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{
"id": "mp-29135",
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"structure_string": "Zr6 Co1 As2\n1.0\n3.771209 -6.531926 0.000000\n3.771209 6.531926 0.000000\n0.000000 0.000000 3.580781\nZr Co As\n6 1 2\ndirect\n0.247175 0.000000 0.000000 Zr\n0.752825 0.752825 0.000000 Zr\n0.000000 0.247175 0.000000 Zr\n0.000000 0.586456 0.500000 Zr\n0.413544 0.413544 0.500000 Zr\n0.586456 0.000000 0.500000 Zr\n0.000000 0.000000 0.500000 Co\n0.333333 0.666667 0.000000 As\n0.666667 0.333333 0.000000 As\n",
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{
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},
{
"id": "mp-1208821",
"created_at": "2022-09-04T14:48:08.546232Z",
"structure_string": "Sr2 Zn2 O10\n1.0\n5.476155 0.000000 0.000000\n-2.253117 6.507894 0.000000\n-2.340791 -2.363964 6.925584\nSr Zn O\n2 2 10\ndirect\n0.547911 0.476409 0.741735 Sr\n0.452089 0.523591 0.258265 Sr\n0.142994 0.972323 0.303731 Zn\n0.857006 0.027677 0.696269 Zn\n0.306867 0.801367 0.047501 O\n0.693133 0.198633 0.952499 O\n0.778473 0.719404 0.105704 O\n0.221527 0.280596 0.894296 O\n0.158440 0.753242 0.871230 O\n0.841560 0.246758 0.128770 O\n0.379610 0.249828 0.414412 O\n0.620390 0.750172 0.585588 O\n0.961426 0.668869 0.268196 O\n0.038574 0.331131 0.731804 O\n",
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"formula_full": "Sr2 Zn2 O10",
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{
"id": "mp-1222270",
"created_at": "2022-09-04T14:48:08.551986Z",
"structure_string": "Li1 Mg1\n1.0\n1.730789 -2.464336 0.000000\n1.730789 2.464336 0.000000\n0.000000 0.000000 4.901858\nLi Mg\n1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Mg\n",
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{
"id": "mp-26611",
"created_at": "2022-09-04T14:48:08.558482Z",
"structure_string": "Li6 Fe6 P6 O24\n1.0\n3.718606 -6.440814 0.000000\n3.718606 6.440814 0.000000\n0.000000 0.000000 9.616152\nLi Fe P O\n6 6 6 24\ndirect\n0.206410 0.948792 0.258761 Li\n0.948792 0.206410 0.758761 Li\n0.793590 0.742382 0.758761 Li\n0.742382 0.793590 0.258761 Li\n0.257618 0.051208 0.758761 Li\n0.051208 0.257618 0.258761 Li\n0.927075 0.523324 0.985501 Fe\n0.596249 0.072925 0.985501 Fe\n0.476676 0.403751 0.985501 Fe\n0.403751 0.476676 0.485501 Fe\n0.523324 0.927075 0.485501 Fe\n0.072925 0.596249 0.485501 Fe\n0.333333 0.666667 0.177441 P\n0.000000 0.000000 0.507139 P\n0.333333 0.666667 0.786933 P\n0.000000 0.000000 0.007139 P\n0.666667 0.333333 0.286933 P\n0.666667 0.333333 0.677441 P\n0.549643 0.838857 0.129436 O\n0.666667 0.333333 0.118557 O\n0.897999 0.774493 0.949050 O\n0.838857 0.549643 0.629436 O\n0.710786 0.161143 0.629436 O\n0.885901 0.385289 0.332499 O\n0.102001 0.876493 0.449050 O\n0.161143 0.710786 0.129436 O\n0.114099 0.499387 0.832499 O\n0.385289 0.885901 0.832499 O\n0.333333 0.666667 0.343787 O\n0.666667 0.333333 0.843787 O\n0.333333 0.666667 0.618557 O\n0.123507 0.225507 0.449050 O\n0.289214 0.450357 0.129436 O\n0.000000 0.000000 0.667523 O\n0.225507 0.123507 0.949050 O\n0.500613 0.614711 0.832499 O\n0.450357 0.289214 0.629436 O\n0.774493 0.897999 0.449050 O\n0.614711 0.500613 0.332499 O\n0.499387 0.114099 0.332499 O\n0.000000 0.000000 0.167523 O\n0.876493 0.102001 0.949050 O\n",
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{
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"structure_string": "Ba1 Y1 Mn2 O5\n1.0\n-2.812242 -2.811539 0.000000\n-2.812242 2.811539 0.000000\n-0.000001 0.000000 -7.786648\nBa Y Mn O\n1 1 2 5\ndirect\n0.000000 0.500000 0.999966 Ba\n0.000000 0.500000 0.500003 Y\n0.500000 0.000000 0.267113 Mn\n0.500000 0.000000 0.732952 Mn\n0.500000 0.000000 0.999995 O\n0.000000 0.000000 0.318379 O\n0.500000 0.500000 0.318379 O\n0.000000 0.000000 0.681607 O\n0.500000 0.500000 0.681607 O\n",
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{
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"structure_string": "V2 Mo1 Os1\n1.0\n0.000000 3.044222 3.044222\n3.044222 0.000000 3.044222\n3.044222 3.044222 0.000000\nV Mo Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 Os\n",
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{
"id": "mp-505098",
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"structure_string": "Fe8 Se12 O48\n1.0\n9.047655 0.000000 0.000000\n0.000000 8.702148 0.000000\n0.000000 8.459413 12.238898\nFe Se O\n8 12 48\ndirect\n0.468801 0.867466 0.383747 Fe\n0.968801 0.132534 0.116253 Fe\n0.531199 0.132534 0.616253 Fe\n0.031199 0.867466 0.883747 Fe\n0.031105 0.633963 0.614581 Fe\n0.531105 0.366037 0.885419 Fe\n0.968895 0.366037 0.385419 Fe\n0.468895 0.633963 0.114581 Fe\n0.252549 0.457062 0.506379 Se\n0.752549 0.542938 0.993621 Se\n0.747451 0.542938 0.493621 Se\n0.247451 0.457062 0.006379 Se\n0.376397 0.744534 0.651352 Se\n0.876397 0.255466 0.848648 Se\n0.623603 0.255466 0.348648 Se\n0.123603 0.744534 0.151352 Se\n0.118236 0.032120 0.356178 Se\n0.618236 0.967880 0.143822 Se\n0.881764 0.967880 0.643822 Se\n0.381764 0.032120 0.856178 Se\n0.122374 0.494783 0.416149 O\n0.622374 0.505217 0.083851 O\n0.877626 0.505217 0.583851 O\n0.377626 0.494783 0.916149 O\n0.186500 0.459480 0.610972 O\n0.686500 0.540520 0.889028 O\n0.813500 0.540520 0.389028 O\n0.313500 0.459480 0.110972 O\n0.329075 0.249196 0.555130 O\n0.829075 0.750804 0.944870 O\n0.670925 0.750804 0.444870 O\n0.170925 0.249196 0.055130 O\n0.378430 0.622866 0.434554 O\n0.878430 0.377134 0.065446 O\n0.621570 0.377134 0.565446 O\n0.121570 0.622866 0.934554 O\n0.476733 0.548299 0.722356 O\n0.976733 0.451701 0.777644 O\n0.523267 0.451701 0.277644 O\n0.023267 0.548299 0.222356 O\n0.420547 0.887623 0.687894 O\n0.920547 0.112377 0.812106 O\n0.579453 0.112377 0.312106 O\n0.079453 0.887623 0.187894 O\n0.405957 0.851622 0.518009 O\n0.905957 0.148378 0.981991 O\n0.594043 0.148378 0.481991 O\n0.094043 0.851622 0.018009 O\n0.194265 0.706791 0.674474 O\n0.694265 0.293209 0.825526 O\n0.805735 0.293209 0.325526 O\n0.305735 0.706791 0.174474 O\n0.997573 0.119716 0.254028 O\n0.497573 0.880284 0.245972 O\n0.002427 0.880284 0.745972 O\n0.502427 0.119716 0.754028 O\n0.071940 0.810573 0.453450 O\n0.571940 0.189427 0.046550 O\n0.928060 0.189427 0.546550 O\n0.428060 0.810573 0.953450 O\n0.113131 0.166861 0.403606 O\n0.613131 0.833139 0.096394 O\n0.886869 0.833139 0.596394 O\n0.386869 0.166861 0.903606 O\n0.286450 0.032133 0.310354 O\n0.786450 0.967867 0.189646 O\n0.713550 0.967867 0.689646 O\n0.213550 0.032133 0.810354 O\n",
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{
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"structure_string": "Li2 V2 O4 F4\n1.0\n5.505438 0.000000 0.000000\n0.000000 5.298343 0.000000\n0.000000 2.524569 4.735785\nLi V O F\n2 2 4 4\ndirect\n0.594578 0.250000 0.500000 Li\n0.405422 0.750000 0.500000 Li\n0.901375 0.250000 0.000000 V\n0.098625 0.750000 0.000000 V\n0.889686 0.026762 0.799610 O\n0.889686 0.473238 0.200390 O\n0.110314 0.526762 0.799610 O\n0.110314 0.973238 0.200390 O\n0.641498 0.054534 0.263337 F\n0.358502 0.554534 0.263337 F\n0.641498 0.445466 0.736663 F\n0.358502 0.945466 0.736663 F\n",
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{
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"structure_string": "Be1 V1 Ir2\n1.0\n-4.327093 5.006622 7.080507\n4.327093 -5.006622 7.080507\n4.327093 5.006622 -7.080507\nBe V Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 V\n0.000000 0.262311 0.262311 Ir\n0.000000 0.737689 0.737689 Ir\n",
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"is_magnetic": true,
"total_magnetization": 0.2538108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.224000Z",
"spacegroup": 71
},
{
"id": "mp-1226868",
"created_at": "2022-09-04T14:48:08.579111Z",
"structure_string": "Cs6 Sm14 Se24\n1.0\n4.270702 0.000000 0.000000\n0.000000 13.177396 0.000000\n0.000000 0.000000 26.821396\nCs Sm Se\n6 14 24\ndirect\n0.500000 0.536203 0.133154 Cs\n0.500000 0.957323 0.864084 Cs\n0.000000 0.042677 0.364084 Cs\n0.000000 0.463797 0.633154 Cs\n0.500000 0.810708 0.470228 Cs\n0.000000 0.189292 0.970228 Cs\n0.500000 0.468608 0.417659 Sm\n0.500000 0.032172 0.583953 Sm\n0.000000 0.967828 0.083953 Sm\n0.000000 0.531392 0.917659 Sm\n0.000000 0.249991 0.499937 Sm\n0.500000 0.750009 0.999937 Sm\n0.500000 0.329534 0.816930 Sm\n0.500000 0.172822 0.181877 Sm\n0.000000 0.827178 0.681877 Sm\n0.000000 0.670466 0.316930 Sm\n0.500000 0.656247 0.788316 Sm\n0.500000 0.843981 0.211414 Sm\n0.000000 0.156019 0.711414 Sm\n0.000000 0.343753 0.288316 Sm\n0.500000 0.397916 0.518451 Se\n0.500000 0.097246 0.481060 Se\n0.000000 0.902754 0.981060 Se\n0.000000 0.602084 0.018451 Se\n0.500000 0.301374 0.710754 Se\n0.500000 0.198024 0.289069 Se\n0.000000 0.801976 0.789069 Se\n0.000000 0.698626 0.210754 Se\n0.500000 0.680036 0.680000 Se\n0.500000 0.820205 0.321878 Se\n0.000000 0.179795 0.821878 Se\n0.000000 0.319964 0.180000 Se\n0.500000 0.380124 0.922221 Se\n0.500000 0.118924 0.076882 Se\n0.000000 0.881076 0.576882 Se\n0.000000 0.619876 0.422221 Se\n0.500000 0.505331 0.303894 Se\n0.500000 0.994649 0.696435 Se\n0.000000 0.005351 0.196435 Se\n0.000000 0.494669 0.803894 Se\n0.500000 0.679461 0.896756 Se\n0.500000 0.818942 0.103509 Se\n0.000000 0.181058 0.603509 Se\n0.000000 0.320539 0.396756 Se\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Cs",
"Sm",
"Se"
],
"chemical_system": "Cs-Se-Sm",
"density": 5.277825019953786,
"density_atomic": 0.029150259986593974,
"volume": 1509.4204998595324,
"volume_molar": 20.65896071859924,
"formula_full": "Cs6 Sm14 Se24",
"formula_reduced": "Cs3Sm7Se12",
"formula_anonymous": "A3B7C12",
"energy": -245.24689795,
"energy_per_atom": -5.573793135227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.91889795,
"band_gap": 1.4741,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0124134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.729000Z",
"spacegroup": 31
},
{
"id": "mp-1190190",
"created_at": "2022-09-04T14:48:08.582828Z",
"structure_string": "Yb8 Br16\n1.0\n7.051217 0.000000 0.000000\n0.000000 7.286318 0.000000\n0.000000 0.000000 13.809225\nYb Br\n8 16\ndirect\n0.774034 0.547784 0.611779 Yb\n0.225966 0.952216 0.111779 Yb\n0.725966 0.047784 0.388221 Yb\n0.274034 0.452216 0.888221 Yb\n0.225966 0.452216 0.388221 Yb\n0.774034 0.047784 0.888221 Yb\n0.274034 0.952216 0.611779 Yb\n0.725966 0.547784 0.111779 Yb\n0.650205 0.884246 0.706638 Br\n0.349795 0.615754 0.206638 Br\n0.849795 0.384246 0.293362 Br\n0.150205 0.115754 0.793362 Br\n0.349795 0.115754 0.293362 Br\n0.650205 0.384246 0.793362 Br\n0.150205 0.615754 0.706638 Br\n0.849795 0.884246 0.206638 Br\n0.501306 0.736419 0.470794 Br\n0.498694 0.763581 0.970794 Br\n0.998694 0.236419 0.529206 Br\n0.001306 0.263581 0.029206 Br\n0.498694 0.263581 0.529206 Br\n0.501306 0.236419 0.029206 Br\n0.001306 0.763581 0.470794 Br\n0.998694 0.736419 0.970794 Br\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Yb",
"Br"
],
"chemical_system": "Br-Yb",
"density": 6.232230805660363,
"density_atomic": 0.033827486877011384,
"volume": 709.4822056175274,
"volume_molar": 17.802507120600055,
"formula_full": "Yb8 Br16",
"formula_reduced": "YbBr2",
"formula_anonymous": "AB2",
"energy": -96.92449655,
"energy_per_atom": -4.038520689583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.38049655,
"band_gap": 4.362299999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045244,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.424000Z",
"spacegroup": 61
}
]
}