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{
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{
"id": "mp-1211310",
"created_at": "2022-09-04T14:47:31.775660Z",
"structure_string": "K2 Tm2 Mo4 O16\n1.0\n5.162404 5.365674 0.000000\n-5.162404 5.365674 0.000000\n0.000000 5.058946 5.800229\nK Tm Mo O\n2 2 4 16\ndirect\n0.199691 0.800309 0.750000 K\n0.800309 0.199691 0.250000 K\n0.771279 0.228721 0.750000 Tm\n0.228721 0.771279 0.250000 Tm\n0.696744 0.698415 0.761582 Mo\n0.303256 0.301585 0.238418 Mo\n0.301585 0.303256 0.738418 Mo\n0.698415 0.696744 0.261582 Mo\n0.612429 0.770883 0.559081 O\n0.387571 0.229117 0.440919 O\n0.229117 0.387571 0.940919 O\n0.770883 0.612429 0.059081 O\n0.381470 0.063870 0.880412 O\n0.618530 0.936130 0.119588 O\n0.936130 0.618530 0.619588 O\n0.063870 0.381470 0.380412 O\n0.587754 0.366532 0.967401 O\n0.412246 0.633468 0.032599 O\n0.633468 0.412246 0.532599 O\n0.366532 0.587754 0.467401 O\n0.792875 0.956865 0.691803 O\n0.207125 0.043135 0.308197 O\n0.043135 0.207125 0.808197 O\n0.956865 0.792875 0.191803 O\n",
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{
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"spacegroup": 187
},
{
"id": "mp-1206683",
"created_at": "2022-09-04T14:48:02.014254Z",
"structure_string": "Pb1 S2\n1.0\n1.937621 -3.356059 0.000000\n1.937621 3.356059 0.000000\n0.000000 0.000000 6.099749\nPb S\n1 2\ndirect\n0.000000 0.000000 0.000000 Pb\n0.333333 0.666667 0.252666 S\n0.666667 0.333333 0.747334 S\n",
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"spacegroup": 164
},
{
"id": "mp-697558",
"created_at": "2022-09-04T14:47:31.561131Z",
"structure_string": "Sb2 H24 C4 N12 F10\n1.0\n4.255934 8.001933 0.000000\n-4.255934 8.001933 0.000000\n0.000000 5.066169 8.361023\nSb H C N F\n2 24 4 12 10\ndirect\n0.654315 0.654315 0.862116 Sb\n0.345685 0.345685 0.137884 Sb\n0.003825 0.213661 0.770197 H\n0.213661 0.003825 0.770197 H\n0.996175 0.786339 0.229803 H\n0.786339 0.996175 0.229803 H\n0.010891 0.732665 0.830182 H\n0.732665 0.010891 0.830182 H\n0.989109 0.267335 0.169818 H\n0.267335 0.989109 0.169818 H\n0.213880 0.738350 0.805631 H\n0.738350 0.213880 0.805631 H\n0.786120 0.261650 0.194369 H\n0.261650 0.786120 0.194369 H\n0.625555 0.834519 0.136664 H\n0.834519 0.625555 0.136664 H\n0.374445 0.165481 0.863336 H\n0.165481 0.374445 0.863336 H\n0.786299 0.508604 0.548308 H\n0.508604 0.786299 0.548308 H\n0.213701 0.491396 0.451692 H\n0.491396 0.213701 0.451692 H\n0.921739 0.443723 0.370045 H\n0.443723 0.921739 0.370045 H\n0.078261 0.556277 0.629955 H\n0.556277 0.078261 0.629955 H\n0.985664 0.985664 0.801551 C\n0.014336 0.014336 0.198449 C\n0.680443 0.680443 0.354063 C\n0.319557 0.319557 0.645937 C\n0.075428 0.075428 0.779516 N\n0.924572 0.924572 0.220484 N\n0.076803 0.804506 0.812780 N\n0.804506 0.076803 0.812780 N\n0.923197 0.195494 0.187220 N\n0.195494 0.923197 0.187220 N\n0.715835 0.715835 0.196271 N\n0.284165 0.284165 0.803729 N\n0.799200 0.526393 0.432915 N\n0.526393 0.799200 0.432915 N\n0.200800 0.473607 0.567085 N\n0.473607 0.200800 0.567085 N\n0.759461 0.759461 0.636605 F\n0.240539 0.240539 0.363395 F\n0.429527 0.771937 0.768717 F\n0.771937 0.429527 0.768717 F\n0.570473 0.228063 0.231283 F\n0.228063 0.570473 0.231283 F\n0.919733 0.580495 0.867178 F\n0.580495 0.919733 0.867178 F\n0.080267 0.419505 0.132822 F\n0.419505 0.080267 0.132822 F\n",
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"density_atomic": 0.09131121775942382,
"volume": 569.4809605650377,
"volume_molar": 6.595181739735896,
"formula_full": "Sb2 H24 C4 N12 F10",
"formula_reduced": "SbH12C2N6F5",
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"energy": -299.82409325,
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"updated_at": "2021-11-28T01:38:14.437000Z",
"spacegroup": 12
},
{
"id": "mp-1032692",
"created_at": "2022-09-04T14:47:31.613325Z",
"structure_string": "Mg6 Mn1 C1 O8\n1.0\n8.605778 0.000000 0.000000\n0.000000 4.252628 0.000000\n0.000000 0.000000 4.252628\nMg Mn C O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248130 0.000000 0.500000 Mg\n0.751870 0.000000 0.500000 Mg\n0.248130 0.500000 0.000000 Mg\n0.751870 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 C\n0.255401 0.000000 0.000000 O\n0.744599 0.000000 0.000000 O\n0.251038 0.500000 0.500000 O\n0.748962 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"chemical_system": "C-Mg-Mn-O",
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"density_atomic": 0.10280519364077954,
"volume": 155.63416042877148,
"volume_molar": 5.857817632290524,
"formula_full": "Mg6 Mn1 C1 O8",
"formula_reduced": "Mg6MnCO8",
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},
{
"id": "mp-1176890",
"created_at": "2022-09-04T14:47:31.670306Z",
"structure_string": "Li7 Fe8 B8 O24\n1.0\n-5.221268 0.000000 0.000000\n2.601206 4.539400 0.000000\n-0.155234 -0.459307 -20.571655\nLi Fe B O\n7 8 8 24\ndirect\n0.022343 0.345220 0.666822 Li\n0.975962 0.321424 0.917225 Li\n0.023652 0.348443 0.168226 Li\n0.974273 0.324129 0.415429 Li\n0.013639 0.667263 0.792464 Li\n0.988068 0.655062 0.542533 Li\n0.988477 0.654838 0.044756 Li\n0.326958 0.327140 0.808864 Fe\n0.335533 0.326654 0.307063 Fe\n0.314391 0.994814 0.934651 Fe\n0.309994 0.993687 0.433205 Fe\n0.672919 0.996197 0.558503 Fe\n0.673390 0.998027 0.058928 Fe\n0.683914 0.679012 0.684830 Fe\n0.688420 0.680307 0.186481 Fe\n0.659166 0.661789 0.936763 B\n0.658832 0.663711 0.435264 B\n0.663502 0.994770 0.811825 B\n0.662441 0.993455 0.312483 B\n0.341895 0.004379 0.686560 B\n0.343124 0.000095 0.187010 B\n0.335716 0.331116 0.561422 B\n0.336176 0.330102 0.061986 B\n0.679317 0.747112 0.791879 O\n0.628145 0.727427 0.290283 O\n0.673656 0.930426 0.951263 O\n0.394402 0.416900 0.916999 O\n0.669400 0.928922 0.451014 O\n0.393982 0.421807 0.412768 O\n0.392110 0.972754 0.826668 O\n0.080117 0.349148 0.567772 O\n0.416127 0.016803 0.329031 O\n0.079271 0.344851 0.068537 O\n0.918121 0.268391 0.817791 O\n0.938699 0.234929 0.320685 O\n0.090200 0.729412 0.692878 O\n0.089708 0.733912 0.184415 O\n0.911457 0.638499 0.943569 O\n0.606085 0.023362 0.666863 O\n0.907365 0.637354 0.443873 O\n0.612400 0.028707 0.169076 O\n0.606828 0.580196 0.576800 O\n0.605127 0.579340 0.077862 O\n0.322638 0.070597 0.540398 O\n0.323920 0.069121 0.041552 O\n0.326501 0.258096 0.701317 O\n0.330387 0.255216 0.208152 O\n",
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{
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"structure_string": "Sr4 Sm8 Be4 O20\n1.0\n6.558020 0.000000 0.000000\n0.000000 7.202487 0.000000\n0.000000 0.000000 9.555030\nSr Sm Be O\n4 8 4 20\ndirect\n0.583370 0.981488 0.675040 Sr\n0.416630 0.481488 0.324960 Sr\n0.083370 0.481488 0.824960 Sr\n0.916630 0.981488 0.175040 Sr\n0.095007 0.746287 0.521935 Sm\n0.404993 0.746287 0.021935 Sm\n0.904993 0.246287 0.478065 Sm\n0.595007 0.246287 0.978065 Sm\n0.927205 0.526474 0.173278 Sm\n0.072795 0.026474 0.826722 Sm\n0.427205 0.026474 0.326722 Sm\n0.572795 0.526474 0.673278 Sm\n0.692747 0.749094 0.398970 Be\n0.807253 0.749094 0.898970 Be\n0.307253 0.249094 0.601030 Be\n0.192747 0.249094 0.101030 Be\n0.020540 0.750075 0.990240 O\n0.479460 0.750075 0.490240 O\n0.979460 0.250075 0.009760 O\n0.520540 0.250075 0.509760 O\n0.162048 0.746828 0.278997 O\n0.337952 0.746828 0.778997 O\n0.837952 0.246828 0.721003 O\n0.662048 0.246828 0.221003 O\n0.634030 0.750046 0.224862 O\n0.865970 0.750046 0.724862 O\n0.365970 0.250046 0.775138 O\n0.134030 0.250046 0.275138 O\n0.316371 0.056919 0.070883 O\n0.194745 0.442789 0.567420 O\n0.683629 0.556919 0.929117 O\n0.805255 0.942789 0.432580 O\n0.694745 0.942789 0.932580 O\n0.816371 0.556919 0.429117 O\n0.305255 0.442789 0.067420 O\n0.183629 0.056919 0.570883 O\n",
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{
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"created_at": "2022-09-04T14:47:31.764174Z",
"structure_string": "Ba1 Cu3 O4\n1.0\n2.775981 -5.551706 0.000000\n2.775981 5.551706 0.000000\n0.000000 0.000000 4.037369\nBa Cu O\n1 3 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Cu\n0.752361 0.247639 0.000000 Cu\n0.247639 0.752361 0.000000 Cu\n0.125673 0.384212 0.000000 O\n0.874327 0.615788 0.000000 O\n0.384212 0.125673 0.000000 O\n0.615788 0.874327 0.000000 O\n",
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{
"id": "mp-1094189",
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"structure_string": "Mg5 Sn1\n1.0\n2.827035 -4.896569 0.000000\n2.827035 4.896569 0.000000\n0.000000 0.000000 5.080200\nMg Sn\n5 1\ndirect\n0.000000 0.335244 0.000000 Mg\n0.664756 0.664756 0.000000 Mg\n0.335244 0.000000 0.000000 Mg\n0.666667 0.333333 0.500000 Mg\n0.333333 0.666667 0.500000 Mg\n0.000000 0.000000 0.500000 Sn\n",
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{
"id": "mp-1099234",
"created_at": "2022-09-04T14:47:31.783254Z",
"structure_string": "Cs1 Mg6 Al1 O8\n1.0\n4.668423 0.000000 0.000000\n0.000000 4.668423 0.000000\n0.000000 0.000000 8.858375\nCs Mg Al O\n1 6 1 8\ndirect\n0.500000 0.500000 0.000000 Cs\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.258408 Mg\n0.000000 0.500000 0.741592 Mg\n0.500000 0.000000 0.258408 Mg\n0.500000 0.000000 0.741592 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.221933 O\n0.000000 0.000000 0.778067 O\n0.500000 0.500000 0.288329 O\n0.500000 0.500000 0.711671 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"spacegroup": 123
},
{
"id": "mp-1192590",
"created_at": "2022-09-04T14:47:31.625661Z",
"structure_string": "K4 Ba4 As4 O16\n1.0\n5.993779 0.000000 0.000000\n0.000000 7.924198 0.000000\n0.000000 0.000000 10.484659\nK Ba As O\n4 4 4 16\ndirect\n0.250000 0.834040 0.419314 K\n0.250000 0.334040 0.080686 K\n0.750000 0.165960 0.580686 K\n0.750000 0.665960 0.919314 K\n0.250000 0.504626 0.698359 Ba\n0.250000 0.004626 0.801641 Ba\n0.750000 0.495374 0.301641 Ba\n0.750000 0.995374 0.198359 Ba\n0.250000 0.270689 0.418230 As\n0.250000 0.770689 0.081770 As\n0.750000 0.729311 0.581770 As\n0.750000 0.229311 0.918230 As\n0.250000 0.191468 0.572304 O\n0.250000 0.691468 0.927696 O\n0.750000 0.808532 0.427696 O\n0.750000 0.308532 0.072304 O\n0.013142 0.203093 0.340308 O\n0.486858 0.703093 0.159692 O\n0.513142 0.796907 0.659692 O\n0.986858 0.296907 0.840308 O\n0.986858 0.796907 0.659692 O\n0.513142 0.296907 0.840308 O\n0.486858 0.203093 0.340308 O\n0.013142 0.703093 0.159692 O\n0.250000 0.488354 0.423820 O\n0.250000 0.988354 0.076180 O\n0.750000 0.511646 0.576180 O\n0.750000 0.011646 0.923820 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Ba",
"As",
"O"
],
"chemical_system": "As-Ba-K-O",
"density": 4.2061426250899965,
"density_atomic": 0.05622735791357375,
"volume": 497.978226952054,
"volume_molar": 10.710339207573197,
"formula_full": "K4 Ba4 As4 O16",
"formula_reduced": "KBaAsO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:38:14.493000Z",
"spacegroup": 62
},
{
"id": "mp-755967",
"created_at": "2022-09-04T14:47:31.670960Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.235942 0.000000 0.000000\n-2.607301 4.555839 0.000000\n-0.142624 -0.295173 10.491263\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.347849 0.321335 0.331893 Li\n0.321376 0.348820 0.831812 Li\n0.661961 0.653399 0.583053 Li\n0.651156 0.662149 0.082885 Li\n0.993536 0.326202 0.117904 Mn\n0.997900 0.676633 0.867165 Mn\n0.330523 0.995962 0.614956 Mn\n0.682802 0.995739 0.367622 Fe\n0.658506 0.002686 0.874128 B\n0.996824 0.334921 0.623035 B\n0.003094 0.661284 0.373773 B\n0.333766 0.994146 0.125822 B\n0.754317 0.071116 0.580479 O\n0.929469 0.253078 0.904424 O\n0.420981 0.033057 0.832370 O\n0.962973 0.577612 0.653617 O\n0.357911 0.267742 0.139723 O\n0.269950 0.358291 0.638142 O\n0.728522 0.640333 0.387552 O\n0.629145 0.728298 0.888851 O\n0.021124 0.414941 0.335886 O\n0.577600 0.961762 0.156869 O\n0.070711 0.751657 0.082973 O\n0.257403 0.928235 0.401262 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2092107716569154,
"density_atomic": 0.0959003676933708,
"volume": 250.25972868776623,
"volume_molar": 6.279580469654743,
"formula_full": "Li4 Mn3 Fe1 B4 O12",
"formula_reduced": "Li4Mn3Fe(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy": -188.80815599,
"energy_per_atom": -7.867006499583333,
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"energy_uncorrected": -173.30415599,
"band_gap": 3.041300000000001,
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"updated_at": "2021-11-28T01:38:09.740000Z",
"spacegroup": 1
}
]
}