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{
"id": "mp-1521244",
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{
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{
"id": "mp-1519390",
"created_at": "2022-09-04T14:48:09.329529Z",
"structure_string": "Ca1 La1 Fe1 Bi1 O6\n1.0\n0.000000 5.756215 0.000000\n2.878108 -2.878108 4.283936\n5.756215 -0.000000 -0.000000\nCa La Fe Bi O\n1 1 1 1 6\ndirect\n0.250000 0.500000 0.250000 Ca\n0.500000 -0.000000 0.500000 La\n0.000000 -0.000000 0.000000 Fe\n0.750000 0.500000 0.750000 Bi\n0.765502 0.531005 0.234498 O\n0.234498 0.468995 0.765502 O\n0.864117 0.991388 0.691838 O\n0.127272 0.991388 0.316774 O\n0.316774 0.008612 0.864117 O\n0.691838 0.008612 0.127272 O\n",
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"formula_full": "Ca1 La1 Fe1 Bi1 O6",
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{
"id": "mp-1100629",
"created_at": "2022-09-04T14:48:09.026053Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.427184 2.635154 0.000000\n-1.427184 2.635154 0.000000\n0.000000 0.180028 39.158698\nLi Mn Co O\n9 2 5 16\ndirect\n0.690838 0.690838 0.063723 Li\n0.059293 0.059293 0.186392 Li\n0.439832 0.439832 0.313994 Li\n0.821125 0.821125 0.438981 Li\n0.179200 0.179200 0.561661 Li\n0.560687 0.560687 0.687408 Li\n0.938019 0.938019 0.811860 Li\n0.310107 0.310107 0.936026 Li\n0.499192 0.499192 0.499948 Li\n0.000468 0.000468 0.000088 Mn\n0.750931 0.750931 0.249666 Mn\n0.374926 0.374926 0.125004 Co\n0.126309 0.126309 0.374986 Co\n0.873830 0.873830 0.625625 Co\n0.247798 0.247798 0.750008 Co\n0.624183 0.624183 0.874463 Co\n0.368608 0.368608 0.029783 O\n0.738115 0.738115 0.152660 O\n0.116120 0.116120 0.278618 O\n0.465711 0.465711 0.402106 O\n0.846107 0.846107 0.531791 O\n0.213705 0.213705 0.655005 O\n0.612684 0.612684 0.778044 O\n0.987628 0.987628 0.902437 O\n0.011447 0.011447 0.097254 O\n0.382781 0.382781 0.220008 O\n0.783405 0.783405 0.345984 O\n0.154944 0.154944 0.468308 O\n0.540346 0.540346 0.598031 O\n0.886956 0.886956 0.722694 O\n0.262416 0.262416 0.846767 O\n0.632288 0.632288 0.970677 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 8
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{
"id": "mp-1174420",
"created_at": "2022-09-04T14:48:09.055957Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n1.446610 4.899637 0.000000\n-1.446610 4.899637 0.000000\n0.000000 1.653574 10.154419\nLi Mn Co O\n5 2 1 8\ndirect\n0.247053 0.247053 0.129513 Li\n0.747304 0.747304 0.393161 Li\n0.261697 0.261697 0.618276 Li\n0.752584 0.752584 0.861150 Li\n0.996870 0.996870 0.500687 Li\n0.997980 0.997980 0.999103 Mn\n0.495078 0.495078 0.258986 Mn\n0.511603 0.511603 0.722531 Co\n0.383818 0.383818 0.954407 O\n0.890427 0.890427 0.184600 O\n0.383275 0.383275 0.416354 O\n0.882747 0.882747 0.693960 O\n0.109981 0.109981 0.300379 O\n0.627244 0.627244 0.570340 O\n0.106498 0.106498 0.831561 O\n0.605842 0.605842 0.064992 O\n",
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"formula_full": "Li5 Mn2 Co1 O8",
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{
"id": "mp-758657",
"created_at": "2022-09-04T14:48:09.069123Z",
"structure_string": "Li4 Mn2 F12\n1.0\n6.277719 2.640036 0.000000\n-6.277719 2.640036 0.000000\n0.000000 1.058224 7.681107\nLi Mn F\n4 2 12\ndirect\n0.266878 0.714327 0.552506 Li\n0.285673 0.733122 0.947494 Li\n0.714327 0.266878 0.052506 Li\n0.733122 0.285673 0.447494 Li\n0.129080 0.870920 0.250000 Mn\n0.870920 0.129080 0.750000 Mn\n0.251935 0.182094 0.313947 F\n0.019453 0.539810 0.178245 F\n0.963118 0.672205 0.471549 F\n0.327795 0.036882 0.028451 F\n0.460190 0.980547 0.321755 F\n0.817906 0.748065 0.186053 F\n0.182094 0.251935 0.813947 F\n0.539810 0.019453 0.678245 F\n0.672205 0.963118 0.971549 F\n0.036882 0.327795 0.528451 F\n0.980547 0.460190 0.821755 F\n0.748065 0.817906 0.686053 F\n",
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{
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"structure_string": "Tb1 Y1 Ni4 B4 C2\n1.0\n3.539436 0.000000 0.000000\n0.000000 3.539436 0.000000\n0.000000 0.000000 10.455410\nTb Y Ni B C\n1 1 4 4 2\ndirect\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.249983 Ni\n0.500000 0.000000 0.750017 Ni\n0.500000 0.000000 0.249983 Ni\n0.000000 0.500000 0.750017 Ni\n0.500000 0.500000 0.357497 B\n0.000000 0.000000 0.857481 B\n0.000000 0.000000 0.142519 B\n0.500000 0.500000 0.642503 B\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n",
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{
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"structure_string": "Sr2 Cu2 O4\n1.0\n1.822219 -8.127319 0.000000\n1.822219 8.127319 0.000000\n0.000000 0.000000 3.974263\nSr Cu O\n2 2 4\ndirect\n0.667410 0.332590 0.250000 Sr\n0.332590 0.667410 0.750000 Sr\n0.062165 0.937835 0.750000 Cu\n0.937835 0.062165 0.250000 Cu\n0.820381 0.179619 0.250000 O\n0.179619 0.820381 0.750000 O\n0.944842 0.055158 0.750000 O\n0.055158 0.944842 0.250000 O\n",
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{
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"structure_string": "K4 Be4 Ni2 O12 F16\n1.0\n-0.089726 0.002583 6.514760\n7.797885 -0.005371 -2.516205\n-0.007510 11.145764 0.002596\nK Be Ni O F\n4 4 2 12 16\ndirect\n0.367053 0.617955 0.151426 K\n0.632626 0.882072 0.651433 K\n0.632939 0.382075 0.848564 K\n0.367354 0.117964 0.348546 K\n0.252529 0.578915 0.848266 Be\n0.748106 0.921153 0.348094 Be\n0.747551 0.421156 0.151719 Be\n0.251963 0.078926 0.651905 Be\n0.999946 0.500012 0.500077 Ni\n0.000040 0.000058 0.999973 Ni\n0.015796 0.325029 0.403280 O\n0.984232 0.174966 0.903747 O\n0.984190 0.674676 0.596551 O\n0.015744 0.825030 0.096265 O\n0.097225 0.642336 0.371575 O\n0.902731 0.857828 0.871127 O\n0.902525 0.357387 0.628636 O\n0.097241 0.142274 0.128844 O\n0.230143 0.460751 0.583149 O\n0.770046 0.039113 0.083157 O\n0.770277 0.539244 0.416952 O\n0.229985 0.960944 0.916791 O\n0.436774 0.591882 0.758428 F\n0.563466 0.908176 0.258393 F\n0.563194 0.408157 0.241587 F\n0.436462 0.091825 0.741592 F\n0.029635 0.565763 0.786546 F\n0.970277 0.933899 0.286545 F\n0.970329 0.434285 0.213441 F\n0.029683 0.066119 0.713415 F\n0.330918 0.738248 0.936308 F\n0.668815 0.761780 0.436155 F\n0.669030 0.261782 0.063686 F\n0.331181 0.238227 0.563855 F\n0.231743 0.421192 0.937145 F\n0.768814 0.078981 0.437248 F\n0.768257 0.578838 0.062844 F\n0.231179 0.920984 0.562733 F\n",
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{
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"structure_string": "Sr6 Co2 N6\n1.0\n7.591787 -0.002088 0.000000\n-3.797702 6.575198 0.000000\n0.000000 0.000000 5.277654\nSr Co N\n6 2 6\ndirect\n0.916274 0.638012 0.250000 Sr\n0.721906 0.083853 0.250000 Sr\n0.361897 0.278284 0.250000 Sr\n0.083726 0.361988 0.750000 Sr\n0.278094 0.916147 0.750000 Sr\n0.638103 0.721716 0.750000 Sr\n0.666685 0.333352 0.750000 Co\n0.333315 0.666648 0.250000 Co\n0.885686 0.576750 0.750000 N\n0.691059 0.114186 0.750000 N\n0.423234 0.309066 0.750000 N\n0.114314 0.423250 0.250000 N\n0.308941 0.885814 0.250000 N\n0.576766 0.690934 0.250000 N\n",
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{
"id": "mp-22812",
"created_at": "2022-09-04T14:48:09.182006Z",
"structure_string": "In8 Ir4\n1.0\n0.000000 4.957755 9.070551\n2.739628 0.000000 9.070551\n2.739628 4.957755 0.000000\nIn Ir\n8 4\ndirect\n0.592954 0.907046 0.592954 In\n0.907046 0.592954 0.907046 In\n0.914507 0.914507 0.085493 In\n0.342954 0.657046 0.342954 In\n0.085493 0.085493 0.914507 In\n0.164507 0.164507 0.335493 In\n0.657046 0.342954 0.657046 In\n0.335493 0.335493 0.164507 In\n0.620160 0.620160 0.879840 Ir\n0.370160 0.370160 0.629840 Ir\n0.879840 0.879840 0.620160 Ir\n0.629840 0.629840 0.370160 Ir\n",
"nsites": 12,
"nelements": 2,
"elements": [
"In",
"Ir"
],
"chemical_system": "In-Ir",
"density": 11.371818201688649,
"density_atomic": 0.048701341413737914,
"volume": 246.39978390030507,
"volume_molar": 12.365451515676826,
"formula_full": "In8 Ir4",
"formula_reduced": "In2Ir",
"formula_anonymous": "AB2",
"energy": -59.30889347,
"energy_per_atom": -4.9424077891666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.30889347,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001782,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:39.811000Z",
"spacegroup": 70
},
{
"id": "mp-721624",
"created_at": "2022-09-04T14:48:09.261424Z",
"structure_string": "Ca20 P12 H4 O52\n1.0\n6.935924 0.000000 0.000000\n0.000000 9.502809 0.000000\n0.000000 9.493839 16.450223\nCa P H O\n20 12 4 52\ndirect\n0.500330 0.833897 0.920201 Ca\n0.000330 0.166103 0.579799 Ca\n0.499670 0.166103 0.079799 Ca\n0.999670 0.833897 0.420201 Ca\n0.998092 0.832815 0.912964 Ca\n0.498092 0.167185 0.587036 Ca\n0.001908 0.167185 0.087036 Ca\n0.501908 0.832815 0.412964 Ca\n0.753486 0.246879 0.253212 Ca\n0.253486 0.753121 0.246788 Ca\n0.246514 0.753121 0.746788 Ca\n0.746514 0.246879 0.753212 Ca\n0.243600 0.252948 0.876579 Ca\n0.743600 0.747052 0.623421 Ca\n0.756400 0.747052 0.123421 Ca\n0.256400 0.252948 0.376579 Ca\n0.256512 0.493611 0.126636 Ca\n0.756512 0.506389 0.373364 Ca\n0.743488 0.506389 0.873364 Ca\n0.243488 0.493611 0.626636 Ca\n0.754874 0.469756 0.065985 P\n0.254874 0.530244 0.434015 P\n0.245126 0.530244 0.934015 P\n0.745126 0.469756 0.565985 P\n0.755470 0.898132 0.235047 P\n0.255470 0.101868 0.264953 P\n0.244530 0.101868 0.764953 P\n0.744530 0.898132 0.735047 P\n0.251542 0.868398 0.050853 P\n0.751542 0.131602 0.449147 P\n0.748458 0.131602 0.949147 P\n0.248458 0.868398 0.550853 P\n0.942730 0.500129 0.249946 H\n0.442730 0.499871 0.250054 H\n0.057270 0.499871 0.750054 H\n0.557270 0.500129 0.749946 H\n0.760023 0.656594 0.007843 O\n0.260023 0.343406 0.492157 O\n0.239977 0.343406 0.992157 O\n0.739977 0.656594 0.507843 O\n0.260041 0.171941 0.171514 O\n0.760041 0.828059 0.328486 O\n0.739959 0.828059 0.828486 O\n0.239959 0.171941 0.671514 O\n0.745744 0.015060 0.914043 O\n0.245744 0.984940 0.585957 O\n0.254256 0.984940 0.085957 O\n0.754256 0.015060 0.414043 O\n0.736642 0.378295 0.017118 O\n0.236642 0.621705 0.482882 O\n0.263358 0.621705 0.982882 O\n0.763358 0.378295 0.517118 O\n0.742587 0.087676 0.188828 O\n0.242587 0.912324 0.311172 O\n0.257413 0.912324 0.811172 O\n0.757413 0.087676 0.688828 O\n0.232311 0.965475 0.956291 O\n0.732311 0.034525 0.543709 O\n0.767689 0.034525 0.043709 O\n0.267689 0.965475 0.456291 O\n0.581887 0.421498 0.125528 O\n0.081887 0.578502 0.374472 O\n0.418113 0.578502 0.874472 O\n0.918113 0.421498 0.625528 O\n0.579044 0.832451 0.209645 O\n0.079044 0.167549 0.290355 O\n0.420956 0.167549 0.790355 O\n0.920956 0.832451 0.709645 O\n0.081242 0.746608 0.086826 O\n0.581242 0.253392 0.413174 O\n0.918758 0.253392 0.913174 O\n0.418758 0.746608 0.586826 O\n0.941626 0.406875 0.117791 O\n0.441626 0.593125 0.382209 O\n0.058374 0.593125 0.882209 O\n0.558374 0.406875 0.617791 O\n0.939709 0.852148 0.204916 O\n0.439709 0.147852 0.295084 O\n0.060291 0.147852 0.795084 O\n0.560291 0.852148 0.704916 O\n0.440435 0.767269 0.071020 O\n0.940435 0.232731 0.428980 O\n0.559565 0.232731 0.928980 O\n0.059565 0.767269 0.571020 O\n0.801033 0.500884 0.249750 O\n0.301033 0.499116 0.250250 O\n0.198967 0.499116 0.750250 O\n0.698967 0.500884 0.749750 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Ca",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-O-P",
"density": 3.0771880001399565,
"density_atomic": 0.08116233938525896,
"volume": 1084.2467167226937,
"volume_molar": 7.419870848490804,
"formula_full": "Ca20 P12 H4 O52",
"formula_reduced": "Ca5P3HO13",
"formula_anonymous": "AB3C5D13",
"energy": -659.5603209000001,
"energy_per_atom": -7.49500364659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -623.8363209,
"band_gap": 5.145700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010578,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.063000Z",
"spacegroup": 14
}
]
}