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{
"id": "mp-5156",
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{
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"density": 4.345998438280355,
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"formula_full": "Y3 Al7 Cu2",
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{
"id": "mp-1183702",
"created_at": "2022-09-04T14:48:20.014803Z",
"structure_string": "Cr2 Cl2\n1.0\n2.055440 -3.560126 0.000000\n2.055440 3.560126 0.000000\n0.000000 0.000000 6.930989\nCr Cl\n2 2\ndirect\n0.666667 0.333333 0.870685 Cr\n0.333333 0.666667 0.370685 Cr\n0.666667 0.333333 0.504315 Cl\n0.333333 0.666667 0.004315 Cl\n",
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{
"id": "mp-758669",
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"formula_full": "Li2 V4 C8 O24",
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{
"id": "mp-20161",
"created_at": "2022-09-04T14:48:20.022971Z",
"structure_string": "Na8 Co4 Ge4 O16\n1.0\n-0.000102 6.256395 0.000044\n-5.462631 -0.000036 6.475428\n5.462545 0.000061 6.475369\nNa Co Ge O\n8 4 4 16\ndirect\n0.334485 0.869998 0.379095 Na\n0.334485 0.369997 0.879096 Na\n0.334492 0.120903 0.629996 Na\n0.334492 0.620902 0.129996 Na\n0.665511 0.370008 0.379093 Na\n0.665511 0.870008 0.879094 Na\n0.665506 0.120903 0.130001 Na\n0.665507 0.620904 0.630001 Na\n0.148225 0.998407 0.001582 Co\n0.851772 0.498417 0.001574 Co\n0.148228 0.498411 0.501580 Co\n0.851772 0.998418 0.501575 Co\n0.848010 0.750174 0.249831 Ge\n0.848014 0.250175 0.749829 Ge\n0.151988 0.750176 0.749825 Ge\n0.151991 0.250176 0.249826 Ge\n0.126978 0.912437 0.587555 O\n0.126981 0.412439 0.087555 O\n0.873027 0.912437 0.087557 O\n0.873023 0.412437 0.587557 O\n0.103864 0.179581 0.820431 O\n0.103870 0.679577 0.320433 O\n0.896132 0.179584 0.320429 O\n0.896132 0.679586 0.820429 O\n0.699258 0.094954 0.676486 O\n0.699256 0.594956 0.176486 O\n0.300745 0.094953 0.176488 O\n0.300743 0.594951 0.676488 O\n0.300759 0.323532 0.405026 O\n0.300759 0.823533 0.905028 O\n0.699242 0.823534 0.405027 O\n0.699242 0.323533 0.905030 O\n",
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"volume": 442.60784024132863,
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"formula_full": "Na8 Co4 Ge4 O16",
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{
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"created_at": "2022-09-04T14:48:20.026934Z",
"structure_string": "Er2 Fe17 C2\n1.0\n4.265156 4.833981 0.000000\n-4.265156 4.833981 0.000000\n0.000000 0.978186 6.411279\nEr Fe C\n2 17 2\ndirect\n0.344143 0.344143 0.336693 Er\n0.655857 0.655857 0.663307 Er\n0.096086 0.096086 0.096561 Fe\n0.903914 0.903914 0.903439 Fe\n0.707909 0.292091 0.000000 Fe\n0.286015 0.999959 0.714685 Fe\n0.000041 0.713985 0.285315 Fe\n0.713985 0.000041 0.285315 Fe\n0.999959 0.286015 0.714685 Fe\n0.292091 0.707909 0.000000 Fe\n0.655488 0.655488 0.149033 Fe\n0.654850 0.149175 0.657369 Fe\n0.149174 0.654850 0.657369 Fe\n0.344512 0.344512 0.850967 Fe\n0.345150 0.850826 0.342631 Fe\n0.850826 0.345150 0.342631 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
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{
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{
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"structure_string": "Li4 Al4 Cr4 O16\n1.0\n2.881779 0.000000 0.000000\n0.000000 9.299383 0.000000\n0.000000 0.000000 10.214756\nLi Al Cr O\n4 4 4 16\ndirect\n0.250000 0.100201 0.618594 Li\n0.750000 0.399799 0.118594 Li\n0.250000 0.600201 0.881406 Li\n0.750000 0.899799 0.381406 Li\n0.250000 0.008186 0.123899 Al\n0.750000 0.491814 0.623899 Al\n0.250000 0.508186 0.376101 Al\n0.750000 0.991814 0.876101 Al\n0.750000 0.230166 0.342331 Cr\n0.250000 0.269834 0.842331 Cr\n0.750000 0.730166 0.157669 Cr\n0.250000 0.769834 0.657669 Cr\n0.250000 0.101294 0.957961 O\n0.250000 0.137646 0.429432 O\n0.750000 0.106194 0.199215 O\n0.750000 0.147137 0.753624 O\n0.250000 0.352863 0.253624 O\n0.250000 0.393806 0.699215 O\n0.750000 0.362354 0.929432 O\n0.750000 0.398706 0.457961 O\n0.250000 0.601294 0.542039 O\n0.250000 0.637646 0.070568 O\n0.750000 0.606194 0.300785 O\n0.750000 0.647137 0.746376 O\n0.250000 0.852863 0.246376 O\n0.250000 0.893806 0.800785 O\n0.750000 0.862354 0.570568 O\n0.750000 0.898706 0.042039 O\n",
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"formula_full": "Li4 Al4 Cr4 O16",
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{
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{
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"created_at": "2022-09-04T14:48:20.161368Z",
"structure_string": "Ba1 Cu8 P4\n1.0\n-5.100883 5.100883 1.932533\n5.100883 -5.100883 1.932533\n5.100883 5.100883 -1.932533\nBa Cu P\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.770965 0.338605 0.109570 Cu\n0.338605 0.229035 0.567640 Cu\n0.013642 0.365630 0.379272 Cu\n0.986358 0.634370 0.620728 Cu\n0.634370 0.013642 0.648013 Cu\n0.661395 0.770965 0.432360 Cu\n0.365630 0.986358 0.351987 Cu\n0.229035 0.661395 0.890430 Cu\n0.575151 0.233644 0.808795 P\n0.424849 0.766356 0.191205 P\n0.766356 0.575151 0.341507 P\n0.233644 0.424849 0.658493 P\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"P"
],
"chemical_system": "Ba-Cu-P",
"density": 6.353761461457205,
"density_atomic": 0.06463469711663429,
"volume": 201.13036155397006,
"volume_molar": 9.317194987597691,
"formula_full": "Ba1 Cu8 P4",
"formula_reduced": "Ba(Cu2P)4",
"formula_anonymous": "AB4C8",
"energy": -60.08344969,
"energy_per_atom": -4.621803822307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.08344969,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023462,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:44.798000Z",
"spacegroup": 87
},
{
"id": "mp-631314",
"created_at": "2022-09-04T14:48:20.442762Z",
"structure_string": "K1 Ta1 Pt1\n1.0\n0.000000 3.238325 3.238325\n3.238325 0.000000 3.238325\n3.238325 3.238325 0.000000\nK Ta Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Ta\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 3,
"nelements": 3,
"elements": [
"K",
"Ta",
"Pt"
],
"chemical_system": "K-Pt-Ta",
"density": 10.149440728637193,
"density_atomic": 0.04417026056085759,
"volume": 67.91900165195116,
"volume_molar": 13.633926274224082,
"formula_full": "K1 Ta1 Pt1",
"formula_reduced": "KTaPt",
"formula_anonymous": "ABC",
"energy": -15.57022329,
"energy_per_atom": -5.19007443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.57022329,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0392041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.951000Z",
"spacegroup": 216
}
]
}