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{
"id": "mp-1523087",
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"structure_string": "K4 La4 Ce4 Hf4 O24\n1.0\n8.432649 0.000000 0.000000\n0.000000 8.555234 0.000000\n0.000000 0.000000 8.510003\nK La Ce Hf O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n-0.000000 0.500000 0.000000 K\n-0.000000 0.000000 0.500000 K\n-0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.000000 La\n-0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.750000 0.250000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.250000 Hf\n0.750000 0.250000 0.750000 Hf\n0.250000 0.750000 0.750000 Hf\n0.008509 0.214505 0.275006 O\n0.991491 0.785495 0.275006 O\n0.991491 0.214505 0.724994 O\n0.008509 0.785495 0.724994 O\n0.281857 0.011138 0.192420 O\n0.281857 0.988862 0.807580 O\n0.718144 0.988862 0.192420 O\n0.718144 0.011138 0.807580 O\n0.210971 0.262511 0.007679 O\n0.789029 0.262511 0.992321 O\n0.210971 0.737489 0.992321 O\n0.789029 0.737489 0.007679 O\n0.491491 0.285495 0.224994 O\n0.508509 0.714505 0.224994 O\n0.508509 0.285495 0.775006 O\n0.491491 0.714505 0.775006 O\n0.218143 0.488862 0.307580 O\n0.218143 0.511138 0.692420 O\n0.781856 0.511138 0.307580 O\n0.781856 0.488862 0.692420 O\n0.289029 0.237489 0.492321 O\n0.710971 0.237489 0.507679 O\n0.289029 0.762511 0.507679 O\n0.710971 0.762511 0.492321 O\n",
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{
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{
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"structure_string": "Li1 Mg14 B1 O15\n1.0\n8.586772 0.000000 0.000000\n0.000000 8.295318 0.000000\n0.000000 0.000000 4.267151\nLi Mg B O\n1 14 1 15\ndirect\n0.997227 0.000000 -0.000000 Li\n0.499735 0.000000 -0.000000 Mg\n0.500186 0.500000 -0.000000 Mg\n0.999657 0.258536 0.500000 Mg\n0.999657 0.741464 0.500000 Mg\n0.497193 0.249511 0.500000 Mg\n0.497193 0.750489 0.500000 Mg\n0.240313 0.000000 0.500000 Mg\n0.243131 0.500000 0.500000 Mg\n0.757286 0.000000 0.500000 Mg\n0.759101 0.500000 0.500000 Mg\n0.246921 0.246308 0.000000 Mg\n0.246921 0.753692 -0.000000 Mg\n0.749141 0.258126 0.000000 Mg\n0.749141 0.741874 -0.000000 Mg\n0.060955 0.500000 -0.000000 B\n0.243700 0.000000 -0.000000 O\n0.751016 0.000000 -0.000000 O\n0.727088 0.500000 -0.000000 O\n0.245485 0.250708 0.500000 O\n0.245485 0.749292 0.500000 O\n0.752593 0.251598 0.500000 O\n0.752593 0.748402 0.500000 O\n-0.000941 0.000000 0.500000 O\n0.008461 0.500000 0.500000 O\n0.498354 0.000000 0.500000 O\n0.485346 0.500000 0.500000 O\n0.007171 0.326981 -0.000000 O\n0.007171 0.673019 0.000000 O\n0.491360 0.250698 0.000000 O\n0.491360 0.749302 -0.000000 O\n",
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"formula_full": "Li1 Mg14 B1 O15",
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{
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"structure_string": "Li16 Zn4 P8 O32\n1.0\n10.393518 0.000000 0.000000\n0.000000 8.210081 0.000000\n0.000000 2.084558 7.946320\nLi Zn P O\n16 4 8 32\ndirect\n0.506574 0.657056 0.091382 Li\n0.006574 0.342944 0.908618 Li\n0.684175 0.656555 0.590835 Li\n0.184175 0.343445 0.409165 Li\n0.008022 0.598778 0.152383 Li\n0.508022 0.401222 0.847617 Li\n0.181630 0.604626 0.648352 Li\n0.681630 0.395374 0.351648 Li\n0.997295 0.849436 0.403647 Li\n0.497295 0.150564 0.596353 Li\n0.194321 0.850387 0.899582 Li\n0.694321 0.149613 0.100418 Li\n0.267941 0.515621 0.985076 Li\n0.767941 0.484379 0.014924 Li\n0.917626 0.522009 0.476009 Li\n0.417626 0.477991 0.523991 Li\n0.500703 0.908067 0.340276 Zn\n0.000703 0.091933 0.659724 Zn\n0.688507 0.910282 0.840945 Zn\n0.188507 0.089718 0.159055 Zn\n0.253347 0.711815 0.275927 P\n0.753347 0.288185 0.724073 P\n0.936759 0.708624 0.778559 P\n0.436759 0.291376 0.221441 P\n0.752520 0.768999 0.214881 P\n0.252520 0.231001 0.785119 P\n0.438936 0.769272 0.714286 P\n0.938936 0.230728 0.285714 P\n0.449908 0.930488 0.564403 O\n0.949908 0.069512 0.435597 O\n0.744396 0.929556 0.064182 O\n0.244396 0.070444 0.935818 O\n0.397244 0.760149 0.235178 O\n0.897244 0.239851 0.764822 O\n0.790801 0.751294 0.747055 O\n0.290801 0.248706 0.252945 O\n0.298441 0.726230 0.770411 O\n0.798441 0.273770 0.229589 O\n0.893228 0.726428 0.271475 O\n0.393228 0.273572 0.728525 O\n0.246756 0.562821 0.436061 O\n0.746756 0.437179 0.563939 O\n0.947520 0.560230 0.938273 O\n0.447520 0.439770 0.061727 O\n0.192460 0.663238 0.122463 O\n0.692460 0.336762 0.877537 O\n0.993818 0.659809 0.622424 O\n0.493818 0.340191 0.377576 O\n0.178507 0.863036 0.314231 O\n0.678507 0.136964 0.685769 O\n0.012516 0.861830 0.810356 O\n0.512516 0.138170 0.189644 O\n0.689567 0.617494 0.163209 O\n0.189567 0.382506 0.836791 O\n0.500995 0.618998 0.658801 O\n0.000995 0.381002 0.341199 O\n0.675881 0.807950 0.364174 O\n0.175881 0.192050 0.635826 O\n0.515306 0.805900 0.864582 O\n0.015306 0.194100 0.135418 O\n",
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"formula_full": "Li16 Zn4 P8 O32",
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{
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{
"id": "mp-1031131",
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"structure_string": "Li1 Mg6 Sb1 O8\n1.0\n8.792521 0.000000 0.000000\n-0.000000 4.386692 0.000000\n0.000000 0.000000 4.386692\nLi Mg Sb O\n1 6 1 8\ndirect\n0.000000 -0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.226595 0.000000 0.500000 Mg\n0.773405 -0.000000 0.500000 Mg\n0.226595 0.500000 -0.000000 Mg\n0.773405 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Sb\n0.243332 -0.000000 -0.000000 O\n0.756668 0.000000 0.000000 O\n0.254082 0.500000 0.500000 O\n0.745918 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
"id": "mp-1233085",
"created_at": "2022-09-04T14:40:39.450454Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.148947 0.463734 -0.998946\n-0.930075 7.933707 -2.561350\n0.296265 0.210923 9.824389\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.095793 0.741642 0.003837 Sr\n0.884871 0.251201 0.993151 Sr\n0.265220 0.834739 0.371029 Mg\n0.047752 0.404246 0.629735 Zn\n0.953228 0.401888 0.382643 Zn\n0.743580 0.859881 0.651269 Sn\n0.420482 0.212641 0.451497 Sn\n0.408716 0.464239 0.231208 P\n0.588654 0.544021 0.785687 P\n0.732886 0.968246 0.226876 P\n0.248447 0.052666 0.730174 P\n0.735441 0.500857 0.916862 O\n0.695544 0.418031 0.217420 O\n0.716049 0.713577 0.790815 O\n0.122293 0.220914 0.732354 O\n0.296438 0.567398 0.786056 O\n0.229747 0.927174 0.577216 O\n0.778376 0.135727 0.354951 O\n0.092058 0.974205 0.820317 O\n0.274903 0.310438 0.260997 O\n0.773348 0.998498 0.085333 O\n0.256423 0.484226 0.091364 O\n0.393417 0.614630 0.363338 O\n0.643105 0.411056 0.643158 O\n0.454166 0.905524 0.226139 O\n0.930352 0.836372 0.257417 O\n0.540139 0.070034 0.794158 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Sr",
"Mg",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.8331015961148163,
"density_atomic": 0.06576708238294685,
"volume": 410.5397262841175,
"volume_molar": 9.156770441684545,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -186.83375049,
"energy_per_atom": -6.919768536666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.84175049,
"band_gap": 2.3134,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.695000Z",
"spacegroup": 1
},
{
"id": "mp-1234876",
"created_at": "2022-09-04T14:40:38.208889Z",
"structure_string": "Ca1 Al2 H4 Pb2 O4 F6\n1.0\n7.905167 -0.706223 -1.854533\n-3.210242 7.067372 -0.104652\n0.066636 -0.029311 4.983462\nCa Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.525719 0.892880 0.673814 Ca\n0.175685 0.676736 0.119005 Al\n0.827222 0.324244 0.794325 Al\n0.154112 0.498953 0.670174 H\n0.864942 0.467903 0.297330 H\n0.062959 0.850633 0.735256 H\n0.823505 0.138628 0.188682 H\n0.796730 0.755101 0.124385 Pb\n0.186483 0.151476 0.248330 Pb\n0.095236 0.477676 0.827166 O\n0.912439 0.510072 0.128154 O\n0.087300 0.850826 0.937110 O\n0.855380 0.125663 0.010795 O\n0.246721 0.860455 0.426039 F\n0.766108 0.136836 0.497737 F\n0.274636 0.563676 0.395349 F\n0.778230 0.475807 0.554192 F\n0.418543 0.814439 0.068205 F\n0.575133 0.196515 0.803951 F\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ca",
"Al",
"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-O-Pb",
"density": 4.2813008951081,
"density_atomic": 0.0709481691145052,
"volume": 267.8011319691052,
"volume_molar": 8.488084802133093,
"formula_full": "Ca1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "CaAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -108.88744887,
"energy_per_atom": -5.730918361578947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.36744887,
"band_gap": 0.7031000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.543000Z",
"spacegroup": 1
},
{
"id": "mp-1097187",
"created_at": "2022-09-04T14:40:39.606950Z",
"structure_string": "Li2 Mg1 Zn1\n1.0\n-5.650745 5.804599 7.990925\n5.650745 -5.804599 7.990925\n5.650745 5.804599 -7.990925\nLi Mg Zn\n2 1 1\ndirect\n0.261001 0.000000 0.261001 Li\n0.738999 0.000000 0.738999 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Zn"
],
"chemical_system": "Li-Mg-Zn",
"density": 0.1640805512542381,
"density_atomic": 0.0038152676781840543,
"volume": 1048.4192296315819,
"volume_molar": 157.8432044083037,
"formula_full": "Li2 Mg1 Zn1",
"formula_reduced": "Li2MgZn",
"formula_anonymous": "ABC2",
"energy": -2.7524977,
"energy_per_atom": -0.688124425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -2.7524977,
"band_gap": 0.6655,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.951000Z",
"spacegroup": 71
}
]
}