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{
"id": "mp-6926",
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{
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{
"id": "mp-19890",
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"structure_string": "U4 Re8\n1.0\n2.762676 -4.785095 0.000000\n2.762676 4.785095 0.000000\n0.000000 0.000000 8.264919\nU Re\n4 8\ndirect\n0.333333 0.666667 0.410737 U\n0.666667 0.333333 0.589263 U\n0.666667 0.333333 0.910737 U\n0.333333 0.666667 0.089263 U\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.828631 0.171369 0.250000 Re\n0.828631 0.657262 0.250000 Re\n0.342738 0.171369 0.250000 Re\n0.171369 0.828631 0.750000 Re\n0.171369 0.342738 0.750000 Re\n0.657262 0.828631 0.750000 Re\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Re-U",
"density": 18.555173782839315,
"density_atomic": 0.054915144342557266,
"volume": 218.5189558119841,
"volume_molar": 10.966265921899902,
"formula_full": "U4 Re8",
"formula_reduced": "URe2",
"formula_anonymous": "AB2",
"energy": -144.75379602,
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"updated_at": "2021-11-28T01:37:42.597000Z",
"spacegroup": 194
},
{
"id": "mp-1068446",
"created_at": "2022-09-04T14:46:56.073754Z",
"structure_string": "Sc1 Au4\n1.0\n-3.332762 3.332762 2.050032\n3.332762 -3.332762 2.050032\n3.332762 3.332762 -2.050032\nSc Au\n1 4\ndirect\n0.000000 0.000000 0.000000 Sc\n0.601246 0.797219 0.398464 Au\n0.398754 0.202781 0.601536 Au\n0.202781 0.601246 0.804027 Au\n0.797219 0.398754 0.195973 Au\n",
"nsites": 5,
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"elements": [
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"density": 15.183509004789059,
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"formula_full": "Sc1 Au4",
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"updated_at": "2021-11-28T01:37:50.020000Z",
"spacegroup": 87
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{
"id": "mp-721067",
"created_at": "2022-09-04T14:46:42.742488Z",
"structure_string": "Li2 Ca2 P6 H16 O26\n1.0\n7.313285 0.000000 0.000000\n1.752764 7.661456 0.000000\n2.704327 0.301822 9.869026\nLi Ca P H O\n2 2 6 16 26\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.175850 0.192429 0.242350 Ca\n0.824150 0.807571 0.757650 Ca\n0.243779 0.797284 0.479813 P\n0.756221 0.202716 0.520187 P\n0.406493 0.540180 0.270987 P\n0.593507 0.459820 0.729013 P\n0.671280 0.196337 0.258534 P\n0.328720 0.803663 0.741466 P\n0.350362 0.378554 0.989919 H\n0.649638 0.621446 0.010081 H\n0.146865 0.346539 0.986456 H\n0.853135 0.653461 0.013544 H\n0.640836 0.026682 0.036571 H\n0.359164 0.973318 0.963429 H\n0.693615 0.132598 0.900495 H\n0.306385 0.867402 0.099505 H\n0.307742 0.304024 0.599492 H\n0.692258 0.695976 0.400508 H\n0.183127 0.180652 0.570874 H\n0.816873 0.819348 0.429126 H\n0.077424 0.257976 0.797803 H\n0.922576 0.742024 0.202197 H\n0.902063 0.334556 0.916653 H\n0.097937 0.665444 0.083347 H\n0.089094 0.704427 0.560569 O\n0.910906 0.295573 0.439431 O\n0.192907 0.951132 0.390488 O\n0.807093 0.048868 0.609512 O\n0.422136 0.654980 0.392215 O\n0.577864 0.345020 0.607785 O\n0.640600 0.147274 0.420440 O\n0.359400 0.852726 0.579560 O\n0.243813 0.445333 0.326591 O\n0.756187 0.554667 0.673409 O\n0.414255 0.649601 0.142728 O\n0.585745 0.350399 0.857272 O\n0.615258 0.408167 0.255255 O\n0.384742 0.591833 0.744745 O\n0.881900 0.145655 0.187991 O\n0.118100 0.854345 0.812009 O\n0.526976 0.123027 0.212003 O\n0.473024 0.876973 0.787997 O\n0.784217 0.613448 0.953885 O\n0.215783 0.386552 0.046115 O\n0.727853 0.016186 0.944269 O\n0.272147 0.983814 0.055731 O\n0.174325 0.286384 0.617710 O\n0.825675 0.713616 0.382290 O\n0.024432 0.248005 0.897527 O\n0.975568 0.751995 0.102473 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
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"Ca",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-Li-O-P",
"density": 2.138090655841132,
"density_atomic": 0.09403840198721407,
"volume": 552.9655853474645,
"volume_molar": 6.403916519996587,
"formula_full": "Li2 Ca2 P6 H16 O26",
"formula_reduced": "LiCaP3H8O13",
"formula_anonymous": "ABC3D8E13",
"energy": -333.88234251,
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"updated_at": "2021-11-28T01:37:49.261000Z",
"spacegroup": 2
},
{
"id": "mp-12659",
"created_at": "2022-09-04T14:46:41.765615Z",
"structure_string": "Mn8 Nb4\n1.0\n2.408982 -4.172480 0.000000\n2.408982 4.172480 0.000000\n0.000000 0.000000 7.901521\nMn Nb\n8 4\ndirect\n0.171330 0.342660 0.750000 Mn\n0.828670 0.171330 0.250000 Mn\n0.342660 0.171330 0.250000 Mn\n0.657340 0.828670 0.750000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.828670 0.657340 0.250000 Mn\n0.171330 0.828670 0.750000 Mn\n0.333333 0.666667 0.437947 Nb\n0.666667 0.333333 0.937947 Nb\n0.666667 0.333333 0.562053 Nb\n0.333333 0.666667 0.062053 Nb\n",
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"formula_full": "Mn8 Nb4",
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"energy": -115.41670811,
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"spacegroup": 194
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{
"id": "mp-726666",
"created_at": "2022-09-04T14:46:57.218162Z",
"structure_string": "P4 O16\n1.0\n5.095546 0.000000 0.000000\n0.000000 6.195533 0.000000\n0.000000 1.046994 12.030918\nP O\n4 16\ndirect\n0.803677 0.793563 0.634861 P\n0.303677 0.206437 0.865139 P\n0.196323 0.206437 0.365139 P\n0.696323 0.793563 0.134861 P\n0.645095 0.723068 0.535642 O\n0.145095 0.276932 0.964358 O\n0.354905 0.276932 0.464358 O\n0.854905 0.723068 0.035642 O\n0.814309 0.043303 0.623303 O\n0.314309 0.956697 0.876697 O\n0.185691 0.956697 0.376697 O\n0.685691 0.043303 0.123303 O\n0.673622 0.719055 0.746659 O\n0.173622 0.280945 0.753341 O\n0.326378 0.280945 0.253341 O\n0.826378 0.719055 0.246659 O\n0.080726 0.695730 0.632830 O\n0.580726 0.304270 0.867170 O\n0.919274 0.304270 0.367170 O\n0.419274 0.695730 0.132830 O\n",
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{
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"structure_string": "Gd2 Cu2 Se2 O2\n1.0\n3.936065 0.000000 0.000000\n0.000000 3.936065 0.000000\n0.000000 0.000000 8.788661\nGd Cu Se O\n2 2 2 2\ndirect\n0.000000 0.500000 0.867727 Gd\n0.500000 0.000000 0.132273 Gd\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.320519 Se\n0.500000 0.000000 0.679481 Se\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Gd2 Cu2 Se2 O2",
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{
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{
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"structure_string": "Ti4 Bi2 O11\n1.0\n1.898471 7.465315 0.000000\n-1.898471 7.465315 0.000000\n0.000000 7.016959 7.555365\nTi Bi O\n4 2 11\ndirect\n0.618798 0.618798 0.468292 Ti\n0.381202 0.381202 0.531708 Ti\n0.660830 0.660830 0.782053 Ti\n0.339170 0.339170 0.217947 Ti\n0.110753 0.110753 0.141905 Bi\n0.889247 0.889247 0.858095 Bi\n0.707387 0.707387 0.951283 O\n0.292613 0.292613 0.048717 O\n0.623475 0.623475 0.647225 O\n0.376525 0.376525 0.352775 O\n0.436923 0.436923 0.667141 O\n0.563077 0.563077 0.332859 O\n0.799070 0.799070 0.241856 O\n0.200930 0.200930 0.758144 O\n0.145776 0.145776 0.429626 O\n0.854224 0.854224 0.570374 O\n0.500000 0.500000 0.000000 O\n",
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{
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}