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{
"id": "mp-1212344",
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"structure_string": "K2 Yb2 P8 H24 O36\n1.0\n-4.338637 -6.331017 0.050375\n-4.338637 6.331017 0.050375\n-0.002435 0.000000 -15.256715\nK Yb P H O\n2 2 8 24 36\ndirect\n0.523579 0.476421 0.750000 K\n0.476421 0.523579 0.250000 K\n0.884857 0.115143 0.750000 Yb\n0.115143 0.884857 0.250000 Yb\n0.206506 0.031973 0.914148 P\n0.793494 0.968027 0.085852 P\n0.968027 0.793494 0.585852 P\n0.031973 0.206506 0.414148 P\n0.758519 0.820555 0.423479 P\n0.241481 0.179445 0.576521 P\n0.179445 0.241481 0.076521 P\n0.820555 0.758519 0.923479 P\n0.456784 0.952564 0.765149 H\n0.543216 0.047436 0.234851 H\n0.047436 0.543216 0.734851 H\n0.952564 0.456784 0.265149 H\n0.486192 0.847869 0.678392 H\n0.513808 0.152131 0.321608 H\n0.152131 0.513808 0.821608 H\n0.847869 0.486192 0.178392 H\n0.366522 0.744019 0.892939 H\n0.633478 0.255981 0.107061 H\n0.255981 0.633478 0.607061 H\n0.744019 0.366522 0.392939 H\n0.316338 0.557506 0.947137 H\n0.683662 0.442494 0.052863 H\n0.442494 0.683662 0.552863 H\n0.557506 0.316338 0.447137 H\n0.597638 0.135346 0.881636 H\n0.402362 0.864654 0.118364 H\n0.864654 0.402362 0.618364 H\n0.135346 0.597638 0.381636 H\n0.664284 0.238300 0.613459 H\n0.335716 0.761700 0.386541 H\n0.761700 0.335716 0.886541 H\n0.238300 0.664284 0.113459 H\n0.365668 0.973529 0.886383 O\n0.634332 0.026471 0.113617 O\n0.026471 0.634332 0.613617 O\n0.973529 0.365668 0.386383 O\n0.345727 0.609196 0.887697 O\n0.654273 0.390804 0.112303 O\n0.390804 0.654273 0.612303 O\n0.609196 0.345727 0.387697 O\n0.848605 0.041049 0.449429 O\n0.151395 0.958951 0.550571 O\n0.958951 0.151395 0.050571 O\n0.041049 0.848605 0.949429 O\n0.725216 0.849902 0.996142 O\n0.274784 0.150098 0.003858 O\n0.150098 0.274784 0.503858 O\n0.849902 0.725216 0.496142 O\n0.723014 0.210339 0.859710 O\n0.276986 0.789661 0.140290 O\n0.789661 0.276986 0.640290 O\n0.210339 0.723014 0.359710 O\n0.447436 0.244540 0.559983 O\n0.552564 0.755460 0.440017 O\n0.755460 0.552564 0.940017 O\n0.244540 0.447436 0.059983 O\n0.858792 0.861876 0.649455 O\n0.141208 0.138124 0.350545 O\n0.138124 0.141208 0.850545 O\n0.861876 0.858792 0.149455 O\n0.545364 0.957723 0.718372 O\n0.454636 0.042277 0.281628 O\n0.042277 0.454636 0.781628 O\n0.957723 0.545364 0.218372 O\n0.786090 0.825684 0.835328 O\n0.213910 0.174316 0.164672 O\n0.174316 0.213910 0.664672 O\n0.825684 0.786090 0.335328 O\n",
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"formula_full": "K2 Yb2 P8 H24 O36",
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{
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"created_at": "2022-09-04T14:42:15.959650Z",
"structure_string": "Ba1 Eu1 Y1 Cr1 O6\n1.0\n0.000000 -4.128146 -4.128146\n4.128146 -0.000000 -4.128146\n4.128146 -4.128146 0.000000\nBa Eu Y Cr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 0.000000 Cr\n0.767538 0.232462 0.232462 O\n0.232462 0.767538 0.767538 O\n0.767538 0.232462 0.767538 O\n0.232462 0.767538 0.232462 O\n0.767538 0.767538 0.232462 O\n0.232462 0.232462 0.767538 O\n",
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"formula_full": "Ba1 Eu1 Y1 Cr1 O6",
"formula_reduced": "BaEuYCrO6",
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{
"id": "mp-1209696",
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"structure_string": "Sm12 Co6 Pb1\n1.0\n-4.934477 4.934477 4.934477\n4.934477 -4.934477 4.934477\n4.934477 4.934477 -4.934477\nSm Co Pb\n12 6 1\ndirect\n0.806699 0.693334 0.500033 Sm\n0.193301 0.306666 0.499967 Sm\n0.193301 0.693334 0.886636 Sm\n0.806699 0.306666 0.113364 Sm\n0.693334 0.500033 0.806699 Sm\n0.306666 0.499967 0.193301 Sm\n0.693334 0.886636 0.193301 Sm\n0.306666 0.113364 0.806699 Sm\n0.500033 0.806699 0.693334 Sm\n0.499967 0.193301 0.306666 Sm\n0.113364 0.806699 0.306666 Sm\n0.886636 0.193301 0.693334 Sm\n0.887847 0.387847 0.500000 Co\n0.112153 0.612153 0.500000 Co\n0.387847 0.500000 0.887847 Co\n0.612153 0.500000 0.112153 Co\n0.500000 0.887847 0.387847 Co\n0.500000 0.112153 0.612153 Co\n0.000000 0.000000 0.000000 Pb\n",
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"volume": 480.59957058171517,
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"formula_full": "Sm12 Co6 Pb1",
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"spacegroup": 204
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{
"id": "mp-1384488",
"created_at": "2022-09-04T14:42:15.989616Z",
"structure_string": "Al2 V2 O6\n1.0\n1.588847 -2.751963 0.000000\n1.588847 2.751963 0.000000\n0.000000 0.000000 12.057972\nAl V O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.750000 V\n0.333333 0.666667 0.250000 V\n0.333333 0.666667 0.423986 O\n0.666667 0.333333 0.923986 O\n0.666667 0.333333 0.576014 O\n0.333333 0.666667 0.076014 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
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{
"id": "mp-1049231",
"created_at": "2022-09-04T14:42:15.999378Z",
"structure_string": "La2 Mn2 Zn2 Cr2 O12\n1.0\n5.453568 0.000000 0.000000\n0.000000 5.334659 0.000000\n0.000000 5.303240 7.663825\nLa Mn Zn Cr O\n2 2 2 2 12\ndirect\n0.218072 0.741658 0.250214 La\n0.781928 0.741658 0.750214 La\n0.254734 0.500506 0.000067 Mn\n0.745266 0.500506 0.500067 Mn\n0.709386 0.264558 0.252560 Zn\n0.290614 0.264558 0.752560 Zn\n0.251410 0.000443 0.501285 Cr\n0.748590 0.000443 0.001285 Cr\n0.701988 0.178933 0.744738 O\n0.470824 0.723194 0.049641 O\n0.479713 0.335541 0.445222 O\n0.951451 0.629286 0.057599 O\n0.943520 0.254965 0.443543 O\n0.230342 0.870919 0.755132 O\n0.298012 0.178933 0.244738 O\n0.529176 0.723194 0.549641 O\n0.520287 0.335541 0.945222 O\n0.048549 0.629286 0.557599 O\n0.056480 0.254965 0.943543 O\n0.769658 0.870919 0.255132 O\n",
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{
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{
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{
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{
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{
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{
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"structure_string": "Cs1 Ca1 Mg14\n1.0\n6.652464 -0.014054 0.000000\n-3.338403 5.782283 0.000000\n0.000000 0.000000 11.001023\nCs Ca Mg\n1 1 14\ndirect\n0.162008 0.831003 0.125000 Cs\n0.179192 0.339595 0.125000 Ca\n0.157718 0.328858 0.625000 Mg\n0.163053 0.831526 0.625000 Mg\n0.665977 0.330736 0.125000 Mg\n0.671558 0.333437 0.625000 Mg\n0.665977 0.835240 0.125000 Mg\n0.671558 0.838120 0.625000 Mg\n0.342711 0.177361 0.400269 Mg\n0.342711 0.177361 0.849731 Mg\n0.342711 0.665351 0.400269 Mg\n0.342711 0.665351 0.849731 Mg\n0.828826 0.164413 0.377601 Mg\n0.828826 0.164413 0.872399 Mg\n0.817232 0.658617 0.394044 Mg\n0.817232 0.658617 0.855956 Mg\n",
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{
"id": "mp-1189748",
"created_at": "2022-09-04T14:42:16.034613Z",
"structure_string": "Lu8 Te12\n1.0\n0.000000 6.051077 12.898720\n4.291162 0.000000 12.898720\n4.291162 6.051077 0.000000\nLu Te\n8 12\ndirect\n0.332811 0.332811 0.167189 Lu\n0.167189 0.167189 0.332811 Lu\n0.917189 0.917189 0.082811 Lu\n0.082811 0.082811 0.917189 Lu\n0.000022 0.000022 0.499978 Lu\n0.499978 0.499978 0.000022 Lu\n0.249978 0.249978 0.750022 Lu\n0.750022 0.750022 0.249978 Lu\n0.996922 0.503078 0.503078 Te\n0.503078 0.996922 0.996922 Te\n0.253078 0.746922 0.746922 Te\n0.746922 0.253078 0.253078 Te\n0.666161 0.168050 0.832803 Te\n0.832803 0.332986 0.666161 Te\n0.332986 0.832803 0.168050 Te\n0.168050 0.666161 0.332986 Te\n0.583839 0.081950 0.417197 Te\n0.417197 0.917014 0.583839 Te\n0.917014 0.417197 0.081950 Te\n0.081950 0.583839 0.917014 Te\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Lu",
"Te"
],
"chemical_system": "Lu-Te",
"density": 7.265595774813128,
"density_atomic": 0.029856974342876486,
"volume": 669.8602400337246,
"volume_molar": 20.169963275052385,
"formula_full": "Lu8 Te12",
"formula_reduced": "Lu2Te3",
"formula_anonymous": "A2B3",
"energy": -105.77593178,
"energy_per_atom": -5.2887965889999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.71193178,
"band_gap": 0.5877999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006363,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.248000Z",
"spacegroup": 70
}
]
}