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{
"id": "mp-1228364",
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"structure_string": "Ba2 Mn4 Ru8 O22\n1.0\n5.216921 3.032967 0.000000\n-5.216921 3.032967 0.000000\n0.000000 0.012718 13.587104\nBa Mn Ru O\n2 4 8 22\ndirect\n0.332442 0.667558 0.750000 Ba\n0.667558 0.332442 0.250000 Ba\n0.334333 0.665667 0.250000 Mn\n0.665667 0.334333 0.750000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.006737 0.004695 0.851418 Ru\n0.993263 0.995305 0.148582 Ru\n0.004695 0.006737 0.351418 Ru\n0.995305 0.993263 0.648582 Ru\n0.286461 0.142274 0.747498 O\n0.857726 0.713539 0.752502 O\n0.855313 0.144687 0.750000 O\n0.713539 0.857726 0.252502 O\n0.142274 0.286461 0.247498 O\n0.144687 0.855313 0.250000 O\n0.324481 0.649738 0.414469 O\n0.675519 0.350262 0.585531 O\n0.649738 0.324481 0.914469 O\n0.350262 0.675519 0.085531 O\n0.666415 0.834217 0.921360 O\n0.178325 0.342392 0.919639 O\n0.178951 0.838647 0.920105 O\n0.333585 0.165783 0.078640 O\n0.821675 0.657608 0.080361 O\n0.821049 0.161353 0.079895 O\n0.342392 0.178325 0.419639 O\n0.834217 0.666415 0.421360 O\n0.838647 0.178951 0.420105 O\n0.657608 0.821675 0.580361 O\n0.165783 0.333585 0.578640 O\n0.161353 0.821049 0.579895 O\n",
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{
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{
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{
"id": "mp-756374",
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"structure_string": "Sr2 Pt6 O8\n1.0\n5.942169 0.000000 0.000000\n0.000000 5.942169 0.000000\n0.000000 0.000000 5.942169\nSr Pt O\n2 6 8\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.750000 Pt\n0.500000 0.000000 0.250000 Pt\n0.750000 0.500000 0.000000 Pt\n0.000000 0.750000 0.500000 Pt\n0.000000 0.250000 0.500000 Pt\n0.250000 0.500000 0.000000 Pt\n0.750000 0.750000 0.750000 O\n0.750000 0.250000 0.750000 O\n0.750000 0.750000 0.250000 O\n0.750000 0.250000 0.250000 O\n0.250000 0.750000 0.750000 O\n0.250000 0.750000 0.250000 O\n0.250000 0.250000 0.750000 O\n0.250000 0.250000 0.250000 O\n",
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"density": 11.663656875450496,
"density_atomic": 0.07625792515210635,
"volume": 209.8142582306812,
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"formula_full": "Sr2 Pt6 O8",
"formula_reduced": "SrPt3O4",
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{
"id": "mp-1225462",
"created_at": "2022-09-04T14:43:54.129042Z",
"structure_string": "Er2 Mn2 Fe2\n1.0\n-2.541399 2.564380 3.611473\n2.541399 -2.564380 3.611473\n2.541399 2.564380 -3.611473\nEr Mn Fe\n2 2 2\ndirect\n0.125826 0.875826 0.250000 Er\n0.874174 0.124174 0.750000 Er\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n",
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{
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"structure_string": "Ca6 Rh6 O18\n1.0\n0.000000 3.172572 0.000000\n-0.032109 0.000000 8.966241\n12.271449 0.000000 -3.097076\nCa Rh O\n6 6 18\ndirect\n0.750000 0.617014 0.669723 Ca\n0.250000 0.382986 0.330277 Ca\n0.750000 0.992381 0.649667 Ca\n0.250000 0.007619 0.350333 Ca\n0.250000 0.332871 0.052730 Ca\n0.750000 0.667129 0.947270 Ca\n0.750000 0.272054 0.543664 Rh\n0.250000 0.727946 0.456336 Rh\n0.250000 0.999859 0.892205 Rh\n0.750000 0.000141 0.107795 Rh\n0.750000 0.645422 0.193655 Rh\n0.250000 0.354578 0.806345 Rh\n0.750000 0.875815 0.819958 O\n0.250000 0.124185 0.180042 O\n0.250000 0.786420 0.618512 O\n0.750000 0.213580 0.381488 O\n0.250000 0.128188 0.547074 O\n0.750000 0.871812 0.452926 O\n0.250000 0.415913 0.552456 O\n0.750000 0.584087 0.447544 O\n0.750000 0.328102 0.706040 O\n0.250000 0.671898 0.293960 O\n0.250000 0.582135 0.810066 O\n0.750000 0.417865 0.189934 O\n0.250000 0.123065 0.782995 O\n0.750000 0.876935 0.217005 O\n0.750000 0.390855 0.913551 O\n0.250000 0.609145 0.086449 O\n0.750000 0.117034 0.986438 O\n0.250000 0.882966 0.013562 O\n",
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{
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"structure_string": "La1 Nd1 Al4\n1.0\n0.000000 4.050142 4.050142\n4.050142 0.000000 4.050142\n4.050142 4.050142 0.000000\nLa Nd Al\n1 1 4\ndirect\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Nd\n0.624912 0.624912 0.125264 Al\n0.624912 0.125264 0.624912 Al\n0.125264 0.624912 0.624912 Al\n0.624912 0.624912 0.624912 Al\n",
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{
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"structure_string": "Li1 Sb3\n1.0\n4.681021 0.000000 0.000000\n0.000000 4.681021 0.000000\n0.000000 0.000000 4.681021\nLi Sb\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n",
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{
"id": "mp-1352981",
"created_at": "2022-09-04T14:43:42.569523Z",
"structure_string": "Bi12 P4 O30\n1.0\n2.775668 7.394891 0.000000\n-2.775668 7.394891 0.000000\n0.000000 3.904997 16.852220\nBi P O\n12 4 30\ndirect\n0.461132 0.110375 0.381453 Bi\n0.122031 0.733865 0.917131 Bi\n0.217370 0.832077 0.596023 Bi\n0.707027 0.215896 0.745811 Bi\n0.367994 0.927157 0.761737 Bi\n0.072843 0.632006 0.238263 Bi\n0.889625 0.538868 0.618547 Bi\n0.167923 0.782630 0.403977 Bi\n0.795805 0.407090 0.913913 Bi\n0.784104 0.292973 0.254189 Bi\n0.592910 0.204195 0.086087 Bi\n0.266135 0.877969 0.082869 Bi\n0.467039 0.108384 0.905551 P\n0.891616 0.532961 0.094449 P\n0.778229 0.506360 0.425220 P\n0.493640 0.221771 0.574780 P\n0.466833 0.596651 0.837817 O\n0.183467 0.963572 0.294879 O\n0.351600 0.207902 0.648459 O\n0.631018 0.681163 0.495356 O\n0.318837 0.368982 0.504644 O\n0.938111 0.061889 0.000000 O\n0.971690 0.081934 0.834167 O\n0.055812 0.275919 0.150069 O\n0.302502 0.499981 0.335417 O\n0.053858 0.236773 0.444113 O\n0.763227 0.946142 0.555887 O\n0.007150 0.178265 0.664933 O\n0.387009 0.196477 0.256249 O\n0.625762 0.469304 0.403531 O\n0.803523 0.612991 0.743751 O\n0.530696 0.374238 0.596469 O\n0.821735 0.992850 0.335067 O\n0.403349 0.533167 0.162183 O\n0.036428 0.816533 0.705121 O\n0.918066 0.028310 0.165833 O\n0.890802 0.484344 0.014397 O\n0.451956 0.548044 0.000000 O\n0.381286 0.980507 0.911689 O\n0.619618 0.742830 0.136196 O\n0.019493 0.618714 0.088311 O\n0.515656 0.109198 0.985603 O\n0.792098 0.648400 0.351541 O\n0.257170 0.380382 0.863804 O\n0.724081 0.944188 0.849931 O\n0.500019 0.697498 0.664583 O\n",
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{
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"structure_string": "Tl4 Bi1\n1.0\n14.929033 -1.749123 0.000000\n14.929033 1.749123 0.000000\n14.724101 0.000000 3.022630\nTl Bi\n4 1\ndirect\n0.600235 0.600235 0.600235 Tl\n0.200234 0.200234 0.200234 Tl\n0.799766 0.799766 0.799766 Tl\n0.399765 0.399765 0.399765 Tl\n0.000000 0.000000 0.000000 Bi\n",
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{
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"Zr",
"Al",
"Ni"
],
"chemical_system": "Al-Ni-Zr",
"density": 6.078613595415846,
"density_atomic": 0.06207996554349185,
"volume": 144.97430726978737,
"volume_molar": 9.700618721801675,
"formula_full": "Zr3 Al3 Ni3",
"formula_reduced": "ZrAlNi",
"formula_anonymous": "ABC",
"energy": -60.02270364,
"energy_per_atom": -6.669189293333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.02270364,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.980000Z",
"spacegroup": 189
},
{
"id": "mp-1028418",
"created_at": "2022-09-04T14:43:50.754232Z",
"structure_string": "Sr1 Mg14 Co1\n1.0\n6.538784 0.148702 0.000000\n-3.140612 5.439699 0.000000\n0.000000 0.000000 10.322856\nSr Mg Co\n1 14 1\ndirect\n0.131574 0.815787 0.125000 Sr\n0.160509 0.330254 0.625000 Mg\n0.170327 0.835163 0.625000 Mg\n0.623913 0.325174 0.125000 Mg\n0.662577 0.325577 0.625000 Mg\n0.623913 0.798739 0.125000 Mg\n0.662577 0.837000 0.625000 Mg\n0.341397 0.179701 0.377804 Mg\n0.341397 0.179701 0.872196 Mg\n0.341397 0.661697 0.377804 Mg\n0.341397 0.661697 0.872196 Mg\n0.866799 0.183400 0.344107 Mg\n0.866799 0.183400 0.905893 Mg\n0.828819 0.664410 0.393517 Mg\n0.828819 0.664410 0.856483 Mg\n0.207785 0.353892 0.125000 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Co"
],
"chemical_system": "Co-Mg-Sr",
"density": 2.1731190846319235,
"density_atomic": 0.04301135740393249,
"volume": 371.9947698869214,
"volume_molar": 14.001280414017813,
"formula_full": "Sr1 Mg14 Co1",
"formula_reduced": "SrMg14Co",
"formula_anonymous": "ABC14",
"energy": -29.537141,
"energy_per_atom": -1.8460713125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.537141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0102273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.960000Z",
"spacegroup": 38
}
]
}