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{
"id": "mp-1044491",
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{
"id": "mp-1173192",
"created_at": "2022-09-04T14:44:05.413816Z",
"structure_string": "Sr2 Al14 Tl10 Si10 O48\n1.0\n12.778854 0.184226 0.037878\n0.186264 12.449244 0.018457\n0.037490 0.020591 12.555942\nSr Al Tl Si O\n2 14 10 10 48\ndirect\n0.219361 0.206139 0.790312 Sr\n0.411294 0.449274 0.005383 Sr\n0.013199 0.634846 0.191719 Al\n0.005639 0.831888 0.376708 Al\n0.021023 0.637645 0.814191 Al\n0.377348 0.185633 0.006681 Al\n0.377177 0.994128 0.816239 Al\n0.379282 0.811048 0.010013 Al\n0.620269 0.012218 0.195061 Al\n0.615058 0.210251 0.000924 Al\n0.621303 0.016823 0.815355 Al\n0.632836 0.833943 0.010327 Al\n0.821884 0.022256 0.374225 Al\n0.826726 0.017890 0.628016 Al\n0.826440 0.379723 0.007859 Al\n0.838382 0.640279 0.004718 Al\n0.273698 0.250188 0.268132 Tl\n0.610034 0.587823 0.044981 Tl\n0.580901 0.057651 0.560157 Tl\n0.655586 0.253156 0.261933 Tl\n0.144057 0.873541 0.869709 Tl\n0.130677 0.860632 0.153284 Tl\n0.864169 0.130513 0.132795 Tl\n0.825719 0.143442 0.862410 Tl\n0.860076 0.865393 0.146041 Tl\n0.854861 0.866171 0.863484 Tl\n0.013388 0.200634 0.380493 Si\n0.007131 0.380513 0.192544 Si\n0.006914 0.200128 0.625634 Si\n0.003670 0.380587 0.817785 Si\n0.011014 0.829151 0.627048 Si\n0.187508 0.010530 0.623315 Si\n0.195233 0.629307 0.999709 Si\n0.191098 0.015779 0.380383 Si\n0.173590 0.372653 0.003906 Si\n0.375083 0.001343 0.194217 Si\n0.024312 0.298657 0.294900 O\n0.026835 0.293680 0.717320 O\n0.011439 0.787226 0.507192 O\n0.022563 0.499996 0.777906 O\n0.028860 0.734206 0.713531 O\n0.117942 0.126377 0.641211 O\n0.122730 0.645707 0.102939 O\n0.129263 0.135443 0.366755 O\n0.115039 0.353045 0.116224 O\n0.139652 0.660718 0.887614 O\n0.115780 0.908639 0.645056 O\n0.108083 0.341851 0.896351 O\n0.113472 0.921718 0.356079 O\n0.237277 0.012808 0.503032 O\n0.223807 0.493343 0.993352 O\n0.309099 0.683923 0.012290 O\n0.274853 0.023105 0.715703 O\n0.289076 0.020207 0.296184 O\n0.279465 0.296544 0.996856 O\n0.352214 0.115319 0.125596 O\n0.349664 0.115665 0.890877 O\n0.345536 0.896084 0.124471 O\n0.339101 0.883228 0.893606 O\n0.490667 0.999624 0.245209 O\n0.485064 0.273644 0.005048 O\n0.510510 0.773739 0.013419 O\n0.498826 -0.000073 0.755862 O\n0.615021 0.130642 0.116511 O\n0.631680 0.142132 0.881178 O\n0.665359 0.896613 0.131004 O\n0.660817 0.912132 0.899468 O\n0.720248 0.719499 0.003150 O\n0.718720 0.028097 0.713909 O\n0.718330 0.057270 0.285608 O\n0.722234 0.293510 0.019141 O\n0.785335 0.512382 0.009109 O\n0.772388 0.027192 0.502606 O\n0.905704 0.133391 0.652254 O\n0.898808 0.671693 0.124608 O\n0.914688 0.129466 0.353230 O\n0.908748 0.346483 0.120469 O\n0.900851 0.353960 0.886384 O\n0.912238 0.668601 0.892051 O\n0.889659 0.902645 0.341043 O\n0.908108 0.904676 0.656179 O\n0.010189 0.248180 0.503808 O\n0.010417 0.500661 0.234083 O\n0.039003 0.734933 0.282534 O\n",
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"elements": [
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"formula_full": "Sr2 Al14 Tl10 Si10 O48",
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"spacegroup": 1
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{
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"created_at": "2022-09-04T14:44:04.994547Z",
"structure_string": "V4 Sn4 O12\n1.0\n5.417807 0.000000 0.000000\n0.000000 5.629041 0.000000\n0.000000 0.000000 7.854641\nV Sn O\n4 4 12\ndirect\n0.008680 0.453029 0.250000 V\n0.991320 0.546971 0.750000 V\n0.508680 0.046971 0.750000 V\n0.491320 0.953029 0.250000 V\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.321609 0.186777 0.070585 O\n0.678391 0.813223 0.929415 O\n0.821609 0.313223 0.929415 O\n0.678391 0.813223 0.570585 O\n0.178391 0.686777 0.070585 O\n0.321609 0.186777 0.429415 O\n0.178391 0.686777 0.429415 O\n0.821609 0.313223 0.570585 O\n0.635884 0.573568 0.250000 O\n0.364116 0.426432 0.750000 O\n0.135884 0.926432 0.750000 O\n0.864116 0.073568 0.250000 O\n",
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"elements": [
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"formula_full": "V4 Sn4 O12",
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{
"id": "mp-1379819",
"created_at": "2022-09-04T14:44:04.200996Z",
"structure_string": "Y4 Fe4 O14\n1.0\n6.212260 0.000410 3.587563\n2.071193 5.856824 3.587472\n0.000755 0.000422 7.173819\nY Fe O\n4 4 14\ndirect\n0.500000 0.000001 0.500004 Y\n0.999999 0.499999 0.499997 Y\n0.499999 0.500004 0.000000 Y\n0.500003 0.500000 0.499998 Y\n0.000000 0.500000 0.000002 Fe\n0.499998 0.000002 0.999999 Fe\n0.000002 0.999997 0.500000 Fe\n0.999996 0.000003 0.000002 Fe\n0.624974 0.625002 0.624959 O\n0.375024 0.374999 0.375042 O\n0.333232 0.916779 0.916753 O\n0.083236 0.666730 0.666750 O\n0.916761 0.333257 0.916738 O\n0.916769 0.916776 0.333213 O\n0.333266 0.333259 0.916748 O\n0.333277 0.916780 0.333252 O\n0.916763 0.333263 0.333255 O\n0.666733 0.666742 0.083252 O\n0.083236 0.083223 0.666786 O\n0.666764 0.083219 0.083249 O\n0.666729 0.083224 0.666744 O\n0.083241 0.666745 0.083258 O\n",
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"formula_full": "Y4 Fe4 O14",
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{
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"created_at": "2022-09-04T14:44:04.953222Z",
"structure_string": "La2 Hf4 F22\n1.0\n-3.903730 5.054640 5.591626\n3.903730 -5.054640 5.591626\n3.903730 5.054640 -5.591626\nLa Hf F\n2 4 22\ndirect\n0.750000 0.250000 0.500000 La\n0.250000 0.750000 0.500000 La\n0.680214 0.633641 0.313856 Hf\n0.319786 0.366359 0.686144 Hf\n0.180214 0.866359 0.046573 Hf\n0.819786 0.133641 0.953427 Hf\n0.705529 0.889648 0.339970 F\n0.294471 0.110352 0.660030 F\n0.549678 0.365558 0.660030 F\n0.950322 0.610352 0.815881 F\n0.450322 0.634442 0.339970 F\n0.049678 0.389648 0.184119 F\n0.794471 0.134442 0.184119 F\n0.205529 0.865558 0.815881 F\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n0.778720 0.871092 0.649813 F\n0.221280 0.128908 0.350187 F\n0.278720 0.628908 0.907628 F\n0.721280 0.371092 0.092372 F\n0.947323 0.736286 0.415202 F\n0.052677 0.263714 0.584798 F\n0.321084 0.532121 0.584798 F\n0.178916 0.763714 0.211037 F\n0.678916 0.467879 0.415202 F\n0.821084 0.236286 0.788963 F\n0.552677 0.967879 0.788963 F\n0.447323 0.032121 0.211037 F\n",
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{
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"structure_string": "Li1 Cr1 Fe4 O8\n1.0\n3.005535 5.139678 0.000000\n-3.005535 5.139678 0.000000\n0.000000 3.394387 4.899826\nLi Cr Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Cr\n0.619250 0.619250 0.120273 Fe\n0.380750 0.380750 0.879727 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.242308 0.242308 0.747419 O\n0.249284 0.249284 0.270488 O\n0.248273 0.771274 0.749441 O\n0.771274 0.248273 0.749441 O\n0.757692 0.757692 0.252581 O\n0.750716 0.750716 0.729512 O\n0.751727 0.228726 0.250559 O\n0.228726 0.751727 0.250559 O\n",
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"formula_full": "Li1 Cr1 Fe4 O8",
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{
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"structure_string": "Mn2 Cd6 N6\n1.0\n7.188537 0.002545 0.000000\n-3.608657 6.231291 0.000000\n0.000000 0.000000 4.767905\nMn Cd N\n2 6 6\ndirect\n0.666088 0.333043 0.750000 Mn\n0.333912 0.666957 0.250000 Mn\n0.813698 0.626741 0.250000 Cd\n0.813142 0.186401 0.250000 Cd\n0.372283 0.186424 0.250000 Cd\n0.186302 0.373259 0.750000 Cd\n0.186858 0.813599 0.750000 Cd\n0.627717 0.813576 0.750000 Cd\n0.810173 0.620213 0.750000 N\n0.809645 0.189413 0.750000 N\n0.378372 0.189453 0.750000 N\n0.189827 0.379787 0.250000 N\n0.190355 0.810587 0.250000 N\n0.621628 0.810547 0.250000 N\n",
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{
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{
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"structure_string": "Mn1 Co1 Sn4\n1.0\n-3.279606 3.279606 2.710333\n3.279606 -3.279606 2.710333\n3.279606 3.279606 -2.710333\nMn Co Sn\n1 1 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Co\n0.913993 0.413993 0.827985 Sn\n0.586007 0.086007 0.172015 Sn\n0.086007 0.913993 0.500000 Sn\n0.413993 0.586007 0.500000 Sn\n",
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"structure_string": "Lu2 Br2 O1\n1.0\n4.030501 0.000000 0.000000\n0.000000 4.030501 0.000000\n0.000000 0.000000 14.122371\nLu Br O\n2 2 1\ndirect\n0.500000 0.500000 0.141380 Lu\n0.500000 0.500000 0.858620 Lu\n0.500000 0.500000 0.678280 Br\n0.500000 0.500000 0.321720 Br\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Lu",
"Br",
"O"
],
"chemical_system": "Br-Lu-O",
"density": 3.805358625227527,
"density_atomic": 0.021794370094612745,
"volume": 229.4170457000695,
"volume_molar": 27.63163483898343,
"formula_full": "Lu2 Br2 O1",
"formula_reduced": "Lu2Br2O",
"formula_anonymous": "AB2C2",
"energy": -24.11446688,
"energy_per_atom": -4.822893376,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.42746688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0398795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.934000Z",
"spacegroup": 123
},
{
"id": "mp-531864",
"created_at": "2022-09-04T14:44:04.696213Z",
"structure_string": "Al24 Zn3 O40\n1.0\n2.861938 4.922778 0.000000\n-2.861938 4.922778 0.000000\n0.000000 3.306680 23.052058\nAl Zn O\n24 3 40\ndirect\n0.500403 0.500403 0.999330 Al\n0.702097 0.199249 0.897784 Al\n0.199249 0.702097 0.897784 Al\n0.969070 0.969070 0.572867 Al\n0.702280 0.702280 0.897607 Al\n0.096701 0.605651 0.702158 Al\n0.224237 0.224237 0.829719 Al\n0.605651 0.096701 0.702158 Al\n0.311281 0.311281 0.596058 Al\n0.097833 0.097833 0.701516 Al\n0.501465 0.989870 0.501469 Al\n0.397695 0.903349 0.295741 Al\n0.989870 0.501465 0.501469 Al\n0.695588 0.695588 0.398956 Al\n0.630089 0.630089 0.625587 Al\n0.775229 0.775229 0.172102 Al\n0.903349 0.397695 0.295741 Al\n0.030504 0.030504 0.423749 Al\n0.902591 0.902591 0.295847 Al\n0.292515 0.808296 0.105356 Al\n0.423344 0.423344 0.229749 Al\n0.808296 0.292515 0.105356 Al\n0.292693 0.292693 0.105629 Al\n0.824639 0.824639 0.027219 Al\n0.174712 0.174712 0.974154 Zn\n0.574714 0.574714 0.774797 Zn\n0.373577 0.373577 0.372653 Zn\n0.371542 0.810192 0.948328 O\n0.547742 0.547742 0.857347 O\n0.810192 0.371542 0.948328 O\n0.370709 0.370709 0.948325 O\n0.765013 0.233530 0.740104 O\n0.046412 0.046412 0.858040 O\n0.851170 0.851170 0.947731 O\n0.950345 0.950345 0.651241 O\n0.233530 0.765013 0.740104 O\n0.550537 0.046417 0.857861 O\n0.046417 0.550537 0.857861 O\n0.763715 0.763715 0.740242 O\n0.135183 0.630856 0.551471 O\n0.441333 0.441333 0.650197 O\n0.328342 0.328342 0.457792 O\n0.978829 0.436018 0.651484 O\n0.253015 0.253015 0.746673 O\n0.630856 0.135183 0.551471 O\n0.436018 0.978829 0.651484 O\n0.155085 0.155085 0.549939 O\n0.574655 0.007131 0.345068 O\n0.842980 0.842980 0.451492 O\n0.748733 0.748733 0.250407 O\n0.660292 0.660292 0.548585 O\n0.007131 0.574655 0.345068 O\n0.369556 0.866982 0.447109 O\n0.570257 0.570257 0.345722 O\n0.866982 0.369556 0.447109 O\n0.950981 0.452983 0.144129 O\n0.245971 0.245971 0.256514 O\n0.452983 0.950981 0.144129 O\n0.050854 0.050854 0.344714 O\n0.750525 0.246122 0.256377 O\n0.146294 0.146294 0.060960 O\n0.950990 0.950990 0.144038 O\n0.246122 0.750525 0.256377 O\n0.637196 0.637196 0.051965 O\n0.450527 0.450527 0.147771 O\n0.174184 0.637131 0.051946 O\n0.637131 0.174184 0.051946 O\n",
"nsites": 67,
"nelements": 3,
"elements": [
"Al",
"Zn",
"O"
],
"chemical_system": "Al-O-Zn",
"density": 3.7931722388246136,
"density_atomic": 0.10314890719779145,
"volume": 649.5463870647246,
"volume_molar": 5.8382981687361415,
"formula_full": "Al24 Zn3 O40",
"formula_reduced": "Al24Zn3O40",
"formula_anonymous": "A3B24C40",
"energy": -505.61508858,
"energy_per_atom": -7.546493859402985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.13508858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0111615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.663000Z",
"spacegroup": 8
},
{
"id": "mp-1245554",
"created_at": "2022-09-04T14:44:06.158685Z",
"structure_string": "Ga4 B8 N12\n1.0\n4.998820 0.131493 0.016846\n-7.774321 4.028086 0.000000\n-0.057284 -0.110558 11.489062\nGa B N\n4 8 12\ndirect\n0.249157 0.084350 0.611696 Ga\n0.750843 0.835192 0.888304 Ga\n0.750843 0.915650 0.388304 Ga\n0.249157 0.164808 0.111696 Ga\n0.816415 0.182457 0.949856 B\n0.183585 0.366043 0.550144 B\n0.183585 0.817543 0.050144 B\n0.816415 0.633957 0.449856 B\n0.530439 0.944055 0.708538 B\n0.469561 0.413616 0.791462 B\n0.469561 0.055945 0.291462 B\n0.530439 0.586384 0.208538 B\n0.000000 0.672567 0.750000 N\n0.000000 0.327433 0.250000 N\n0.735350 0.162302 0.625504 N\n0.264650 0.426951 0.874496 N\n0.264650 0.837698 0.374496 N\n0.735350 0.573049 0.125504 N\n0.371888 0.061476 0.996541 N\n0.628112 0.689587 0.503459 N\n0.628112 0.938524 0.003459 N\n0.371888 0.310413 0.496541 N\n0.000000 0.069876 0.750000 N\n0.000000 0.930124 0.250000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ga",
"B",
"N"
],
"chemical_system": "B-Ga-N",
"density": 3.6438492481025664,
"density_atomic": 0.09872345803157102,
"volume": 243.10331585351256,
"volume_molar": 6.100009947052468,
"formula_full": "Ga4 B8 N12",
"formula_reduced": "GaB2N3",
"formula_anonymous": "AB2C3",
"energy": -185.80537446,
"energy_per_atom": -7.7418906025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -181.47337446,
"band_gap": 3.236,
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"total_magnetization": 0.0008799,
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"updated_at": "2021-11-28T01:36:33.291000Z",
"spacegroup": 15
}
]
}