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{
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{
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{
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{
"id": "mp-1206719",
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{
"id": "mp-1186124",
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"structure_string": "Na1 Ca2 Rh1\n1.0\n0.000000 3.672226 3.672226\n3.672226 0.000000 3.672226\n3.672226 3.672226 0.000000\nNa Ca Rh\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "mp-1190048",
"created_at": "2022-09-04T14:47:55.729375Z",
"structure_string": "U4 Ga4 Pd8\n1.0\n5.705277 0.000000 0.000000\n0.000000 6.959200 0.000000\n0.000000 0.000000 7.591821\nU Ga Pd\n4 4 8\ndirect\n0.347840 0.750000 0.040470 U\n0.152160 0.750000 0.540470 U\n0.652160 0.250000 0.959530 U\n0.847840 0.250000 0.459530 U\n0.658851 0.750000 0.387638 Ga\n0.841149 0.750000 0.887638 Ga\n0.341149 0.250000 0.612362 Ga\n0.158851 0.250000 0.112362 Ga\n0.914161 0.548389 0.180911 Pd\n0.585839 0.951611 0.680911 Pd\n0.085839 0.048389 0.819089 Pd\n0.414161 0.451611 0.319089 Pd\n0.085839 0.451611 0.819089 Pd\n0.414161 0.048389 0.319089 Pd\n0.914161 0.951611 0.180911 Pd\n0.585839 0.548389 0.680911 Pd\n",
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{
"id": "mp-1087477",
"created_at": "2022-09-04T14:47:55.742036Z",
"structure_string": "La2 Tc1 Ni1 O6\n1.0\n0.000000 3.962670 3.962670\n3.962670 0.000000 3.962670\n3.962670 3.962670 0.000000\nLa Tc Ni O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Tc\n0.000000 0.000000 0.000000 Ni\n0.749212 0.749212 0.250788 O\n0.250788 0.749212 0.250788 O\n0.749212 0.250788 0.250788 O\n0.250788 0.250788 0.749212 O\n0.749212 0.250788 0.749212 O\n0.250788 0.749212 0.749212 O\n",
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{
"id": "mp-1174003",
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"structure_string": "Li5 Co3 O8\n1.0\n2.910622 5.078497 0.000000\n-2.910622 5.078497 0.000000\n0.000000 1.655696 4.695630\nLi Co O\n5 3 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.748656 0.748656 0.502389 Li\n0.251344 0.251344 0.497611 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Co\n0.257287 0.742713 0.500000 Co\n0.742713 0.257287 0.500000 Co\n0.337559 0.881307 0.756340 O\n0.881307 0.337559 0.756340 O\n0.617432 0.617432 0.275962 O\n0.112097 0.112097 0.243315 O\n0.662441 0.118693 0.243660 O\n0.118693 0.662441 0.243660 O\n0.887903 0.887903 0.756685 O\n0.382568 0.382568 0.724038 O\n",
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{
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{
"id": "mp-1100537",
"created_at": "2022-09-04T14:47:55.616708Z",
"structure_string": "Li9 Mn7 O16\n1.0\n6.061157 0.000000 0.000000\n1.498859 6.328716 0.000000\n2.094514 0.152017 7.734922\nLi Mn O\n9 7 16\ndirect\n0.934882 0.877467 0.369088 Li\n0.682307 0.369200 0.878203 Li\n0.440530 0.874970 0.374342 Li\n0.806062 0.630893 0.125381 Li\n0.559470 0.125030 0.625658 Li\n0.317693 0.630800 0.121797 Li\n0.193938 0.369107 0.874619 Li\n0.065118 0.122533 0.630912 Li\n0.500000 0.000000 0.000000 Li\n0.874266 0.751809 0.755231 Mn\n0.000000 0.000000 0.000000 Mn\n0.617978 0.249232 0.243259 Mn\n0.382022 0.750768 0.756741 Mn\n0.125734 0.248191 0.244769 Mn\n0.250038 0.499840 0.499566 Mn\n0.749962 0.500160 0.500434 Mn\n0.156127 0.795244 0.572568 O\n0.893541 0.295488 0.060697 O\n0.644569 0.800666 0.565720 O\n0.015965 0.547332 0.317803 O\n0.810512 0.041525 0.829380 O\n0.519939 0.546884 0.313448 O\n0.397939 0.306776 0.081280 O\n0.271035 0.044468 0.817220 O\n0.728965 0.955532 0.182780 O\n0.480061 0.453116 0.686552 O\n0.189488 0.958475 0.170620 O\n0.602061 0.693224 0.918720 O\n0.355431 0.199334 0.434280 O\n0.106459 0.704512 0.939303 O\n0.984035 0.452668 0.682197 O\n0.843873 0.204756 0.427432 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9345333324179186,
"density_atomic": 0.10785068280887372,
"volume": 296.7065128063066,
"volume_molar": 5.583776201651003,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.72787526,
"energy_per_atom": -7.147746101875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.05987526,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0007178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.643000Z",
"spacegroup": 2
},
{
"id": "mp-1100441",
"created_at": "2022-09-04T14:47:55.617240Z",
"structure_string": "Cr1 Cu1 B1\n1.0\n0.000000 2.538226 2.538226\n2.538226 0.000000 2.538226\n2.538226 2.538226 0.000000\nCr Cu B\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cu\n0.250000 0.250000 0.250000 B\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Cr",
"Cu",
"B"
],
"chemical_system": "B-Cr-Cu",
"density": 6.415258164244951,
"density_atomic": 0.09172767670165566,
"volume": 32.705505119872406,
"volume_molar": 6.56523851529241,
"formula_full": "Cr1 Cu1 B1",
"formula_reduced": "CrCuB",
"formula_anonymous": "ABC",
"energy": -19.86999094,
"energy_per_atom": -6.623330313333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.86999094,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9994674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.064000Z",
"spacegroup": 216
}
]
}