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{
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"results": [
{
"id": "mp-1196928",
"created_at": "2022-09-04T14:46:09.695972Z",
"structure_string": "Mg2 Zr2 P4 H16 O24\n1.0\n5.359734 0.000000 0.000000\n-0.070144 9.519024 0.000000\n-0.273196 -1.201829 9.634457\nMg Zr P H O\n2 2 4 16 24\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.746390 0.251705 0.509895 Zr\n0.253610 0.748295 0.490105 Zr\n0.735573 0.549891 0.318704 P\n0.264427 0.450109 0.681296 P\n0.768067 0.938727 0.678371 P\n0.231933 0.061273 0.321629 P\n0.558206 0.092708 0.124997 H\n0.441794 0.907292 0.875003 H\n0.796489 0.175410 0.194071 H\n0.203511 0.824590 0.805929 H\n0.858437 0.741362 0.057734 H\n0.141563 0.258638 0.942266 H\n0.904691 0.837086 0.200585 H\n0.095309 0.162914 0.799415 H\n0.933566 0.551550 0.866627 H\n0.066434 0.448450 0.133373 H\n0.725082 0.640971 0.800246 H\n0.274918 0.359029 0.199754 H\n0.672042 0.236631 0.976089 H\n0.327958 0.763369 0.023911 H\n0.589763 0.278943 0.825807 H\n0.410237 0.721057 0.174193 H\n0.683389 0.410853 0.381397 O\n0.316611 0.589147 0.618603 O\n0.765186 0.516083 0.160977 O\n0.234814 0.483917 0.839023 O\n0.516814 0.654719 0.349728 O\n0.483186 0.345281 0.650272 O\n0.977407 0.622247 0.384124 O\n0.022593 0.377753 0.615876 O\n0.995324 0.844294 0.634099 O\n0.004676 0.155706 0.365901 O\n0.740337 0.945038 0.836753 O\n0.259663 0.054962 0.163247 O\n0.529620 0.873126 0.602939 O\n0.470380 0.126874 0.397061 O\n0.813164 0.090673 0.639612 O\n0.186836 0.909327 0.360388 O\n0.727312 0.130814 0.104096 O\n0.272688 0.869186 0.895904 O\n0.852472 0.839218 0.103334 O\n0.147528 0.160782 0.896666 O\n0.774257 0.603851 0.886124 O\n0.225743 0.396149 0.113876 O\n0.655991 0.315195 0.918596 O\n0.344009 0.684805 0.081404 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 2.5507678340418973,
"density_atomic": 0.09765136904267278,
"volume": 491.54456789053745,
"volume_molar": 6.166980370104568,
"formula_full": "Mg2 Zr2 P4 H16 O24",
"formula_reduced": "MgZrP2(H2O3)4",
"formula_anonymous": "ABC2D8E12",
"energy": -321.47848601,
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"updated_at": "2021-11-28T01:37:28.577000Z",
"spacegroup": 2
},
{
"id": "mp-766696",
"created_at": "2022-09-04T14:46:09.707858Z",
"structure_string": "Li12 Fe4 P4 C4 O28\n1.0\n6.440380 0.000000 0.000000\n0.000000 9.479640 0.000000\n0.000000 4.285462 8.794494\nLi Fe P C O\n12 4 4 4 28\ndirect\n0.248678 0.101092 0.564245 Li\n0.251322 0.101092 0.064245 Li\n0.486594 0.284349 0.740150 Li\n0.013406 0.284349 0.240150 Li\n0.745794 0.351388 0.933533 Li\n0.754206 0.351388 0.433533 Li\n0.245794 0.648612 0.566467 Li\n0.254206 0.648612 0.066467 Li\n0.986594 0.715651 0.759850 Li\n0.513406 0.715651 0.259850 Li\n0.748678 0.898908 0.935755 Li\n0.751322 0.898908 0.435755 Li\n0.999738 0.267443 0.737626 Fe\n0.500262 0.267443 0.237626 Fe\n0.499738 0.732557 0.762374 Fe\n0.000262 0.732557 0.262374 Fe\n0.250850 0.408561 0.935685 P\n0.249150 0.408561 0.435685 P\n0.750850 0.591439 0.564315 P\n0.749150 0.591439 0.064315 P\n0.753132 0.040750 0.628484 C\n0.746868 0.040750 0.128484 C\n0.253132 0.959250 0.871516 C\n0.246868 0.959250 0.371516 C\n0.757512 0.071208 0.987854 O\n0.742488 0.071208 0.487854 O\n0.246930 0.105858 0.765090 O\n0.768140 0.151801 0.672193 O\n0.253070 0.105858 0.265090 O\n0.731860 0.151801 0.172193 O\n0.058572 0.312056 0.926153 O\n0.440408 0.308900 0.934720 O\n0.059592 0.308900 0.434720 O\n0.441428 0.312056 0.426153 O\n0.747232 0.423686 0.697010 O\n0.251503 0.421554 0.589524 O\n0.752768 0.423686 0.197010 O\n0.248497 0.421554 0.089524 O\n0.751503 0.578446 0.910476 O\n0.247232 0.576314 0.802990 O\n0.748497 0.578446 0.410476 O\n0.252768 0.576314 0.302990 O\n0.940408 0.691100 0.565280 O\n0.558572 0.687944 0.573847 O\n0.941428 0.687944 0.073847 O\n0.559592 0.691100 0.065280 O\n0.268140 0.848199 0.827807 O\n0.746930 0.894142 0.734910 O\n0.231860 0.848199 0.327807 O\n0.753070 0.894142 0.234910 O\n0.257512 0.928792 0.512146 O\n0.242488 0.928792 0.012146 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
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"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.8656552412925356,
"density_atomic": 0.09684766385278105,
"volume": 536.9257030200092,
"volume_molar": 6.21815800240087,
"formula_full": "Li12 Fe4 P4 C4 O28",
"formula_reduced": "Li3FePCO7",
"formula_anonymous": "ABCD3E7",
"energy": -374.55447378,
"energy_per_atom": -7.202970649615385,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -346.29447378,
"band_gap": 4.2013,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.753000Z",
"spacegroup": 14
},
{
"id": "mp-7148",
"created_at": "2022-09-04T14:46:09.709176Z",
"structure_string": "K2 Sr1 Ta2 O7\n1.0\n-2.008936 2.008936 11.044356\n2.008936 -2.008936 11.044356\n2.008936 2.008936 -11.044356\nK Sr Ta O\n2 1 2 7\ndirect\n0.806830 0.806830 0.000000 K\n0.193170 0.193170 0.000000 K\n0.000000 0.000000 0.000000 Sr\n0.596066 0.596066 0.000000 Ta\n0.403934 0.403934 0.000000 Ta\n0.500000 0.500000 0.000000 O\n0.319089 0.319089 0.000000 O\n0.680911 0.680911 0.000000 O\n0.912617 0.412617 0.500000 O\n0.412617 0.912617 0.500000 O\n0.587383 0.087383 0.500000 O\n0.087383 0.587383 0.500000 O\n",
"nsites": 12,
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"elements": [
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"Sr",
"Ta",
"O"
],
"chemical_system": "K-O-Sr-Ta",
"density": 5.95797116278066,
"density_atomic": 0.06730520554626399,
"volume": 178.29230150335826,
"volume_molar": 8.947511133979859,
"formula_full": "K2 Sr1 Ta2 O7",
"formula_reduced": "K2SrTa2O7",
"formula_anonymous": "AB2C2D7",
"energy": -100.08327579,
"energy_per_atom": -8.3402729825,
"energy_above_hull": null,
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"energy_uncorrected": -95.27427579,
"band_gap": 2.0748,
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"updated_at": "2021-11-28T01:37:21.870000Z",
"spacegroup": 139
},
{
"id": "mp-1211243",
"created_at": "2022-09-04T14:46:09.712242Z",
"structure_string": "K2 Lu2 Be2 F12\n1.0\n0.000000 -5.731754 0.000000\n-5.879420 0.000000 2.507600\n0.002971 0.000000 -7.005007\nK Lu Be F\n2 2 2 12\ndirect\n0.750000 0.071138 0.203162 K\n0.250000 0.928862 0.796838 K\n0.750000 0.390549 0.821730 Lu\n0.250000 0.609451 0.178270 Lu\n0.750000 0.766141 0.535576 Be\n0.250000 0.233859 0.464424 Be\n0.969187 0.765017 0.401507 F\n0.030813 0.234983 0.598493 F\n0.469187 0.234983 0.598493 F\n0.530813 0.765017 0.401507 F\n0.750000 0.558219 0.595226 F\n0.250000 0.441781 0.404774 F\n0.998938 0.674978 0.966018 F\n0.001062 0.325022 0.033982 F\n0.498938 0.325022 0.033982 F\n0.501062 0.674978 0.966018 F\n0.750000 0.990356 0.738251 F\n0.250000 0.009644 0.261749 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Lu",
"Be",
"F"
],
"chemical_system": "Be-F-K-Lu",
"density": 4.742905323611013,
"density_atomic": 0.07626415639249988,
"volume": 236.02175453644946,
"volume_molar": 7.896423490225929,
"formula_full": "K2 Lu2 Be2 F12",
"formula_reduced": "KLuBeF6",
"formula_anonymous": "ABCD6",
"energy": -111.99978244,
"energy_per_atom": -6.222210135555556,
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"updated_at": "2021-11-28T01:37:23.248000Z",
"spacegroup": 11
},
{
"id": "mp-1100618",
"created_at": "2022-09-04T14:46:09.714971Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.447968 19.369730 0.000000\n-1.447968 19.369730 0.000000\n0.000000 0.164711 5.180588\nLi Mn Co O\n9 2 5 16\ndirect\n0.433929 0.433929 0.200236 Li\n0.313582 0.313582 0.554909 Li\n0.188063 0.188063 0.937617 Li\n0.063815 0.063815 0.309946 Li\n0.933788 0.933788 0.698519 Li\n0.814472 0.814472 0.054591 Li\n0.688010 0.688010 0.436132 Li\n0.564034 0.564034 0.808985 Li\n0.874646 0.874646 0.376334 Li\n0.999482 0.999482 0.002293 Mn\n0.498812 0.498812 0.502275 Mn\n0.750509 0.750509 0.749218 Co\n0.625336 0.625336 0.123695 Co\n0.374733 0.374733 0.874744 Co\n0.251028 0.251028 0.249059 Co\n0.125465 0.125465 0.623893 Co\n0.470398 0.470398 0.874522 O\n0.348282 0.348282 0.166992 O\n0.221556 0.221556 0.591655 O\n0.096493 0.096493 0.969099 O\n0.969381 0.969381 0.373273 O\n0.847673 0.847673 0.734947 O\n0.721705 0.721705 0.093908 O\n0.596014 0.596014 0.467736 O\n0.401651 0.401651 0.581419 O\n0.279416 0.279416 0.903718 O\n0.153591 0.153591 0.277599 O\n0.028399 0.028399 0.628893 O\n0.902064 0.902064 0.014905 O\n0.780590 0.780590 0.405973 O\n0.654314 0.654314 0.780823 O\n0.528770 0.528770 0.132091 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.13139474489038,
"density_atomic": 0.11011802062094952,
"volume": 290.59730477857977,
"volume_molar": 5.468805855791338,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.50506764,
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"spacegroup": 8
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{
"id": "mp-1110568",
"created_at": "2022-09-04T14:46:09.718209Z",
"structure_string": "Na3 Ir1 F6\n1.0\n0.000000 4.197925 4.197925\n4.197925 0.000000 4.197925\n4.197925 4.197925 0.000000\nNa Ir F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ir\n0.240719 0.240719 0.759281 F\n0.240719 0.759281 0.759281 F\n0.759281 0.759281 0.240719 F\n0.240719 0.759281 0.240719 F\n0.759281 0.240719 0.759281 F\n0.759281 0.240719 0.240719 F\n",
"nsites": 10,
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],
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"volume": 147.95649048388162,
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"formula_full": "Na3 Ir1 F6",
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"formula_anonymous": "AB3C6",
"energy": -48.24906137,
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"spacegroup": 225
},
{
"id": "mp-1030518",
"created_at": "2022-09-04T14:46:09.717747Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.652085 -2.861495 0.000000\n1.652085 2.861495 0.000000\n0.000000 0.000000 37.594596\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333333 0.666667 0.708370 Te\n0.333333 0.666667 0.606738 Te\n0.333333 0.666667 0.093902 Mo\n0.666667 0.333333 0.657567 Mo\n0.333333 0.666667 0.469648 W\n0.666667 0.333333 0.281798 W\n0.666667 0.333333 0.049275 Se\n0.666667 0.333333 0.138566 Se\n0.333333 0.666667 0.322599 S\n0.666667 0.333333 0.428853 S\n0.666667 0.333333 0.510439 S\n0.333333 0.666667 0.240994 S\n",
"nsites": 12,
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"elements": [
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"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.143182691799519,
"density_atomic": 0.033759845370446344,
"volume": 355.45186502853187,
"volume_molar": 17.838176371719502,
"formula_full": "Te2 Mo2 W2 Se2 S4",
"formula_reduced": "TeMoWSeS2",
"formula_anonymous": "ABCDE2",
"energy": -88.33663530999999,
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"updated_at": "2021-11-28T01:37:22.894000Z",
"spacegroup": 156
},
{
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