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{
"id": "mp-998917",
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{
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{
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"structure_string": "Al3 Tc1\n1.0\n-1.916543 1.916543 4.038710\n1.916543 -1.916543 4.038710\n1.916543 1.916543 -4.038710\nAl Tc\n3 1\ndirect\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Tc\n",
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{
"id": "mp-1080300",
"created_at": "2022-09-04T14:39:05.827877Z",
"structure_string": "Ce4 Se8\n1.0\n7.058078 0.000000 0.000000\n0.000000 7.058078 0.000000\n0.000000 0.000000 7.058078\nCe Se\n4 8\ndirect\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.168497 0.831503 0.331503 Se\n0.831503 0.331503 0.168497 Se\n0.331503 0.168497 0.831503 Se\n0.668497 0.668497 0.668497 Se\n0.831503 0.168497 0.668497 Se\n0.168497 0.668497 0.831503 Se\n0.668497 0.831503 0.168497 Se\n0.331503 0.331503 0.331503 Se\n",
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"formula_full": "Ce4 Se8",
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{
"id": "mp-999539",
"created_at": "2022-09-04T14:48:31.026842Z",
"structure_string": "Mn4 O4\n1.0\n-1.733344 -3.003434 -0.000003\n-5.111075 2.952070 -0.000013\n-0.000013 0.000002 -5.454520\nMn O\n4 4\ndirect\n0.499904 0.829600 0.498417 Mn\n0.500095 0.170395 0.998430 Mn\n0.999782 0.329531 0.498371 Mn\n0.000219 0.670479 0.998363 Mn\n0.000054 0.334426 0.115148 O\n0.500086 0.834389 0.115200 O\n0.499915 0.165608 0.615203 O\n0.999947 0.665573 0.615147 O\n",
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"formula_full": "Mn4 O4",
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"updated_at": "2021-11-28T01:40:02.590000Z",
"spacegroup": 186
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{
"id": "mp-505780",
"created_at": "2022-09-04T14:39:05.796975Z",
"structure_string": "Ge14 Ir6\n1.0\n-4.398879 4.398879 4.398879\n4.398879 -4.398879 4.398879\n4.398879 4.398879 -4.398879\nGe Ir\n14 6\ndirect\n0.750000 0.250000 0.500000 Ge\n0.500000 0.250000 0.750000 Ge\n0.500000 0.750000 0.250000 Ge\n0.250000 0.500000 0.750000 Ge\n0.750000 0.500000 0.250000 Ge\n0.250000 0.750000 0.500000 Ge\n0.334635 0.334635 0.334635 Ge\n0.000000 0.000000 0.334635 Ge\n0.334635 0.000000 0.000000 Ge\n0.000000 0.334635 0.000000 Ge\n0.665365 0.000000 0.000000 Ge\n0.000000 0.665365 0.000000 Ge\n0.000000 0.000000 0.665365 Ge\n0.665365 0.665365 0.665365 Ge\n0.339748 0.339748 0.000000 Ir\n0.000000 0.339748 0.339748 Ir\n0.000000 0.660252 0.660252 Ir\n0.660252 0.000000 0.660252 Ir\n0.339748 0.000000 0.339748 Ir\n0.660252 0.660252 0.000000 Ir\n",
"nsites": 20,
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"elements": [
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"density": 10.584618864553867,
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"formula_full": "Ge14 Ir6",
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{
"id": "mp-1074347",
"created_at": "2022-09-04T14:39:05.765410Z",
"structure_string": "Mg16 Si12\n1.0\n6.825505 0.000000 0.000000\n-2.163278 6.964237 0.000000\n-1.078979 -0.647881 11.457124\nMg Si\n16 12\ndirect\n0.634164 0.875949 0.945166 Mg\n0.695424 0.485736 0.871764 Mg\n0.134868 0.872958 0.462783 Mg\n0.117634 0.581796 0.256005 Mg\n0.164542 0.867635 0.862849 Mg\n0.026909 0.231112 0.895592 Mg\n0.550882 0.848577 0.399384 Mg\n0.345541 0.267852 0.355709 Mg\n0.411268 0.806861 0.664442 Mg\n0.304121 0.233579 0.686988 Mg\n0.913344 0.936180 0.223697 Mg\n0.762463 0.251014 0.314254 Mg\n0.971891 0.479753 0.665407 Mg\n0.868148 0.910756 0.660584 Mg\n0.615448 0.510333 0.139882 Mg\n0.384968 0.958148 0.156271 Mg\n0.629640 0.173881 0.546917 Si\n0.247095 0.524902 0.494504 Si\n0.425015 0.195261 0.979305 Si\n0.962260 0.718435 0.043946 Si\n0.317661 0.553104 0.831054 Si\n0.658066 0.146704 0.760494 Si\n0.774676 0.614627 0.364110 Si\n0.197617 0.279509 0.125015 Si\n0.618712 0.541184 0.546966 Si\n0.001807 0.190896 0.494196 Si\n0.256170 0.596843 0.032003 Si\n0.790622 0.203254 0.084843 Si\n",
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"volume": 544.6079099317697,
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"formula_full": "Mg16 Si12",
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{
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"created_at": "2022-09-04T14:48:24.975850Z",
"structure_string": "Cr2 Br6\n1.0\n7.077419 -3.223032 0.000000\n7.077419 3.223032 0.000000\n5.609662 0.000000 5.386046\nCr Br\n2 6\ndirect\n0.666572 0.666572 0.666572 Cr\n0.333428 0.333428 0.333428 Cr\n0.930112 0.571297 0.288234 Br\n0.571297 0.288234 0.930112 Br\n0.288234 0.930112 0.571297 Br\n0.428703 0.711766 0.069888 Br\n0.711766 0.069888 0.428703 Br\n0.069888 0.428703 0.711766 Br\n",
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{
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"structure_string": "Ce3 Se6\n1.0\n4.057141 -7.027174 0.000000\n4.057141 7.027174 0.000000\n0.000000 0.000000 8.436862\nCe Se\n3 6\ndirect\n0.455092 0.000000 0.833333 Ce\n0.544908 0.544908 0.500000 Ce\n0.000000 0.455092 0.166667 Ce\n0.107291 0.713131 0.926331 Se\n0.605840 0.892709 0.592997 Se\n0.286869 0.394160 0.259664 Se\n0.892709 0.605840 0.407003 Se\n0.713131 0.107291 0.073669 Se\n0.394160 0.286869 0.740336 Se\n",
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{
"id": "mp-1190026",
"created_at": "2022-09-04T14:48:25.308342Z",
"structure_string": "Er12 Ru8\n1.0\n-4.751327 -4.751327 4.751327\n-4.751327 4.751327 -4.751327\n4.751327 -4.751327 -4.751327\nEr Ru\n12 8\ndirect\n0.375000 0.750000 0.625000 Er\n0.125000 0.250000 0.875000 Er\n0.750000 0.625000 0.375000 Er\n0.250000 0.875000 0.125000 Er\n0.625000 0.375000 0.750000 Er\n0.875000 0.125000 0.250000 Er\n0.875000 0.750000 0.125000 Er\n0.625000 0.250000 0.375000 Er\n0.750000 0.125000 0.875000 Er\n0.250000 0.375000 0.625000 Er\n0.125000 0.875000 0.750000 Er\n0.375000 0.625000 0.250000 Er\n0.238413 0.000000 0.500000 Ru\n0.000000 0.500000 0.238413 Ru\n0.500000 0.238413 0.000000 Ru\n0.261587 0.261587 0.261587 Ru\n0.000000 0.500000 0.738413 Ru\n0.738413 0.000000 0.500000 Ru\n0.500000 0.738413 0.000000 Ru\n0.761587 0.761587 0.761587 Ru\n",
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{
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"created_at": "2022-09-04T14:39:05.765076Z",
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"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3320509214268528,
"density_atomic": 0.04117216832233131,
"volume": 2428.825200973473,
"volume_molar": 14.626727241697543,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -328.91416191,
"energy_per_atom": -3.2891416191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.76416191,
"band_gap": 0.6422000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.007000Z",
"spacegroup": 1
},
{
"id": "mp-1215997",
"created_at": "2022-09-04T14:39:05.807986Z",
"structure_string": "Y1 In1\n1.0\n2.494358 2.494358 0.000000\n-2.494358 2.494358 0.000000\n0.000000 0.000000 4.278977\nY In\n1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 In\n",
"nsites": 2,
"nelements": 2,
"elements": [
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],
"chemical_system": "In-Y",
"density": 6.353359849133586,
"density_atomic": 0.03756146108925091,
"volume": 53.24606503585524,
"volume_molar": 16.032764928101734,
"formula_full": "Y1 In1",
"formula_reduced": "YIn",
"formula_anonymous": "AB",
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"energy_above_hull": null,
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"total_magnetization": 0.0046143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.379000Z",
"spacegroup": 123
}
]
}