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{
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{
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{
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"elements": [
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"formula_full": "Li1 V4 O5 F7",
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{
"id": "mp-20633",
"created_at": "2022-09-04T14:44:58.658651Z",
"structure_string": "Pb4 O8\n1.0\n5.100771 0.000000 0.000000\n0.000000 5.578473 0.000000\n0.000000 0.000000 6.072616\nPb O\n4 8\ndirect\n0.500000 0.750000 0.175942 Pb\n0.000000 0.250000 0.324058 Pb\n0.500000 0.250000 0.824058 Pb\n0.000000 0.750000 0.675942 Pb\n0.266591 0.427704 0.096457 O\n0.766591 0.572296 0.403543 O\n0.233409 0.927704 0.403543 O\n0.733409 0.072296 0.096457 O\n0.266591 0.927704 0.903543 O\n0.766591 0.072296 0.596457 O\n0.233409 0.427704 0.596457 O\n0.733409 0.572296 0.903543 O\n",
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"formula_full": "Pb4 O8",
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{
"id": "mp-777657",
"created_at": "2022-09-04T14:44:58.660058Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.208160 0.000000 0.000000\n0.000000 5.967444 0.000000\n0.000000 0.000000 11.253820\nLi Co Si O\n4 4 4 16\ndirect\n0.697292 0.483970 0.172568 Li\n0.802708 0.483970 0.672568 Li\n0.197292 0.983970 0.327432 Li\n0.302708 0.983970 0.827432 Li\n0.822932 0.257470 0.422116 Co\n0.677068 0.257470 0.922116 Co\n0.322932 0.757470 0.077884 Co\n0.177068 0.757470 0.577884 Co\n0.183926 0.250482 0.077529 Si\n0.316074 0.250482 0.577529 Si\n0.683926 0.750482 0.422471 Si\n0.816074 0.750482 0.922471 Si\n0.250748 0.025101 0.157310 O\n0.249252 0.025101 0.657310 O\n0.870654 0.271961 0.062428 O\n0.178013 0.232884 0.446294 O\n0.321987 0.232884 0.946294 O\n0.629346 0.271961 0.562428 O\n0.289175 0.474580 0.147623 O\n0.210825 0.474580 0.647623 O\n0.749252 0.525101 0.842690 O\n0.750748 0.525101 0.342690 O\n0.678013 0.732884 0.053706 O\n0.370654 0.771961 0.437572 O\n0.821987 0.732884 0.553706 O\n0.129346 0.771961 0.937572 O\n0.789175 0.974580 0.352377 O\n0.710825 0.974580 0.852377 O\n",
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"O"
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"chemical_system": "Co-Li-O-Si",
"density": 2.9996883903137808,
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"volume": 349.7620086792064,
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"formula_full": "Li4 Co4 Si4 O16",
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"formula_anonymous": "ABCD4",
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{
"id": "mp-37207",
"created_at": "2022-09-04T14:44:58.662131Z",
"structure_string": "Li10 Ga2 O8\n1.0\n6.431393 0.000000 0.000000\n0.000000 6.431393 0.000000\n0.000000 0.000000 4.743881\nLi Ga O\n10 2 8\ndirect\n0.000000 0.500000 0.976437 Li\n0.500000 0.000000 0.023563 Li\n0.500000 0.500000 0.000000 Li\n0.736173 0.263827 0.000000 Li\n0.263827 0.736173 0.000000 Li\n0.236173 0.236173 0.500000 Li\n0.500000 0.000000 0.523563 Li\n0.000000 0.000000 0.500000 Li\n0.763827 0.763827 0.500000 Li\n0.000000 0.500000 0.476437 Li\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.760701 0.004911 0.768686 O\n0.739299 0.504911 0.731314 O\n0.239299 0.995089 0.768686 O\n0.260701 0.495089 0.731314 O\n0.495089 0.260701 0.268686 O\n0.504911 0.739299 0.268686 O\n0.995089 0.239299 0.231314 O\n0.004911 0.760701 0.231314 O\n",
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{
"id": "mp-849606",
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"structure_string": "Cr8 O2 F22\n1.0\n-5.095478 0.008589 0.016020\n-2.539744 -4.699766 0.003851\n2.496277 -0.753631 16.731285\nCr O F\n8 2 22\ndirect\n0.745079 0.642798 0.128646 Cr\n0.756586 0.134721 0.620887 Cr\n0.501655 0.753734 0.749691 Cr\n0.508964 0.231566 0.246485 Cr\n0.249688 0.867695 0.375305 Cr\n0.249566 0.377461 0.875007 Cr\n0.992128 0.487390 0.502810 Cr\n0.997005 0.004895 0.000701 Cr\n0.746646 0.937555 0.187348 O\n0.814252 0.281612 0.531958 O\n0.813003 0.782960 0.032834 F\n0.754705 0.812988 0.562808 F\n0.757462 0.318360 0.064390 F\n0.684194 0.971096 0.714651 F\n0.685012 0.657467 0.408753 F\n0.683675 0.467425 0.217845 F\n0.813875 0.593794 0.842726 F\n0.813786 0.090524 0.341710 F\n0.313095 0.842201 0.093368 F\n0.751180 0.437316 0.687673 F\n0.262301 0.555557 0.310964 F\n0.684852 0.158129 0.907442 F\n0.185838 0.907130 0.656697 F\n0.183270 0.408084 0.157604 F\n0.179522 0.712138 0.467912 F\n0.315603 0.533256 0.781826 F\n0.317187 0.342734 0.593168 F\n0.312250 0.030636 0.282100 F\n0.245222 0.690194 0.937816 F\n0.243501 0.185929 0.437921 F\n0.252434 0.063472 0.812637 F\n0.186464 0.219182 0.968317 F\n",
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{
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{
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{
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"structure_string": "Be1 Cu1 Pd2\n1.0\n-4.478522 4.990122 7.060045\n4.478522 -4.990122 7.060045\n4.478522 4.990122 -7.060045\nBe Cu Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Cu\n0.000000 0.227447 0.227447 Pd\n0.000000 0.772553 0.772553 Pd\n",
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"created_at": "2022-09-04T14:44:58.705005Z",
"structure_string": "Eu16 Mg8 Se32\n1.0\n13.875436 0.000000 0.000000\n0.000000 8.185617 0.000000\n0.000000 0.000000 13.194558\nEu Mg Se\n16 8 32\ndirect\n0.108737 0.883707 0.685146 Eu\n0.891263 0.116293 0.185146 Eu\n0.391263 0.883707 0.185146 Eu\n0.608737 0.116293 0.685146 Eu\n0.126917 0.381669 0.324408 Eu\n0.873083 0.618331 0.824408 Eu\n0.373083 0.381669 0.824408 Eu\n0.626917 0.618331 0.324408 Eu\n0.135846 0.629527 0.991470 Eu\n0.864154 0.370473 0.491470 Eu\n0.364154 0.629527 0.491470 Eu\n0.635846 0.370473 0.991470 Eu\n0.137328 0.128093 0.993357 Eu\n0.862672 0.871907 0.493357 Eu\n0.362672 0.128093 0.493357 Eu\n0.637328 0.871907 0.993357 Eu\n0.109734 0.381380 0.693069 Mg\n0.890266 0.618620 0.193069 Mg\n0.390266 0.381380 0.193069 Mg\n0.609734 0.618620 0.693069 Mg\n0.125786 0.877987 0.319208 Mg\n0.874214 0.122013 0.819208 Mg\n0.374214 0.877987 0.819208 Mg\n0.625786 0.122013 0.319208 Mg\n0.009545 0.882122 0.882860 Se\n0.990455 0.117878 0.382860 Se\n0.490455 0.882122 0.382860 Se\n0.509545 0.117878 0.882860 Se\n0.024604 0.385491 0.128075 Se\n0.975396 0.614509 0.628075 Se\n0.475396 0.385491 0.628075 Se\n0.524604 0.614509 0.128075 Se\n0.017539 0.367688 0.873127 Se\n0.982461 0.632312 0.373127 Se\n0.482461 0.367688 0.373127 Se\n0.517539 0.632312 0.873127 Se\n0.038766 0.866157 0.140297 Se\n0.961234 0.133843 0.640297 Se\n0.461234 0.866157 0.640297 Se\n0.538766 0.133843 0.140297 Se\n0.209379 0.879227 0.495788 Se\n0.790621 0.120773 0.995788 Se\n0.290621 0.879227 0.995788 Se\n0.709379 0.120773 0.495788 Se\n0.210015 0.380376 0.524602 Se\n0.789985 0.619624 0.024602 Se\n0.289985 0.380376 0.024602 Se\n0.710015 0.619624 0.524602 Se\n0.232985 0.132767 0.771456 Se\n0.767015 0.867233 0.271456 Se\n0.267015 0.132767 0.271456 Se\n0.732985 0.867233 0.771456 Se\n0.233843 0.634995 0.774140 Se\n0.766157 0.365005 0.274140 Se\n0.266157 0.634995 0.274140 Se\n0.733843 0.365005 0.774140 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
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"Mg",
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],
"chemical_system": "Eu-Mg-Se",
"density": 5.709279078643957,
"density_atomic": 0.037367592777711706,
"volume": 1498.6247664688153,
"volume_molar": 16.1159451608881,
"formula_full": "Eu16 Mg8 Se32",
"formula_reduced": "Eu2MgSe4",
"formula_anonymous": "AB2C4",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.68760583,
"band_gap": 0.0097999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 100.1442998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.140000Z",
"spacegroup": 29
},
{
"id": "mp-1195527",
"created_at": "2022-09-04T14:44:58.518013Z",
"structure_string": "Na4 Fe2 H8 S4 O20\n1.0\n13.261847 0.000000 0.000000\n0.000000 5.550475 0.000000\n0.000000 1.652477 5.574516\nNa Fe H S O\n4 2 8 4 20\ndirect\n0.618036 0.240317 0.577471 Na\n0.118036 0.259683 0.422529 Na\n0.381964 0.759683 0.422529 Na\n0.881964 0.740317 0.577471 Na\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.201300 0.993353 0.090320 H\n0.701300 0.506647 0.909679 H\n0.798700 0.006647 0.909679 H\n0.298700 0.493353 0.090320 H\n0.150288 0.817383 0.324189 H\n0.650288 0.682617 0.675811 H\n0.849712 0.182617 0.675811 H\n0.349712 0.317383 0.324189 H\n0.617160 0.924502 0.222876 S\n0.117160 0.575498 0.777124 S\n0.382840 0.075498 0.777124 S\n0.882840 0.424502 0.222876 S\n0.672496 0.984671 0.993549 O\n0.172496 0.515329 0.006451 O\n0.327504 0.015329 0.006451 O\n0.827504 0.484671 0.993549 O\n0.558544 0.682462 0.260892 O\n0.058544 0.817538 0.739108 O\n0.441456 0.317538 0.739108 O\n0.941456 0.182462 0.260892 O\n0.543512 0.129576 0.227560 O\n0.043512 0.370424 0.772440 O\n0.456488 0.870424 0.772440 O\n0.956488 0.629576 0.227560 O\n0.687238 0.896196 0.430084 O\n0.187238 0.603804 0.569916 O\n0.312762 0.103804 0.569916 O\n0.812762 0.396196 0.430084 O\n0.638685 0.526878 0.811725 O\n0.138685 0.973122 0.188275 O\n0.361315 0.473122 0.188275 O\n0.861315 0.026878 0.811725 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
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"Fe",
"H",
"S",
"O"
],
"chemical_system": "Fe-H-Na-O-S",
"density": 2.6707041045027116,
"density_atomic": 0.09260666964240463,
"volume": 410.3376154950268,
"volume_molar": 6.502923367457392,
"formula_full": "Na4 Fe2 H8 S4 O20",
"formula_reduced": "Na2FeH4(SO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -233.70566015,
"energy_per_atom": -6.150148951315789,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"band_gap": 1.8481,
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"is_magnetic": true,
"total_magnetization": 8.0000007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.805000Z",
"spacegroup": 14
}
]
}