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{
"id": "mp-1218197",
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{
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"structure_string": "Li2 Gd2 O4\n1.0\n-2.261999 2.261999 5.312363\n2.261999 -2.261999 5.312363\n2.261999 2.261999 -5.312363\nLi Gd O\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Gd\n0.750000 0.250000 0.500000 Gd\n0.777347 0.777347 0.000000 O\n0.222653 0.222653 0.000000 O\n0.972653 0.472653 0.500000 O\n0.527347 0.027347 0.500000 O\n",
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},
{
"id": "mp-1079942",
"created_at": "2022-09-04T14:42:49.375557Z",
"structure_string": "Lu2 Ga4 Pd2\n1.0\n2.199922 -5.018023 0.000000\n2.199922 5.018023 0.000000\n0.000000 0.000000 6.578298\nLu Ga Pd\n2 4 2\ndirect\n0.587171 0.412829 0.250000 Lu\n0.412829 0.587171 0.750000 Lu\n0.872186 0.127814 0.447518 Ga\n0.127814 0.872186 0.552482 Ga\n0.872186 0.127814 0.052482 Ga\n0.127814 0.872186 0.947518 Ga\n0.299819 0.700181 0.250000 Pd\n0.700181 0.299819 0.750000 Pd\n",
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"formula_full": "Lu2 Ga4 Pd2",
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},
{
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{
"id": "mp-572283",
"created_at": "2022-09-04T14:42:49.393197Z",
"structure_string": "Si16 O32\n1.0\n11.772237 0.000000 0.000000\n0.000000 11.772237 0.000000\n0.000000 0.000000 4.375244\nSi O\n16 32\ndirect\n0.737026 0.079210 0.287963 Si\n0.761933 0.584223 0.266319 Si\n0.579210 0.762974 0.287963 Si\n0.084223 0.738067 0.266319 Si\n0.584223 0.238067 0.733681 Si\n0.262974 0.920790 0.287963 Si\n0.415777 0.761933 0.733681 Si\n0.238067 0.415777 0.266319 Si\n0.762974 0.420790 0.712037 Si\n0.079210 0.262974 0.712037 Si\n0.915777 0.261933 0.266319 Si\n0.261933 0.084223 0.733681 Si\n0.920790 0.737026 0.712037 Si\n0.420790 0.237026 0.287963 Si\n0.738067 0.915777 0.733681 Si\n0.237026 0.579210 0.712037 Si\n0.825197 0.819551 0.864211 O\n0.860901 0.641515 0.485753 O\n0.188292 0.494906 0.984981 O\n0.501090 0.312222 0.513071 O\n0.001090 0.812222 0.486929 O\n0.641515 0.139099 0.514247 O\n0.819551 0.174803 0.135789 O\n0.680449 0.325197 0.864211 O\n0.174803 0.180449 0.864211 O\n0.358485 0.860901 0.514247 O\n0.998910 0.187778 0.486929 O\n0.498910 0.687778 0.513071 O\n0.674803 0.680449 0.135789 O\n0.180449 0.825197 0.135789 O\n0.811708 0.505094 0.984981 O\n0.187778 0.001090 0.513071 O\n0.994906 0.311708 0.984981 O\n0.812222 0.998910 0.513071 O\n0.325197 0.319551 0.135789 O\n0.494906 0.811708 0.015019 O\n0.319551 0.674803 0.864211 O\n0.687778 0.501090 0.486929 O\n0.505094 0.188292 0.015019 O\n0.858485 0.360901 0.485753 O\n0.639099 0.858485 0.514247 O\n0.688292 0.994906 0.015019 O\n0.005094 0.688292 0.984981 O\n0.141515 0.639099 0.485753 O\n0.311708 0.005094 0.015019 O\n0.360901 0.141515 0.514247 O\n0.312222 0.498910 0.486929 O\n0.139099 0.358485 0.485753 O\n",
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"volume": 606.3456573083515,
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"formula_full": "Si16 O32",
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"spacegroup": 85
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{
"id": "mp-1072474",
"created_at": "2022-09-04T14:42:49.416153Z",
"structure_string": "Tm2 Se4\n1.0\n4.042597 0.000000 0.000000\n0.000000 4.042597 0.000000\n0.000000 0.000000 8.243857\nTm Se\n2 4\ndirect\n0.000000 0.500000 0.725855 Tm\n0.500000 0.000000 0.274145 Tm\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.500000 0.371056 Se\n0.500000 0.000000 0.628944 Se\n",
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{
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"created_at": "2022-09-04T14:42:49.435310Z",
"structure_string": "Zr3 Al1\n1.0\n4.386871 0.000000 0.000000\n0.000000 4.386871 0.000000\n0.000000 0.000000 4.386871\nZr Al\n3 1\ndirect\n0.000000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Al\n",
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{
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"structure_string": "Na2 Mg5 P4 O16\n1.0\n5.223121 0.000000 0.000000\n-1.658066 7.842355 0.000000\n-0.048567 -2.985029 7.654891\nNa Mg P O\n2 5 4 16\ndirect\n0.437119 0.962067 0.705380 Na\n0.562881 0.037933 0.294620 Na\n0.093776 0.254906 0.780433 Mg\n0.635470 0.408454 0.672018 Mg\n0.906224 0.745094 0.219567 Mg\n0.000000 0.000000 0.000000 Mg\n0.364530 0.591546 0.327982 Mg\n0.130776 0.212814 0.430005 P\n0.869224 0.787186 0.569995 P\n0.619637 0.301858 0.026943 P\n0.380363 0.698142 0.973057 P\n0.256510 0.829582 0.918057 O\n0.325330 0.186121 0.562461 O\n0.320423 0.216535 0.966709 O\n0.679577 0.783465 0.033291 O\n0.933276 0.969927 0.732965 O\n0.066724 0.030073 0.267035 O\n0.674670 0.813879 0.437539 O\n0.743490 0.170418 0.081943 O\n0.242386 0.673119 0.135582 O\n0.342617 0.507850 0.825953 O\n0.757614 0.326881 0.864418 O\n0.657383 0.492150 0.174047 O\n0.114987 0.752453 0.469926 O\n0.266692 0.368784 0.376453 O\n0.885013 0.247547 0.530074 O\n0.733308 0.631216 0.623547 O\n",
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{
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"id": "mp-771733",
"created_at": "2022-09-04T14:42:49.414974Z",
"structure_string": "Li3 Mg1 V8 O16\n1.0\n3.017322 5.183806 0.000000\n-3.017322 5.183806 0.000000\n0.000000 3.254890 9.794570\nLi Mg V O\n3 1 8 16\ndirect\n0.999417 0.999417 0.001293 Li\n0.628298 0.628298 0.122364 Li\n0.124670 0.124670 0.629018 Li\n0.814284 0.814284 0.563494 Mg\n0.561282 0.061351 0.307347 V\n0.311327 0.311327 0.066448 V\n0.500745 0.500745 0.496700 V\n0.062530 0.062530 0.310702 V\n0.061351 0.561282 0.307347 V\n0.053380 0.567454 0.814491 V\n0.567454 0.053380 0.814491 V\n0.563370 0.563370 0.814910 V\n0.415566 0.970947 0.185140 O\n0.423133 0.423133 0.178175 O\n0.196256 0.196256 0.417366 O\n0.970947 0.415566 0.185140 O\n0.928506 0.928506 0.204591 O\n0.169048 0.696946 0.433227 O\n0.696946 0.169048 0.433227 O\n0.697704 0.697704 0.433388 O\n0.919104 0.919104 0.707664 O\n0.928223 0.460870 0.706544 O\n0.701954 0.701954 0.922622 O\n0.460870 0.928223 0.706544 O\n0.653250 0.202772 0.927855 O\n0.427161 0.427161 0.698947 O\n0.202772 0.653250 0.927855 O\n0.210446 0.210446 0.933115 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mg",
"V",
"O"
],
"chemical_system": "Li-Mg-O-V",
"density": 3.8405671655684293,
"density_atomic": 0.09138444149101446,
"volume": 306.3978894345286,
"volume_molar": 6.5898972097916,
"formula_full": "Li3 Mg1 V8 O16",
"formula_reduced": "Li3MgV8O16",
"formula_anonymous": "AB3C8D16",
"energy": -230.43862968,
"energy_per_atom": -8.22995106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.84662968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9999716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.348000Z",
"spacegroup": 8
}
]
}