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{
"id": "mp-753575",
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"structure_string": "Ba1 Ca1 I4\n1.0\n4.822395 0.000000 0.000000\n0.000000 7.310614 0.000000\n0.000000 0.078694 8.516304\nBa Ca I\n1 1 4\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 0.252861 0.692974 I\n0.500000 0.236918 0.142712 I\n0.500000 0.763082 0.857288 I\n0.000000 0.747139 0.307026 I\n",
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{
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"structure_string": "Na5 Mn2 P2 C2 O14\n1.0\n6.845208 0.000000 0.000000\n0.000000 5.203130 0.000000\n0.000000 0.049689 9.017037\nNa Mn P C O\n5 2 2 2 14\ndirect\n0.243830 0.757120 0.749847 Na\n0.756170 0.757120 0.749847 Na\n0.743271 0.247110 0.253786 Na\n0.256729 0.247110 0.253786 Na\n0.500000 0.761674 0.078646 Na\n0.500000 0.222950 0.638254 Mn\n0.000000 0.781446 0.353731 Mn\n0.000000 0.292392 0.578548 P\n0.500000 0.701540 0.412790 P\n0.500000 0.268032 0.936552 C\n0.000000 0.727033 0.076969 C\n0.000000 0.722937 0.938469 O\n0.500000 0.043397 0.873386 O\n0.500000 0.473782 0.853698 O\n0.185427 0.227409 0.666314 O\n0.814573 0.227409 0.666314 O\n0.000000 0.594453 0.543611 O\n0.500000 0.819370 0.569995 O\n0.000000 0.155747 0.424118 O\n0.500000 0.402650 0.425387 O\n0.682462 0.786796 0.320389 O\n0.317538 0.786796 0.320389 O\n0.000000 0.525422 0.164873 O\n0.000000 0.945355 0.152953 O\n0.500000 0.286381 0.079770 O\n",
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},
{
"id": "mp-753577",
"created_at": "2022-09-04T14:41:08.899367Z",
"structure_string": "Li2 Co4 P4 O16\n1.0\n-0.000329 5.485378 -0.000057\n-1.972477 0.000055 7.532356\n8.537564 -0.000520 0.142125\nLi Co P O\n2 4 4 16\ndirect\n0.838383 0.371441 0.398973 Li\n0.161632 0.371406 0.898960 Li\n0.344330 0.498519 0.279031 Co\n0.655658 0.498457 0.779046 Co\n0.848547 0.965871 0.069174 Co\n0.151510 0.965896 0.569171 Co\n0.659784 0.251429 0.021248 P\n0.340217 0.251448 0.521228 P\n0.839545 0.736255 0.315979 P\n0.160443 0.736203 0.815919 P\n0.139665 0.891693 0.971978 O\n0.860293 0.891684 0.472125 O\n0.402675 0.329410 0.065566 O\n0.597335 0.329407 0.565556 O\n0.719052 0.814848 0.181794 O\n0.280929 0.814693 0.681650 O\n0.806515 0.222729 0.172727 O\n0.193490 0.222748 0.672713 O\n0.093771 0.667281 0.262736 O\n0.906217 0.667182 0.762707 O\n0.672498 0.591137 0.352108 O\n0.327514 0.591124 0.852118 O\n0.195778 0.372731 0.434698 O\n0.804242 0.372695 0.934719 O\n0.348799 0.055950 0.418929 O\n0.651177 0.055954 0.918957 O\n",
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"formula_full": "Li2 Co4 P4 O16",
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{
"id": "mp-753578",
"created_at": "2022-09-04T14:48:08.462180Z",
"structure_string": "Sr2 La6 Mn2 O16\n1.0\n2.672629 -6.398601 0.000000\n2.672629 6.398601 0.000000\n0.000000 0.000000 10.886732\nSr La Mn O\n2 6 2 16\ndirect\n0.361887 0.638113 0.750000 Sr\n0.638113 0.361887 0.250000 Sr\n0.133942 0.866058 0.001838 La\n0.634606 0.365394 0.750000 La\n0.866058 0.133942 0.998162 La\n0.365394 0.634606 0.250000 La\n0.133942 0.866058 0.498162 La\n0.866058 0.133942 0.501838 La\n0.999354 0.000646 0.750000 Mn\n0.000646 0.999354 0.250000 Mn\n0.757005 0.752624 0.872304 O\n0.158810 0.841190 0.750000 O\n0.309639 0.690361 0.018620 O\n0.841255 0.158745 0.750000 O\n0.247376 0.242995 0.872304 O\n0.752624 0.757005 0.127696 O\n0.242995 0.247376 0.127696 O\n0.690361 0.309639 0.981380 O\n0.158745 0.841255 0.250000 O\n0.752624 0.757005 0.372304 O\n0.309639 0.690361 0.481380 O\n0.841190 0.158810 0.250000 O\n0.242995 0.247376 0.372304 O\n0.757005 0.752624 0.627696 O\n0.690361 0.309639 0.518620 O\n0.247376 0.242995 0.627696 O\n",
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"density": 6.12992312894919,
"density_atomic": 0.0698267958975279,
"volume": 372.3498932724262,
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"formula_full": "Sr2 La6 Mn2 O16",
"formula_reduced": "SrLa3MnO8",
"formula_anonymous": "ABC3D8",
"energy": -211.29030651,
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"updated_at": "2021-11-28T01:38:28.735000Z",
"spacegroup": 63
},
{
"id": "mp-753579",
"created_at": "2022-09-04T14:48:02.875116Z",
"structure_string": "V4 P4 O14\n1.0\n3.323852 4.316880 0.037730\n-3.323853 4.316880 -0.037730\n-1.896281 0.000000 8.968496\nV P O\n4 4 14\ndirect\n0.315380 0.315380 0.750000 V\n0.684620 0.684620 0.250000 V\n0.315377 0.315377 0.250000 V\n0.684623 0.684623 0.750000 V\n0.217551 0.782448 0.454355 P\n0.217552 0.782449 0.954355 P\n0.782448 0.217551 0.045645 P\n0.782449 0.217552 0.545645 P\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.369105 0.630894 0.104175 O\n0.369106 0.630894 0.604175 O\n0.630894 0.369105 0.395825 O\n0.630894 0.369106 0.895825 O\n0.377810 0.919604 0.364123 O\n0.377814 0.919606 0.864126 O\n0.080394 0.622187 0.364126 O\n0.080396 0.622190 0.864123 O\n0.622187 0.080394 0.135874 O\n0.622190 0.080396 0.635877 O\n0.919604 0.377810 0.135876 O\n0.919606 0.377813 0.635874 O\n",
"nsites": 22,
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"elements": [
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"density": 3.550686853870524,
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"formula_full": "V4 P4 O14",
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{
"id": "mp-753580",
"created_at": "2022-09-04T14:48:28.724420Z",
"structure_string": "Li4 Ti4 Si4 O16\n1.0\n4.980980 0.000000 0.000000\n0.000000 6.102749 0.000000\n0.000000 0.000000 9.360387\nLi Ti Si O\n4 4 4 16\ndirect\n0.480250 0.750000 0.169626 Li\n0.980250 0.250000 0.330374 Li\n0.019750 0.750000 0.669626 Li\n0.519750 0.250000 0.830374 Li\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.475431 0.250000 0.177562 Si\n0.975431 0.750000 0.322438 Si\n0.024569 0.250000 0.677562 Si\n0.524569 0.750000 0.822438 Si\n0.798427 0.250000 0.129076 O\n0.327922 0.031495 0.115535 O\n0.327922 0.468505 0.115535 O\n0.901326 0.750000 0.147175 O\n0.401326 0.250000 0.352825 O\n0.827922 0.968505 0.384465 O\n0.827922 0.531495 0.384465 O\n0.298427 0.750000 0.370924 O\n0.701573 0.250000 0.629076 O\n0.172078 0.031495 0.615535 O\n0.172078 0.468505 0.615535 O\n0.598674 0.750000 0.647175 O\n0.098674 0.250000 0.852825 O\n0.672078 0.531495 0.884465 O\n0.672078 0.968505 0.884465 O\n0.201573 0.750000 0.870924 O\n",
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"formula_full": "Li4 Ti4 Si4 O16",
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{
"id": "mp-753581",
"created_at": "2022-09-04T14:48:01.193577Z",
"structure_string": "La1 U1 O4\n1.0\n3.847458 0.000000 0.000000\n0.000000 3.847458 0.000000\n0.000000 0.000000 5.632904\nLa U O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.225526 O\n0.500000 0.000000 0.225526 O\n0.000000 0.500000 0.774474 O\n0.500000 0.000000 0.774474 O\n",
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"formula_full": "La1 U1 O4",
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"spacegroup": 123
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{
"id": "mp-753582",
"created_at": "2022-09-04T14:43:10.991609Z",
"structure_string": "Li3 Fe2 Ni2 O8\n1.0\n2.878651 5.026311 0.000000\n-2.878651 5.026311 0.000000\n0.000000 3.166604 4.713821\nLi Fe Ni O\n3 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.773227 0.773227 0.705690 O\n0.217118 0.775067 0.258575 O\n0.767783 0.767783 0.246087 O\n0.224933 0.782882 0.741425 O\n0.775067 0.217118 0.258575 O\n0.232217 0.232217 0.753913 O\n0.782882 0.224933 0.741425 O\n0.226773 0.226773 0.294310 O\n",
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"formula_full": "Li3 Fe2 Ni2 O8",
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{
"id": "mp-753584",
"created_at": "2022-09-04T14:41:11.466559Z",
"structure_string": "Li4 Co4 Sn2 O12\n1.0\n2.650310 -4.569280 0.000000\n2.650310 4.569280 0.000000\n0.000000 0.000000 10.221016\nLi Co Sn O\n4 4 2 12\ndirect\n0.157756 0.657756 0.750000 Li\n0.342244 0.842244 0.250000 Li\n0.657756 0.157756 0.750000 Li\n0.842244 0.342244 0.250000 Li\n0.336549 0.663451 0.000000 Co\n0.836549 0.163451 0.500000 Co\n0.163451 0.836549 0.500000 Co\n0.663451 0.336549 0.000000 Co\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.160187 0.160187 0.597101 O\n0.339813 0.339813 0.097101 O\n0.660187 0.660187 0.902899 O\n0.980989 0.333948 0.891251 O\n0.839813 0.839813 0.402899 O\n0.166052 0.519011 0.391251 O\n0.480989 0.833948 0.608749 O\n0.666052 0.019011 0.108749 O\n0.019012 0.666052 0.108749 O\n0.333948 0.980989 0.891251 O\n0.519012 0.166052 0.391251 O\n0.833948 0.480989 0.608749 O\n",
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{
"id": "mp-753585",
"created_at": "2022-09-04T14:43:56.128440Z",
"structure_string": "Li14 Fe2 S9\n1.0\n3.533420 -6.120063 0.000000\n3.533420 6.120063 0.000000\n0.000000 0.000000 9.859764\nLi Fe S\n14 2 9\ndirect\n0.015569 0.671737 0.909199 Li\n0.323592 0.963986 0.590895 Li\n0.036014 0.359607 0.590895 Li\n0.000000 0.000000 0.250757 Li\n0.000000 0.000000 0.749243 Li\n0.328263 0.343832 0.909199 Li\n0.656168 0.984431 0.909199 Li\n0.359607 0.323592 0.409105 Li\n0.640393 0.676408 0.590895 Li\n0.343832 0.015569 0.090801 Li\n0.671737 0.656168 0.090801 Li\n0.963986 0.640393 0.409105 Li\n0.676408 0.036014 0.409105 Li\n0.984431 0.328263 0.090801 Li\n0.333333 0.666667 0.255581 Fe\n0.666667 0.333333 0.744419 Fe\n0.308796 0.967408 0.336628 S\n0.032592 0.341388 0.336628 S\n0.333333 0.666667 0.018068 S\n0.000000 0.000000 0.000000 S\n0.341388 0.308796 0.663372 S\n0.658612 0.691204 0.336628 S\n0.666667 0.333333 0.981932 S\n0.967408 0.658612 0.663372 S\n0.691204 0.032592 0.663372 S\n",
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"updated_at": "2021-11-28T01:36:22.406000Z",
"spacegroup": 147
},
{
"id": "mp-753586",
"created_at": "2022-09-04T14:41:56.104433Z",
"structure_string": "Ca5 Mn8 O13\n1.0\n2.326930 -2.326930 0.000000\n-2.326930 0.000000 -2.326930\n20.694058 20.694058 -18.367129\nCa Mn O\n5 8 13\ndirect\n0.461025 0.922052 0.383077 Ca\n0.537297 0.074592 0.611889 Ca\n0.921790 0.843580 0.765370 Ca\n0.310016 0.620031 0.930048 Ca\n0.615872 0.231744 0.847616 Ca\n0.002425 0.004850 0.007275 Mn\n0.693648 0.387296 0.080944 Mn\n0.385012 0.770024 0.155036 Mn\n0.076522 0.153044 0.229564 Mn\n0.768141 0.536283 0.304424 Mn\n0.153750 0.307499 0.461249 Mn\n0.844958 0.689915 0.534874 Mn\n0.229556 0.459111 0.688667 Mn\n0.347980 0.695961 0.043941 O\n0.039262 0.078524 0.117786 O\n0.730709 0.461419 0.192128 O\n0.422293 0.844586 0.266879 O\n0.113932 0.227865 0.341798 O\n0.808049 0.616099 0.424148 O\n0.190557 0.381114 0.571671 O\n0.499419 0.998838 0.498256 O\n0.884152 0.768304 0.652456 O\n0.575056 0.150112 0.725168 O\n0.268847 0.537694 0.806541 O\n0.962910 0.925820 0.888730 O\n0.656822 0.313644 0.970466 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.35155202144118,
"density_atomic": 0.08035828861027983,
"volume": 323.5509422816896,
"volume_molar": 7.494112759426809,
"formula_full": "Ca5 Mn8 O13",
"formula_reduced": "Ca5Mn8O13",
"formula_anonymous": "A5B8C13",
"energy": -211.36785352000004,
"energy_per_atom": -8.129532827692309,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.09285352,
"band_gap": 0.6032000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0004042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.087000Z",
"spacegroup": 160
},
{
"id": "mp-753587",
"created_at": "2022-09-04T14:45:28.252614Z",
"structure_string": "Li4 V4 C8 O24\n1.0\n-0.000019 4.625621 -0.000009\n-2.839471 -0.000011 12.036863\n7.220620 -0.000031 0.236576\nLi V C O\n4 4 8 24\ndirect\n0.706226 0.414522 0.440798 Li\n0.706233 0.914546 0.440917 Li\n0.206237 0.085451 0.559073 Li\n0.206227 0.585474 0.559214 Li\n0.237719 0.634489 0.090783 V\n0.737710 0.365511 0.909228 V\n0.238181 0.134666 0.090893 V\n0.738116 0.865387 0.909083 V\n0.217263 0.384878 0.119034 C\n0.217398 0.884845 0.119027 C\n0.717398 0.115154 0.880966 C\n0.717263 0.615119 0.880976 C\n0.735974 0.131120 0.363055 C\n0.735903 0.631078 0.363168 C\n0.235900 0.368920 0.636842 C\n0.235980 0.868876 0.636935 C\n0.070830 0.466596 0.073552 O\n0.070989 0.966545 0.073418 O\n0.570997 0.033452 0.926567 O\n0.570829 0.533402 0.926466 O\n0.486019 0.392898 0.158564 O\n0.485998 0.892825 0.158563 O\n0.985996 0.107175 0.841430 O\n0.986023 0.607098 0.841447 O\n0.065179 0.295527 0.107634 O\n0.065083 0.795490 0.107666 O\n0.565089 0.204510 0.892332 O\n0.565186 0.704468 0.892366 O\n0.576453 0.181373 0.259810 O\n0.576341 0.681226 0.259786 O\n0.076334 0.318773 0.740225 O\n0.076452 0.818618 0.740176 O\n0.019141 0.137834 0.344131 O\n0.019028 0.637842 0.344291 O\n0.519024 0.362158 0.655723 O\n0.519134 0.862161 0.655855 O\n0.632070 0.078115 0.482340 O\n0.632010 0.578117 0.482520 O\n0.132010 0.421880 0.517485 O\n0.132058 0.921884 0.517657 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.9166490961360223,
"density_atomic": 0.09873210675039785,
"volume": 405.13670088214553,
"volume_molar": 6.099475599385742,
"formula_full": "Li4 V4 C8 O24",
"formula_reduced": "LiV(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -318.98239769,
"energy_per_atom": -7.974559942250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.69439769,
"band_gap": 1.761,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.550000Z",
"spacegroup": 4
}
]
}