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"results": [
{
"id": "mp-1199484",
"created_at": "2022-09-04T14:44:24.544036Z",
"structure_string": "Li4 Cu8 B4 P8 H8 O40\n1.0\n5.436176 0.000000 0.000000\n0.000000 8.029535 0.000000\n0.000000 0.000000 17.653393\nLi Cu B P H O\n4 8 4 8 8 40\ndirect\n0.259604 0.371133 0.453969 Li\n0.240396 0.628867 0.953969 Li\n0.759604 0.128867 0.546031 Li\n0.740396 0.871133 0.046031 Li\n0.043917 0.671653 0.517594 Cu\n0.456083 0.328347 0.017594 Cu\n0.543917 0.828347 0.482406 Cu\n0.956083 0.171653 0.982406 Cu\n0.031739 0.322822 0.657554 Cu\n0.468261 0.677178 0.157554 Cu\n0.531739 0.177178 0.342446 Cu\n0.968261 0.822822 0.842446 Cu\n0.280997 0.083524 0.764217 B\n0.219003 0.916476 0.264217 B\n0.780997 0.416476 0.235783 B\n0.719003 0.583524 0.735783 B\n0.066723 0.994739 0.406668 P\n0.433277 0.005261 0.906668 P\n0.566723 0.505261 0.593332 P\n0.933277 0.494739 0.093332 P\n0.253567 0.962972 0.618511 P\n0.246433 0.037028 0.118511 P\n0.753567 0.537028 0.381489 P\n0.746433 0.462972 0.881489 P\n0.046392 0.630779 0.680489 H\n0.453608 0.369221 0.180489 H\n0.546392 0.869221 0.319511 H\n0.953608 0.130779 0.819511 H\n0.379137 0.336554 0.760605 H\n0.120863 0.663446 0.260605 H\n0.879137 0.163446 0.239395 H\n0.620863 0.836554 0.739395 H\n0.126936 0.792279 0.608879 O\n0.373064 0.207721 0.108879 O\n0.626936 0.707721 0.391121 O\n0.873064 0.292279 0.891121 O\n0.068423 0.107104 0.606229 O\n0.431577 0.892896 0.106229 O\n0.568423 0.392896 0.393771 O\n0.931577 0.607104 0.893771 O\n0.969945 0.537535 0.708864 O\n0.530055 0.462465 0.208864 O\n0.469945 0.962465 0.291136 O\n0.030055 0.037535 0.791136 O\n0.981296 0.519387 0.433915 O\n0.518704 0.480613 0.933915 O\n0.481296 0.980613 0.566085 O\n0.018704 0.019387 0.066085 O\n0.313968 0.465509 0.559087 O\n0.186032 0.534491 0.059087 O\n0.813968 0.034491 0.440913 O\n0.686032 0.965509 0.940913 O\n0.193420 0.849168 0.450426 O\n0.306580 0.150832 0.950426 O\n0.693420 0.650832 0.549574 O\n0.806580 0.349168 0.049574 O\n0.269957 0.255455 0.736060 O\n0.230043 0.744545 0.236060 O\n0.769957 0.244545 0.263940 O\n0.730043 0.755455 0.763940 O\n0.028196 0.934349 0.322385 O\n0.471804 0.065651 0.822385 O\n0.528196 0.565651 0.677615 O\n0.971804 0.434349 0.177615 O\n0.353438 0.967442 0.702753 O\n0.146562 0.032558 0.202753 O\n0.853438 0.532558 0.297247 O\n0.646562 0.467442 0.797247 O\n0.237038 0.149770 0.406933 O\n0.262962 0.850230 0.906933 O\n0.737038 0.350230 0.593067 O\n0.762962 0.649770 0.093067 O\n",
"nsites": 72,
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"elements": [
"Li",
"Cu",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Cu-H-Li-O-P",
"density": 3.178992918984519,
"density_atomic": 0.09343732626248644,
"volume": 770.5699946693234,
"volume_molar": 6.445112462959882,
"formula_full": "Li4 Cu8 B4 P8 H8 O40",
"formula_reduced": "LiCu2BP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -487.02238212,
"energy_per_atom": -6.764199751666666,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -459.54238212,
"band_gap": 0.6144000000000001,
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"is_magnetic": true,
"total_magnetization": 7.9995852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.525000Z",
"spacegroup": 19
},
{
"id": "mp-1235261",
"created_at": "2022-09-04T14:46:23.983832Z",
"structure_string": "Li1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.711017 0.073678 -0.019469\n0.074760 6.073223 -0.119110\n-0.028675 -0.184967 8.213823\nLi La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.098133 0.215693 0.616159 Li\n0.528536 0.435581 0.739722 La\n0.015420 0.057192 0.246423 La\n0.002310 0.568910 0.483009 Co\n0.487150 0.985203 0.001347 Co\n0.999424 0.480409 0.002931 Sb\n0.510586 0.988139 0.490596 Sb\n0.492735 0.522596 0.249180 Pb\n0.965830 0.904372 0.794245 Pb\n0.608986 0.958332 0.255366 O\n0.099991 0.499715 0.723408 O\n0.402767 0.048043 0.722874 O\n0.927640 0.466327 0.249897 O\n0.217560 0.815786 0.431968 O\n0.691848 0.695705 0.941208 O\n0.781987 0.188674 0.535779 O\n0.275311 0.262765 0.043132 O\n0.306395 0.260957 0.441082 O\n0.772741 0.212967 0.961703 O\n0.679637 0.701651 0.543437 O\n0.182631 0.793484 0.034867 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Li",
"La",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Co-La-Li-O-Pb-Sb",
"density": 7.305077643404476,
"density_atomic": 0.07375755385630901,
"volume": 284.7166005655666,
"volume_molar": 8.164778311021607,
"formula_full": "Li1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "LiLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -145.36960772,
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"energy_uncorrected": -133.84960772,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.0095032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.339000Z",
"spacegroup": 1
},
{
"id": "mp-1233018",
"created_at": "2022-09-04T14:46:23.199349Z",
"structure_string": "Mg1 Mn1 V1 P2 H2 O10\n1.0\n5.443482 -0.139104 0.088769\n-2.124632 7.125847 -0.140559\n-0.604496 -2.066646 4.767889\nMg Mn V P H O\n1 1 1 2 2 10\ndirect\n0.506143 0.002618 0.995008 Mg\n0.005774 0.002060 0.994887 Mn\n0.005927 0.502208 0.995062 V\n0.361456 0.256280 0.632556 P\n0.650261 0.748084 0.356834 P\n0.967674 0.309740 0.322290 H\n0.044227 0.694230 0.668262 H\n0.118756 0.760294 0.875901 O\n0.156867 0.364723 0.667460 O\n0.359846 0.598263 0.251061 O\n0.320483 0.130924 0.306383 O\n0.302806 0.102889 0.773677 O\n0.708781 0.901359 0.215372 O\n0.691073 0.873693 0.683023 O\n0.651938 0.405867 0.738256 O\n0.854748 0.639623 0.321990 O\n0.893240 0.244181 0.114479 O\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Mg",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-Mn-O-P-V",
"density": 3.218515440838183,
"density_atomic": 0.09304178802726502,
"volume": 182.7135995604288,
"volume_molar": 6.472511854818685,
"formula_full": "Mg1 Mn1 V1 P2 H2 O10",
"formula_reduced": "MgMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -128.60832143,
"energy_per_atom": -7.565195378235294,
"energy_above_hull": null,
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"energy_uncorrected": -118.37032143,
"band_gap": 0.8887999999999998,
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"updated_at": "2021-11-28T01:37:29.462000Z",
"spacegroup": 2
},
{
"id": "mp-558736",
"created_at": "2022-09-04T14:40:55.133558Z",
"structure_string": "H12 C4 S4 N4 Cl8 O8\n1.0\n6.406558 0.000000 0.000000\n0.000000 9.701307 0.000000\n0.000000 0.000000 10.018456\nH C S N Cl O\n12 4 4 4 8 8\ndirect\n0.885272 0.843824 0.560556 H\n0.269136 0.750000 0.075917 H\n0.114728 0.156176 0.439444 H\n0.885272 0.656176 0.560556 H\n0.230864 0.250000 0.575917 H\n0.730864 0.250000 0.924083 H\n0.614728 0.343824 0.060556 H\n0.614728 0.156176 0.060556 H\n0.114728 0.343824 0.439444 H\n0.769136 0.750000 0.424083 H\n0.385272 0.656176 0.939444 H\n0.385272 0.843824 0.939444 H\n0.606931 0.250000 0.999812 C\n0.393069 0.750000 0.000188 C\n0.106931 0.250000 0.500188 C\n0.893069 0.750000 0.499812 C\n0.630459 0.750000 0.091810 S\n0.869541 0.250000 0.591810 S\n0.130459 0.750000 0.408190 S\n0.369541 0.250000 0.908190 S\n0.841491 0.750000 0.975014 N\n0.658509 0.250000 0.475014 N\n0.158509 0.250000 0.024986 N\n0.341491 0.750000 0.524986 N\n0.667219 0.397555 0.374520 Cl\n0.167219 0.102445 0.125480 Cl\n0.167219 0.397555 0.125480 Cl\n0.332781 0.602445 0.625480 Cl\n0.832781 0.897555 0.874520 Cl\n0.667219 0.102445 0.374520 Cl\n0.832781 0.602445 0.874520 Cl\n0.332781 0.897555 0.625480 Cl\n0.843293 0.378958 0.661266 O\n0.656707 0.878958 0.161266 O\n0.156707 0.878958 0.338734 O\n0.343293 0.121042 0.838734 O\n0.843293 0.121042 0.661266 O\n0.343293 0.378958 0.838734 O\n0.656707 0.621042 0.161266 O\n0.156707 0.621042 0.338734 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-S",
"density": 1.7495498153626776,
"density_atomic": 0.06423980082793877,
"volume": 622.6669367661465,
"volume_molar": 9.374469849509383,
"formula_full": "H12 C4 S4 N4 Cl8 O8",
"formula_reduced": "H3CSN(ClO)2",
"formula_anonymous": "ABCD2E2F3",
"energy": -201.79276505,
"energy_per_atom": -5.04481912625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:58.797000Z",
"spacegroup": 62
},
{
"id": "mp-1199595",
"created_at": "2022-09-04T14:40:55.204954Z",
"structure_string": "Mn1 Sn4 H24 C8 Se10 N2\n1.0\n-5.172472 5.172472 8.103365\n5.172472 -5.172472 8.103365\n5.172472 5.172472 -8.103365\nMn Sn H C Se N\n1 4 24 8 10 2\ndirect\n0.250000 0.750000 0.500000 Mn\n0.406897 0.667975 0.893342 Sn\n0.774633 0.513555 0.106658 Sn\n0.332025 0.225367 0.738922 Sn\n0.486445 0.593103 0.261078 Sn\n0.044542 0.791089 0.864292 H\n0.926796 0.180250 0.135708 H\n0.208911 0.073204 0.253454 H\n0.819750 0.955458 0.746546 H\n0.023569 0.822791 0.031354 H\n0.791436 0.992214 0.968646 H\n0.177209 0.208564 0.200778 H\n0.007786 0.976431 0.799222 H\n0.856706 0.773725 0.814197 H\n0.959527 0.042508 0.185803 H\n0.226275 0.040473 0.082981 H\n0.957492 0.143294 0.917019 H\n0.913426 0.135161 0.575221 H\n0.559940 0.338205 0.424779 H\n0.864839 0.440060 0.778265 H\n0.661795 0.086574 0.221735 H\n0.802311 0.177104 0.662168 H\n0.514936 0.140143 0.337832 H\n0.822896 0.485064 0.625207 H\n0.859857 0.197689 0.374793 H\n0.716135 0.024702 0.425178 H\n0.599524 0.290958 0.574822 H\n0.975298 0.400476 0.691433 H\n0.709042 0.283865 0.308567 H\n0.979876 0.833478 0.920988 C\n0.912489 0.058888 0.079012 C\n0.166522 0.087511 0.146399 C\n0.941112 0.020124 0.853601 C\n0.799429 0.137942 0.543938 C\n0.594004 0.255492 0.456062 C\n0.862058 0.405996 0.661488 C\n0.744508 0.200571 0.338512 C\n0.391612 0.770715 0.161461 Se\n0.609253 0.230150 0.838539 Se\n0.229285 0.390747 0.620897 Se\n0.769850 0.608388 0.379103 Se\n0.687172 0.687172 0.000000 Se\n0.312828 0.312828 0.000000 Se\n0.312583 0.847618 0.807269 Se\n0.040350 0.505314 0.192731 Se\n0.152382 0.959650 0.464964 Se\n0.494686 0.687417 0.535036 Se\n0.000000 0.000000 0.000000 N\n0.750000 0.250000 0.500000 N\n",
"nsites": 49,
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"elements": [
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"H",
"C",
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"N"
],
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"density": 2.8103157444424074,
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"volume": 867.2048326617136,
"volume_molar": 10.65801953069609,
"formula_full": "Mn1 Sn4 H24 C8 Se10 N2",
"formula_reduced": "MnSn4H24C8(Se5N)2",
"formula_anonymous": "AB2C4D8E10F24",
"energy": -247.96217121000004,
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"updated_at": "2021-11-28T01:34:59.834000Z",
"spacegroup": 82
},
{
"id": "mp-1227445",
"created_at": "2022-09-04T14:43:59.770355Z",
"structure_string": "Ba1 Sr1 Nd1 Tl1 Cu2 O7\n1.0\n3.888195 0.000000 0.000000\n0.000000 3.917983 0.000000\n0.000000 0.040074 12.627548\nBa Sr Nd Tl Cu O\n1 1 1 1 2 7\ndirect\n0.500000 0.484245 0.797747 Ba\n0.500000 0.483370 0.207451 Sr\n0.500000 0.496592 0.495378 Nd\n0.000000 0.913817 0.007995 Tl\n0.000000 0.994559 0.631708 Cu\n0.000000 0.995722 0.354422 Cu\n0.500000 0.994790 0.617054 O\n0.000000 0.494681 0.617815 O\n0.500000 0.996399 0.372786 O\n0.000000 0.495199 0.371446 O\n0.000000 0.994043 0.839104 O\n0.000000 0.005687 0.175142 O\n0.500000 0.569896 0.011953 O\n",
"nsites": 13,
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"elements": [
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"Sr",
"Nd",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Nd-O-Sr-Tl",
"density": 7.015012059874296,
"density_atomic": 0.06757930787291952,
"volume": 192.36657505350655,
"volume_molar": 8.911219942240933,
"formula_full": "Ba1 Sr1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrNdTlCu2O7",
"formula_anonymous": "ABCDE2F7",
"energy": -82.18422973999999,
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"updated_at": "2021-11-28T01:36:12.058000Z",
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{
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{
"id": "mp-1234147",
"created_at": "2022-09-04T14:44:24.937302Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.483499 -0.091393 -0.095445\n4.288039 -7.630178 -0.033255\n4.314250 -2.572225 -7.236789\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.751751 0.137998 0.357073 Mg\n0.067689 0.639706 0.649470 Ti\n0.427739 0.852706 0.861413 Ti\n0.942751 0.363045 0.346448 Ti\n0.998573 0.998508 0.988166 Fe\n0.490706 0.517520 0.500084 Fe\n0.552766 0.151687 0.147733 Co\n0.269165 0.244831 0.546444 P\n0.235711 0.955874 0.249797 P\n0.257435 0.544032 0.949427 P\n0.747599 0.458346 0.044607 P\n0.749335 0.040714 0.751881 P\n0.752860 0.742335 0.465903 P\n0.034660 0.105128 0.312864 O\n0.074266 0.495888 0.107484 O\n0.108422 0.298657 0.478285 O\n0.236826 0.085798 0.737519 O\n0.471378 0.186254 0.403233 O\n0.267836 0.407144 0.576319 O\n0.222201 0.934418 0.090531 O\n0.259247 0.760422 0.408069 O\n0.564700 0.611503 0.006398 O\n0.266934 0.569580 0.756316 O\n0.777116 0.255688 0.071611 O\n0.563901 0.996696 0.828058 O\n0.402507 0.011981 0.195415 O\n0.226064 0.740201 0.939151 O\n0.723567 0.433617 0.245251 O\n0.440828 0.394621 0.981173 O\n0.725638 0.226756 0.578031 O\n0.783462 0.061413 0.895227 O\n0.730443 0.597084 0.431677 O\n0.572551 0.806488 0.622866 O\n0.784090 0.915704 0.286459 O\n0.933743 0.654562 0.519270 O\n0.928261 0.504242 0.893195 O\n0.922898 0.884570 0.677148 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Ti",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Ti",
"density": 3.2591833009469666,
"density_atomic": 0.07994745998310299,
"volume": 462.8039465896728,
"volume_molar": 7.532623001747382,
"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -300.49359403,
"energy_per_atom": -8.121448487297297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.85559403,
"band_gap": 0.1192000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.754000Z",
"spacegroup": 1
}
]
}