.000000\n-3.380495 5.814072 0.000000\n0.000000 5.713980 12.728399\nNb Ir S\n6 2 16\ndirect\n0.367200 0.158215 0.751316 Nb\n0.856649 0.143351 0.750000 Nb\n0.841785 0.632800 0.748684 Nb\n0.158215 0.367200 0.251316 Nb\n0.143351 0.856649 0.250000 Nb\n0.632800 0.841785 0.248684 Nb\n0.584308 0.415692 0.250000 Ir\n0.415692 0.584308 0.750000 Ir\n0.485277 0.218722 0.881326 S\n0.968163 0.247832 0.870742 S\n0.981296 0.277199 0.147263 S\n0.018704 0.722801 0.852737 S\n0.738524 0.463688 0.369124 S\n0.536312 0.261476 0.130876 S\n0.463688 0.738524 0.869124 S\n0.218722 0.485277 0.381326 S\n0.261476 0.536312 0.630876 S\n0.514723 0.781278 0.118674 S\n0.247832 0.968163 0.370742 S\n0.031837 0.752168 0.129258 S\n0.781278 0.514723 0.618674 S\n0.722801 0.018704 0.352737 S\n0.752168 0.031837 0.629258 S\n0.277199 0.981296 0.647263 S\n",
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"spacegroup": 15
},
{
"id": "mp-1222141",
"created_at": "2022-09-04T14:39:28.700997Z",
"structure_string": "Mg2 Te1 S1\n1.0\n-3.047305 -3.047305 0.000000\n0.000000 3.047305 -3.047305\n3.072743 -3.072743 -6.120049\nMg Te S\n2 1 1\ndirect\n0.009275 0.018550 0.972175 Mg\n0.489944 0.979889 0.530167 Mg\n0.876902 0.753805 0.369293 Te\n0.373878 0.747757 0.878365 S\n",
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"density": 3.0364623183437796,
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"formula_full": "Mg2 Te1 S1",
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"updated_at": "2021-11-28T01:34:44.265000Z",
"spacegroup": 160
},
{
"id": "mp-1215491",
"created_at": "2022-09-04T14:39:28.694756Z",
"structure_string": "Zr2 Al3 Cr1\n1.0\n4.523990 -2.647108 0.000000\n4.523990 2.647108 0.000000\n2.975095 0.000000 4.315377\nZr Al Cr\n2 3 1\ndirect\n0.628924 0.628924 0.628924 Zr\n0.371076 0.371076 0.371076 Zr\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 6,
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},
{
"id": "mp-1223352",
"created_at": "2022-09-04T14:39:28.693411Z",
"structure_string": "La4 Mn2 Ga2 O12\n1.0\n-5.549924 0.000026 -0.000024\n-0.000023 -0.060203 -5.521048\n0.000038 -8.149978 -0.084737\nLa Mn Ga O\n4 2 2 12\ndirect\n0.965535 0.490472 0.748044 La\n0.465548 0.009553 0.751950 La\n0.034463 0.509508 0.251977 La\n0.534450 0.990496 0.248046 La\n0.499997 0.500000 0.500002 Mn\n0.999999 0.000002 0.999995 Mn\n0.499998 0.499995 0.999999 Ga\n0.000003 0.000001 0.499999 Ga\n0.515477 0.582554 0.765852 O\n0.015474 0.917452 0.734123 O\n0.484531 0.417440 0.234147 O\n0.984528 0.082546 0.265871 O\n0.280198 0.788586 0.044320 O\n0.780206 0.711415 0.455686 O\n0.711752 0.221998 0.546784 O\n0.211753 0.278003 0.953208 O\n0.719796 0.211406 0.955680 O\n0.219793 0.288586 0.544308 O\n0.288249 0.777999 0.453215 O\n0.788248 0.721989 0.046794 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ga-La-Mn-O",
"density": 6.629808086141178,
"density_atomic": 0.08009662943884761,
"volume": 249.69839729984707,
"volume_molar": 7.518594480430415,
"formula_full": "La4 Mn2 Ga2 O12",
"formula_reduced": "La2MnGaO6",
"formula_anonymous": "ABC2D6",
"energy": -164.33069291000004,
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"updated_at": "2021-11-28T01:34:28.823000Z",
"spacegroup": 14
},
{
"id": "mp-560028",
"created_at": "2022-09-04T14:39:28.692047Z",
"structure_string": "U1 Te6 O6 F30\n1.0\n8.513432 5.290261 0.000000\n-8.513432 5.290261 0.000000\n0.000000 4.332191 9.418228\nU Te O F\n1 6 6 30\ndirect\n0.000000 0.000000 0.000000 U\n0.402697 0.079377 0.735220 Te\n0.764710 0.764710 0.785860 Te\n0.597303 0.920623 0.264780 Te\n0.079377 0.402697 0.735220 Te\n0.235290 0.235290 0.214140 Te\n0.920623 0.597303 0.264780 Te\n0.953691 0.782565 0.127640 O\n0.107465 0.107465 0.127173 O\n0.892535 0.892535 0.872827 O\n0.782565 0.953691 0.127640 O\n0.217435 0.046309 0.872360 O\n0.046309 0.217435 0.872360 O\n0.580563 0.735966 0.912572 F\n0.297119 0.509996 0.706361 F\n0.119877 0.327757 0.589851 F\n0.490004 0.702881 0.293639 F\n0.959752 0.518943 0.122135 F\n0.889466 0.417207 0.398117 F\n0.208773 0.053284 0.341537 F\n0.672243 0.880123 0.410149 F\n0.639612 0.639612 0.701795 F\n0.110534 0.582793 0.601883 F\n0.481057 0.040248 0.877865 F\n0.053284 0.208773 0.341537 F\n0.702881 0.490004 0.293639 F\n0.735966 0.580563 0.912572 F\n0.791227 0.946716 0.658463 F\n0.360388 0.360388 0.298205 F\n0.297867 0.861633 0.763150 F\n0.138367 0.702133 0.236850 F\n0.419437 0.264034 0.087428 F\n0.861633 0.297867 0.763150 F\n0.327757 0.119877 0.589851 F\n0.702133 0.138367 0.236850 F\n0.040248 0.481057 0.877865 F\n0.264034 0.419437 0.087428 F\n0.582793 0.110534 0.601883 F\n0.880123 0.672243 0.410149 F\n0.509996 0.297119 0.706361 F\n0.946716 0.791227 0.658463 F\n0.417207 0.889466 0.398117 F\n0.518943 0.959752 0.122135 F\n",
"nsites": 43,
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"elements": [
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"F"
],
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"density": 3.2679446374418033,
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"spacegroup": 12
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{
"id": "mp-1206609",
"created_at": "2022-09-04T14:39:28.690636Z",
"structure_string": "Mn2 V1 In1\n1.0\n0.000000 3.125600 3.125600\n3.125600 0.000000 3.125600\n3.125600 3.125600 0.000000\nMn V In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 In\n",
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],
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{
"id": "mp-1232122",
"created_at": "2022-09-04T14:39:28.686853Z",
"structure_string": "Sm8 Mg4 S16\n1.0\n8.123262 0.000000 0.000000\n0.000000 7.276608 0.000000\n0.000000 0.000000 11.646814\nSm Mg S\n8 4 16\ndirect\n0.034924 0.750000 0.311601 Sm\n0.965076 0.250000 0.688399 Sm\n0.465076 0.250000 0.811601 Sm\n0.534924 0.750000 0.188399 Sm\n0.080444 0.250000 0.028345 Sm\n0.919556 0.750000 0.971655 Sm\n0.419556 0.750000 0.528345 Sm\n0.580444 0.250000 0.471655 Sm\n0.186981 0.250000 0.412570 Mg\n0.813019 0.750000 0.587430 Mg\n0.313019 0.750000 0.912570 Mg\n0.686981 0.250000 0.087430 Mg\n0.137431 0.498310 0.844716 S\n0.862569 0.501690 0.155284 S\n0.362569 0.501690 0.344716 S\n0.637431 0.498310 0.655284 S\n0.637431 0.001690 0.655284 S\n0.362569 0.998310 0.344716 S\n0.862569 0.998310 0.155284 S\n0.137431 0.001690 0.844716 S\n0.904975 0.250000 0.450469 S\n0.095025 0.750000 0.549531 S\n0.595025 0.750000 0.950469 S\n0.404975 0.250000 0.049531 S\n0.212110 0.750000 0.109018 S\n0.787890 0.250000 0.890982 S\n0.287890 0.250000 0.609018 S\n0.712110 0.750000 0.390982 S\n",
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{
"id": "mp-567712",
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"structure_string": "Pr2 Co2 Ge2\n1.0\n4.160116 0.000000 0.000000\n0.000000 4.160116 0.000000\n0.000000 0.000000 6.980916\nPr Co Ge\n2 2 2\ndirect\n0.500000 0.000000 0.311780 Pr\n0.000000 0.500000 0.688220 Pr\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.181100 Ge\n0.500000 0.000000 0.818900 Ge\n",
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{
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"created_at": "2022-09-04T14:39:28.676497Z",
"structure_string": "Al2 Pb6 S2 O22\n1.0\n9.637244 -3.705384 0.000000\n9.637244 3.705384 0.000000\n8.212576 0.000000 6.257789\nAl Pb S O\n2 6 2 22\ndirect\n0.432559 0.432559 0.432559 Al\n0.932559 0.932559 0.932559 Al\n0.649697 0.239839 0.147093 Pb\n0.147093 0.649697 0.239839 Pb\n0.239839 0.147093 0.649696 Pb\n0.647093 0.739839 0.149696 Pb\n0.149696 0.647093 0.739839 Pb\n0.739839 0.149697 0.647093 Pb\n0.117800 0.117800 0.117800 S\n0.617800 0.617800 0.617800 S\n0.493330 0.540651 0.148591 O\n0.148591 0.493330 0.540651 O\n0.540651 0.148591 0.493330 O\n0.648591 0.040651 0.993330 O\n0.993330 0.648591 0.040651 O\n0.040651 0.993330 0.648591 O\n0.403111 0.332667 0.700151 O\n0.700151 0.403111 0.332667 O\n0.332667 0.700151 0.403111 O\n0.200151 0.832667 0.903111 O\n0.903111 0.200151 0.832667 O\n0.832667 0.903111 0.200151 O\n0.307830 0.307830 0.307830 O\n0.807830 0.807830 0.807830 O\n0.063681 0.063681 0.063681 O\n0.563681 0.563681 0.563681 O\n0.011085 0.036251 0.352622 O\n0.352622 0.011085 0.036251 O\n0.036251 0.352622 0.011085 O\n0.852622 0.536251 0.511085 O\n0.511085 0.852622 0.536251 O\n0.536251 0.511085 0.852622 O\n",
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{
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"created_at": "2022-09-04T14:39:28.675700Z",
"structure_string": "Dy2 Mg1 Al1\n1.0\n0.000000 3.676780 3.676780\n3.676780 0.000000 3.676780\n3.676780 3.676780 0.000000\nDy Mg Al\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Dy\n0.750000 0.750000 0.750000 Dy\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Al\n",
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"is_magnetic": false,
"total_magnetization": 0.0029877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.228000Z",
"spacegroup": 225
},
{
"id": "mp-753323",
"created_at": "2022-09-04T14:39:28.675501Z",
"structure_string": "Li8 Mn4 O2 F14\n1.0\n4.247459 4.362273 -0.102910\n0.030713 0.181237 -8.537443\n-4.284027 4.399275 -0.073196\nLi Mn O F\n8 4 2 14\ndirect\n0.748482 0.749158 0.751067 Li\n0.248572 0.249181 0.251009 Li\n0.994090 0.498812 0.013699 Li\n0.494187 0.998820 0.513709 Li\n0.248809 0.893866 0.001823 Li\n0.748712 0.393928 0.501812 Li\n0.254677 0.612190 0.487369 Li\n0.754529 0.112218 0.987351 Li\n0.249608 0.238849 0.750142 Mn\n0.510616 0.498843 0.010698 Mn\n0.749859 0.739074 0.250172 Mn\n0.010645 0.998795 0.510560 Mn\n0.747768 0.528737 0.240023 O\n0.247723 0.028500 0.740079 O\n0.740319 0.987431 0.729587 F\n0.240233 0.487427 0.229637 F\n0.519277 0.753510 0.488027 F\n0.019100 0.253474 0.988101 F\n0.753866 0.973990 0.258895 F\n0.253722 0.473862 0.758857 F\n0.990632 0.747771 0.500914 F\n0.490472 0.247759 0.000813 F\n0.508456 0.755079 0.994718 F\n0.008360 0.255065 0.494645 F\n0.977472 0.748732 0.009500 F\n0.477282 0.248688 0.509548 F\n0.756245 0.513117 0.763653 F\n0.256288 0.013120 0.263596 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.984652397752035,
"density_atomic": 0.0877917306929794,
"volume": 318.93664447646125,
"volume_molar": 6.859576309140451,
"formula_full": "Li8 Mn4 O2 F14",
"formula_reduced": "Li4Mn2OF7",
"formula_anonymous": "AB2C4D7",
"energy": -169.66896659,
"energy_per_atom": -6.059605949642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.15496659,
"band_gap": 0.9575,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.170000Z",
"spacegroup": 1
}
]
}