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{
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{
"id": "mp-633099",
"created_at": "2022-09-04T14:43:17.272919Z",
"structure_string": "Sb4 Pb4 O14\n1.0\n-3.800076 3.988760 5.301610\n3.800076 -3.988760 5.301610\n3.800076 3.988760 -5.301610\nSb Pb O\n4 4 14\ndirect\n0.497446 0.760755 0.758201 Sb\n0.502554 0.260755 0.263308 Sb\n0.500000 0.258965 0.758965 Sb\n0.000000 0.758965 0.758965 Sb\n0.042313 0.246534 0.788847 Pb\n0.957687 0.746534 0.204221 Pb\n0.500000 0.772388 0.272388 Pb\n0.000000 0.272388 0.272388 Pb\n0.550952 0.581423 0.889449 O\n0.449048 0.338497 0.030471 O\n0.808026 0.838497 0.889449 O\n0.191974 0.081423 0.030471 O\n0.195939 0.175481 0.550693 O\n0.804061 0.354754 0.979542 O\n0.875212 0.854754 0.550693 O\n0.124788 0.675481 0.979542 O\n0.540717 0.173357 0.481986 O\n0.459283 0.941269 0.632639 O\n0.808629 0.441269 0.481986 O\n0.191371 0.673357 0.632639 O\n0.593463 0.009884 0.103347 O\n0.406537 0.509884 0.416421 O\n",
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{
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],
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"density": 3.9001946346661636,
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"volume": 349.0196333947758,
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"formula_full": "K6 Lu2 B4 O12",
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"formula_anonymous": "AB2C3D6",
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},
{
"id": "mp-1018635",
"created_at": "2022-09-04T14:47:39.341277Z",
"structure_string": "Sc1 Pd3 C1\n1.0\n4.212380 0.000000 0.000000\n0.000000 4.212380 0.000000\n0.000000 0.000000 4.212380\nSc Pd C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.500000 C\n",
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"density": 8.358262044109336,
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"spacegroup": 221
},
{
"id": "mp-1188555",
"created_at": "2022-09-04T14:45:20.249930Z",
"structure_string": "Y12 Ga2 Co4\n1.0\n-4.679170 -4.764838 4.975625\n-4.679170 4.764838 -4.975625\n4.679170 -4.764838 -4.975625\nY Ga Co\n12 2 4\ndirect\n0.699505 0.266429 0.965934 Y\n0.300495 0.733571 0.034066 Y\n0.699505 0.733571 0.433076 Y\n0.300495 0.266429 0.566924 Y\n0.804997 0.124534 0.319537 Y\n0.804997 0.485460 0.680463 Y\n0.195003 0.875466 0.680463 Y\n0.195003 0.514540 0.319537 Y\n0.599028 0.781799 0.817229 Y\n0.964570 0.781799 0.182771 Y\n0.035430 0.218201 0.817229 Y\n0.400972 0.218201 0.182771 Y\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.872571 0.500000 0.372571 Co\n0.127429 0.500000 0.627429 Co\n0.000000 0.111845 0.111845 Co\n0.000000 0.888155 0.888155 Co\n",
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"formula_full": "Y12 Ga2 Co4",
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{
"id": "mp-754132",
"created_at": "2022-09-04T14:40:43.793193Z",
"structure_string": "Mn10 O6 F10\n1.0\n0.001720 3.720637 -5.246181\n3.235896 5.557976 -0.001670\n9.496013 -5.523366 0.022087\nMn O F\n10 6 10\ndirect\n0.979706 0.510220 0.469511 Mn\n0.979846 0.010148 0.969703 Mn\n0.885803 0.057067 0.324042 Mn\n0.381228 0.057068 0.324165 Mn\n0.381099 0.561763 0.324055 Mn\n0.369847 0.814963 0.554919 Mn\n0.371313 0.314309 0.057024 Mn\n0.885540 0.557223 0.823355 Mn\n0.380569 0.557241 0.823317 Mn\n0.380569 0.062223 0.823375 Mn\n0.130038 0.704679 0.425439 O\n0.130837 0.208478 0.922407 O\n0.590596 0.705104 0.425329 O\n0.582888 0.208872 0.922286 O\n0.130368 0.165300 0.425296 O\n0.131129 0.660593 0.922254 O\n0.124675 0.937651 0.186970 F\n0.121993 0.438962 0.682839 F\n0.617712 0.691198 0.926409 F\n0.617406 0.191346 0.425965 F\n0.610996 0.482974 0.705518 F\n0.612377 0.980250 0.205682 F\n0.188469 0.905529 0.705526 F\n0.185937 0.406701 0.205653 F\n0.611119 0.905712 0.705417 F\n0.612617 0.407086 0.205556 F\n",
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"formula_full": "Mn10 O6 F10",
"formula_reduced": "Mn5O3F5",
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{
"id": "mp-760320",
"created_at": "2022-09-04T14:41:51.812632Z",
"structure_string": "V8 F40\n1.0\n7.499606 0.000000 0.000000\n0.000000 6.567773 0.000000\n0.000000 1.531520 14.818368\nV F\n8 40\ndirect\n0.687332 0.829565 0.623805 V\n0.812668 0.829565 0.123805 V\n0.626622 0.500879 0.846207 V\n0.126622 0.499121 0.653793 V\n0.873378 0.500879 0.346207 V\n0.373378 0.499121 0.153793 V\n0.187332 0.170435 0.876195 V\n0.312668 0.170435 0.376195 V\n0.010108 0.998923 0.890808 F\n0.805975 0.956635 0.703921 F\n0.489892 0.998923 0.390808 F\n0.814431 0.935817 0.532764 F\n0.694025 0.956635 0.203921 F\n0.685569 0.935817 0.032764 F\n0.525585 0.701575 0.898050 F\n0.165782 0.677905 0.732192 F\n0.569533 0.684910 0.729902 F\n0.974415 0.701575 0.398050 F\n0.836426 0.615568 0.839588 F\n0.180612 0.660058 0.557411 F\n0.589933 0.640545 0.562579 F\n0.334218 0.677905 0.232192 F\n0.930467 0.684910 0.229902 F\n0.882232 0.612384 0.647938 F\n0.663574 0.615568 0.339588 F\n0.319388 0.660058 0.057411 F\n0.910067 0.640545 0.062579 F\n0.617768 0.612384 0.147938 F\n0.382232 0.387616 0.852062 F\n0.089933 0.359455 0.937421 F\n0.680612 0.339942 0.942589 F\n0.336426 0.384432 0.660412 F\n0.117768 0.387616 0.352062 F\n0.069533 0.315090 0.770098 F\n0.665782 0.322095 0.767808 F\n0.410067 0.359455 0.437421 F\n0.819388 0.339942 0.442589 F\n0.163574 0.384432 0.160412 F\n0.025585 0.298425 0.601950 F\n0.430467 0.315090 0.270098 F\n0.834218 0.322095 0.267808 F\n0.474415 0.298425 0.101950 F\n0.314431 0.064183 0.967236 F\n0.305975 0.043365 0.796079 F\n0.185569 0.064183 0.467236 F\n0.510108 0.001077 0.609192 F\n0.194025 0.043365 0.296079 F\n0.989892 0.001077 0.109192 F\n",
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{
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{
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{
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{
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{
"id": "mp-1213324",
"created_at": "2022-09-04T14:45:43.567562Z",
"structure_string": "Cs2 Tb2 W4 O16\n1.0\n5.387749 5.503668 0.000000\n-5.387749 5.503668 0.000000\n0.000000 4.872123 5.803297\nCs Tb W O\n2 2 4 16\ndirect\n0.197476 0.802524 0.750000 Cs\n0.802524 0.197476 0.250000 Cs\n0.777003 0.222997 0.750000 Tb\n0.222997 0.777003 0.250000 Tb\n0.697882 0.686131 0.784441 W\n0.302118 0.313869 0.215559 W\n0.313869 0.302118 0.715559 W\n0.686131 0.697882 0.284441 W\n0.620903 0.746990 0.565838 O\n0.379097 0.253010 0.434162 O\n0.253010 0.379097 0.934162 O\n0.746990 0.620903 0.065838 O\n0.371215 0.062298 0.873552 O\n0.628785 0.937702 0.126448 O\n0.937702 0.628785 0.626448 O\n0.062298 0.371215 0.373552 O\n0.590838 0.372419 0.964518 O\n0.409162 0.627581 0.035482 O\n0.627581 0.409162 0.535482 O\n0.372419 0.590838 0.464518 O\n0.778323 0.948311 0.701960 O\n0.221677 0.051689 0.298040 O\n0.051689 0.221677 0.798040 O\n0.948311 0.778323 0.201960 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cs",
"Tb",
"W",
"O"
],
"chemical_system": "Cs-O-Tb-W",
"density": 7.599212510411957,
"density_atomic": 0.06973436744597135,
"volume": 344.16315625999863,
"volume_molar": 8.635829047514944,
"formula_full": "Cs2 Tb2 W4 O16",
"formula_reduced": "CsTb(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -205.59951712,
"energy_per_atom": -8.566646546666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.85551712,
"band_gap": 3.4158000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.988000Z",
"spacegroup": 15
},
{
"id": "mp-650960",
"created_at": "2022-09-04T14:41:55.745948Z",
"structure_string": "Hf2 Cl8 O32\n1.0\n4.039093 6.530834 0.000000\n-4.039093 6.530834 0.000000\n0.000000 4.142840 12.698422\nHf Cl O\n2 8 32\ndirect\n0.596283 0.652505 0.404909 Hf\n0.652505 0.596283 0.904909 Hf\n0.300930 0.831462 0.572792 Cl\n0.590049 0.002743 0.836495 Cl\n0.257609 0.630138 0.999603 Cl\n0.422242 0.953516 0.235760 Cl\n0.630138 0.257609 0.499603 Cl\n0.831462 0.300930 0.072792 Cl\n0.002743 0.590049 0.336495 Cl\n0.953516 0.422242 0.735760 Cl\n0.396649 0.691866 0.031984 O\n0.735964 0.054762 0.761366 O\n0.163903 0.419532 0.371455 O\n0.957910 0.523943 0.819812 O\n0.681382 0.854142 0.929294 O\n0.739159 0.289345 0.986608 O\n0.525663 0.991647 0.133396 O\n0.453704 0.735259 0.265069 O\n0.553643 0.389764 0.398795 O\n0.034968 0.173197 0.063011 O\n0.289345 0.739159 0.486608 O\n0.273560 0.718415 0.673672 O\n0.082859 0.796392 0.976122 O\n0.691866 0.396649 0.531984 O\n0.532721 0.869698 0.794328 O\n0.474363 0.225413 0.576101 O\n0.854142 0.681382 0.429294 O\n0.078579 0.218161 0.752865 O\n0.804548 0.516812 0.038463 O\n0.419532 0.163903 0.871455 O\n0.389764 0.553643 0.898795 O\n0.796392 0.082859 0.476122 O\n0.735259 0.453704 0.765069 O\n0.991647 0.525663 0.633396 O\n0.173197 0.034968 0.563011 O\n0.225413 0.474363 0.076101 O\n0.718415 0.273560 0.173672 O\n0.523943 0.957910 0.319812 O\n0.516812 0.804548 0.538463 O\n0.218161 0.078579 0.252865 O\n0.054762 0.735964 0.261366 O\n0.869698 0.532721 0.294328 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Hf",
"Cl",
"O"
],
"chemical_system": "Cl-Hf-O",
"density": 2.8568651160677923,
"density_atomic": 0.06269270967516297,
"volume": 669.9343546900348,
"volume_molar": 9.605807104531323,
"formula_full": "Hf2 Cl8 O32",
"formula_reduced": "Hf(ClO4)4",
"formula_anonymous": "AB4C16",
"energy": -228.94878963000005,
"energy_per_atom": -5.451161657857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.96478963,
"band_gap": 4.9222,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001293,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.725000Z",
"spacegroup": 9
}
]
}