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{
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"results": [
{
"id": "mp-776506",
"created_at": "2022-09-04T14:40:52.996485Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.433818 0.000000 0.000000\n-2.020538 7.114042 0.000000\n-1.086446 -1.308714 14.345005\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.856481 0.417012 0.248160 Li\n0.817811 0.248372 0.415864 Li\n0.518862 0.094662 0.915732 Li\n0.481138 0.905338 0.084268 Li\n0.182189 0.751628 0.584136 Li\n0.143519 0.582988 0.751840 Li\n0.000000 0.500000 0.000000 Mn\n0.663126 0.667085 0.667234 Mn\n0.336874 0.332915 0.332766 Mn\n0.000000 0.000000 0.000000 V\n0.664373 0.168358 0.667698 V\n0.335627 0.831642 0.332302 V\n0.806012 0.671271 0.438266 P\n0.864850 0.995139 0.226396 P\n0.475559 0.340086 0.107831 P\n0.524441 0.659914 0.892169 P\n0.135150 0.004861 0.773604 P\n0.193988 0.328729 0.561734 P\n0.944711 0.220007 0.881548 H\n0.718183 0.442675 0.786573 H\n0.386816 0.104834 0.450467 H\n0.613184 0.895166 0.549533 H\n0.281817 0.557325 0.213427 H\n0.055289 0.779993 0.118452 H\n0.867000 0.043900 0.123708 O\n0.944788 0.177326 0.293678 O\n0.951527 0.130808 0.756213 O\n0.908538 0.215218 0.569614 O\n0.901319 0.221287 0.947155 O\n0.767677 0.434772 0.098767 O\n0.728370 0.489515 0.370153 O\n0.803569 0.623118 0.540419 O\n0.767433 0.440990 0.721167 O\n0.374463 0.158526 0.036602 O\n0.475561 0.277716 0.207832 O\n0.440935 0.106215 0.386540 O\n0.686805 0.521131 0.904307 O\n0.620074 0.795559 0.419951 O\n0.421679 0.115996 0.766933 O\n0.578321 0.884004 0.233067 O\n0.379926 0.204441 0.580049 O\n0.313195 0.478869 0.095693 O\n0.559065 0.893785 0.613460 O\n0.524439 0.722284 0.792168 O\n0.625537 0.841474 0.963398 O\n0.232567 0.559010 0.278833 O\n0.196431 0.376882 0.459581 O\n0.271630 0.510485 0.629847 O\n0.232323 0.565228 0.901233 O\n0.098681 0.778713 0.052845 O\n0.091462 0.784782 0.430386 O\n0.048473 0.869192 0.243787 O\n0.055212 0.822674 0.706322 O\n0.133000 0.956100 0.876292 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.0878174021541787,
"density_atomic": 0.09738039748887109,
"volume": 554.5263871629942,
"volume_molar": 6.1841406641292735,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -397.04156932,
"energy_per_atom": -7.352621654074074,
"energy_above_hull": null,
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"energy_uncorrected": -366.32756932,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 17.9999117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.256000Z",
"spacegroup": 2
},
{
"id": "mp-1173717",
"created_at": "2022-09-04T14:40:57.469171Z",
"structure_string": "Na8 Al6 Si6 C2 N2 O26\n1.0\n6.361148 -6.362367 0.000000\n6.361148 6.362367 0.000000\n0.000000 0.000000 9.188489\nNa Al Si C N O\n8 6 6 2 2 26\ndirect\n0.808524 0.691386 0.197251 Na\n0.191476 0.308614 0.197251 Na\n0.311081 0.810969 0.303619 Na\n0.688919 0.189031 0.303619 Na\n0.691386 0.808524 0.697251 Na\n0.308614 0.191476 0.697251 Na\n0.189031 0.688919 0.803619 Na\n0.810969 0.311081 0.803619 Na\n0.750856 0.000178 0.000216 Al\n0.500000 0.500000 0.249865 Al\n0.999822 0.249144 0.500216 Al\n0.000178 0.750856 0.500216 Al\n0.500000 0.500000 0.749865 Al\n0.249144 0.999822 0.000216 Al\n0.499857 0.748580 0.999860 Si\n0.000000 0.000000 0.250057 Si\n0.251420 0.500143 0.499860 Si\n0.748580 0.499857 0.499860 Si\n0.000000 0.000000 0.750057 Si\n0.500143 0.251420 0.999860 Si\n0.000000 0.500000 0.999994 C\n0.500000 0.000000 0.499994 C\n0.500000 0.000000 0.369356 N\n0.000000 0.500000 0.869356 N\n0.355528 0.845363 0.052204 O\n0.644472 0.154637 0.052204 O\n0.555505 0.649948 0.139986 O\n0.444495 0.350052 0.139986 O\n0.000000 0.500000 0.134077 O\n0.859550 0.944295 0.150242 O\n0.140450 0.055705 0.150242 O\n0.055022 0.858956 0.349236 O\n0.944978 0.141044 0.349236 O\n0.349512 0.554777 0.358953 O\n0.650488 0.445223 0.358953 O\n0.846799 0.643229 0.446757 O\n0.153201 0.356771 0.446757 O\n0.154637 0.644472 0.552204 O\n0.845363 0.355528 0.552204 O\n0.649948 0.555505 0.639986 O\n0.350052 0.444495 0.639986 O\n0.500000 0.000000 0.634077 O\n0.944295 0.859550 0.650242 O\n0.055705 0.140450 0.650242 O\n0.858956 0.055022 0.849236 O\n0.141044 0.944978 0.849236 O\n0.445223 0.650488 0.858953 O\n0.554777 0.349512 0.858953 O\n0.643229 0.846799 0.946757 O\n0.356771 0.153201 0.946757 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Na",
"Al",
"Si",
"C",
"N",
"O"
],
"chemical_system": "Al-C-N-Na-O-Si",
"density": 2.193221176163981,
"density_atomic": 0.06722668431376777,
"volume": 743.7522839388375,
"volume_molar": 8.957961888902334,
"formula_full": "Na8 Al6 Si6 C2 N2 O26",
"formula_reduced": "Na4Al3Si3CNO13",
"formula_anonymous": "ABC3D3E4F13",
"energy": -371.75445802,
"energy_per_atom": -7.4350891604000005,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -353.17045802,
"band_gap": 4.369400000000001,
"is_gap_direct": true,
"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.678000Z",
"spacegroup": 37
},
{
"id": "mp-1192921",
"created_at": "2022-09-04T14:40:51.733462Z",
"structure_string": "Sn2 H14 C4 Se2 Cl2 O6\n1.0\n-7.129460 0.000000 0.000000\n1.867686 7.543935 0.000000\n-0.456596 -2.410618 -7.628655\nSn H C Se Cl O\n2 14 4 2 2 6\ndirect\n0.220392 0.922961 0.832416 Sn\n0.779608 0.077039 0.167584 Sn\n0.716376 0.513596 0.614520 H\n0.283624 0.486404 0.385480 H\n0.198271 0.718588 0.052346 H\n0.801729 0.281412 0.947654 H\n0.021701 0.603427 0.875920 H\n0.978299 0.396573 0.124080 H\n0.272929 0.597467 0.838912 H\n0.727071 0.402533 0.161088 H\n0.415888 0.204677 0.722189 H\n0.584112 0.795323 0.277811 H\n0.184292 0.246233 0.804106 H\n0.815708 0.753767 0.195894 H\n0.381122 0.290124 0.954941 H\n0.618878 0.709876 0.045059 H\n0.171771 0.678608 0.911100 C\n0.828229 0.321392 0.088900 C\n0.312990 0.203143 0.828805 C\n0.687010 0.796857 0.171195 C\n0.723275 0.833719 0.687087 Se\n0.276725 0.166281 0.312913 Se\n0.175180 0.767111 0.506024 Cl\n0.824820 0.232889 0.493976 Cl\n0.907289 0.926355 0.843310 O\n0.092711 0.073645 0.156690 O\n0.643362 0.595992 0.697590 O\n0.356638 0.404008 0.302410 O\n0.551511 0.920986 0.813009 O\n0.448489 0.079014 0.186991 O\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Sn",
"H",
"C",
"Se",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Se-Sn",
"density": 2.527009710963037,
"density_atomic": 0.07311705750446085,
"volume": 410.3009752296133,
"volume_molar": 8.23630075599335,
"formula_full": "Sn2 H14 C4 Se2 Cl2 O6",
"formula_reduced": "SnH7C2SeClO3",
"formula_anonymous": "ABCD2E3F7",
"energy": -153.04770144,
"energy_per_atom": -5.101590048,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -147.69770144,
"band_gap": 4.432,
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"updated_at": "2021-11-28T01:35:21.281000Z",
"spacegroup": 2
},
{
"id": "mp-1223552",
"created_at": "2022-09-04T14:40:03.071035Z",
"structure_string": "K1 Na1 Ca1 Mg5 Si8 O24\n1.0\n-0.015984 -0.000077 5.319597\n-9.852017 -0.000885 2.624919\n4.925212 -9.150491 -1.312305\nK Na Ca Mg Si O\n1 1 1 5 8 24\ndirect\n0.968944 0.515508 0.002524 K\n0.500041 0.723306 0.446827 Na\n0.500295 0.278595 0.558341 Ca\n0.500435 0.906064 0.811676 Mg\n0.500444 0.092956 0.185667 Mg\n0.999125 0.999568 0.998727 Mg\n0.000120 0.818741 0.636626 Mg\n0.999949 0.178339 0.356138 Mg\n0.701541 0.187710 0.830147 Si\n0.700442 0.357654 0.170026 Si\n0.299776 0.813109 0.170227 Si\n0.298717 0.643112 0.829939 Si\n0.193341 0.112978 0.656576 Si\n0.195169 0.455024 0.342727 Si\n0.804984 0.888424 0.343463 Si\n0.806844 0.543900 0.655970 Si\n0.407759 0.221748 0.763867 O\n0.404843 0.451771 0.232501 O\n0.596021 0.780881 0.231970 O\n0.593154 0.542945 0.764375 O\n0.270091 0.949669 0.658746 O\n0.276346 0.290436 0.347004 O\n0.723434 0.056957 0.347273 O\n0.729788 0.709400 0.658329 O\n0.314983 0.086955 0.999894 O\n0.685993 0.912028 0.999944 O\n0.786604 0.021461 0.824309 O\n0.787074 0.196362 0.175649 O\n0.212790 0.980008 0.175955 O\n0.213343 0.803339 0.823900 O\n0.201851 0.122802 0.508947 O\n0.198015 0.606745 0.495531 O\n0.801322 0.888625 0.495478 O\n0.797801 0.386235 0.509082 O\n0.898389 0.213758 0.737713 O\n0.905865 0.469090 0.258380 O\n0.093477 0.789731 0.257791 O\n0.100857 0.525196 0.738388 O\n0.701468 0.327980 0.999692 O\n0.301564 0.672188 0.999683 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"K",
"Na",
"Ca",
"Mg",
"Si",
"O"
],
"chemical_system": "Ca-K-Mg-Na-O-Si",
"density": 2.8842917527667042,
"density_atomic": 0.08347156022686972,
"volume": 479.2051315595739,
"volume_molar": 7.2146018879151805,
"formula_full": "K1 Na1 Ca1 Mg5 Si8 O24",
"formula_reduced": "KNaCaMg5(SiO3)8",
"formula_anonymous": "ABCD5E8F24",
"energy": -297.88881289,
"energy_per_atom": -7.44722032225,
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"updated_at": "2021-11-28T01:34:45.609000Z",
"spacegroup": 1
},
{
"id": "mp-1226362",
"created_at": "2022-09-04T14:40:52.149186Z",
"structure_string": "Cu6 Te2 Mo2 H2 Cl4 O15\n1.0\n6.204700 0.003196 0.484020\n0.368811 6.378141 0.951390\n0.049991 0.045575 12.128534\nCu Te Mo H Cl O\n6 2 2 2 4 15\ndirect\n0.339950 0.467296 0.105280 Cu\n0.659190 0.531454 0.894425 Cu\n0.011658 0.101547 0.106340 Cu\n0.989029 0.897112 0.893971 Cu\n0.328712 0.963544 0.305636 Cu\n0.666527 0.045478 0.693878 Cu\n0.166459 0.385611 0.840381 Te\n0.832528 0.613135 0.158208 Te\n0.151285 0.951712 0.607987 Mo\n0.848824 0.040031 0.393073 Mo\n0.913767 0.556804 0.405191 H\n0.994120 0.605815 0.516559 H\n0.343265 0.534244 0.280032 Cl\n0.657485 0.464067 0.720371 Cl\n0.482409 0.044153 0.133334 Cl\n0.513995 0.955110 0.865073 Cl\n0.633961 0.545391 0.058071 O\n0.365017 0.454672 0.940572 O\n0.196665 0.681522 0.640119 O\n0.810946 0.309816 0.352920 O\n0.016052 0.172711 0.942165 O\n0.983779 0.826843 0.057516 O\n0.169892 0.997643 0.446624 O\n0.838282 0.033107 0.555261 O\n0.028376 0.976572 0.261744 O\n0.971904 0.017399 0.738723 O\n0.598988 0.941772 0.369024 O\n0.388885 0.075552 0.629973 O\n0.042413 0.391869 0.124300 O\n0.956568 0.606962 0.875071 O\n0.898870 0.659554 0.457479 O\n",
"nsites": 31,
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"elements": [
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"Te",
"Mo",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-Mo-O-Te",
"density": 4.19739499320893,
"density_atomic": 0.06464384148745272,
"volume": 479.55070872477546,
"volume_molar": 9.3158769983818,
"formula_full": "Cu6 Te2 Mo2 H2 Cl4 O15",
"formula_reduced": "Cu6Te2Mo2H2Cl4O15",
"formula_anonymous": "A2B2C2D4E6F15",
"energy": -181.34604735,
"energy_per_atom": -5.84987249516129,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:01.535000Z",
"spacegroup": 1
},
{
"id": "mp-1233082",
"created_at": "2022-09-04T14:40:52.119072Z",
"structure_string": "K2 Mg1 Zn4 P4 H2 O16\n1.0\n-5.185320 -0.000790 -0.977407\n2.951122 -8.518455 -1.280692\n-0.151873 0.133903 9.627601\nK Mg Zn P H O\n2 1 4 4 2 16\ndirect\n0.393410 0.694165 0.656563 K\n0.606590 0.305835 0.343437 K\n0.500000 0.500000 0.000000 Mg\n0.223929 0.612809 0.220866 Zn\n0.776071 0.387191 0.779134 Zn\n0.681492 0.885564 0.111440 Zn\n0.318508 0.114436 0.888560 Zn\n0.088611 0.761341 0.942165 P\n0.911389 0.238659 0.057835 P\n0.842389 0.751848 0.393828 P\n0.157611 0.248152 0.606172 P\n0.978722 0.932007 0.604359 H\n0.021278 0.067993 0.395641 H\n0.944099 0.399665 0.153756 O\n0.055901 0.600335 0.846244 O\n0.272903 0.781650 0.097840 O\n0.727097 0.218350 0.902160 O\n0.751864 0.109974 0.126477 O\n0.248136 0.890026 0.873523 O\n0.804792 0.771509 0.957272 O\n0.195207 0.228491 0.042728 O\n0.574390 0.611952 0.342634 O\n0.425610 0.388048 0.657366 O\n0.843589 0.888560 0.315246 O\n0.156411 0.111440 0.684754 O\n0.090777 0.697808 0.388206 O\n0.909223 0.302192 0.611794 O\n0.858445 0.818886 0.560345 O\n0.141555 0.181114 0.439655 O\n",
"nsites": 29,
"nelements": 6,
"elements": [
"K",
"Mg",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mg-O-P-Zn",
"density": 2.9130271952645477,
"density_atomic": 0.06819176794966804,
"volume": 425.2712735268095,
"volume_molar": 8.831184380561755,
"formula_full": "K2 Mg1 Zn4 P4 H2 O16",
"formula_reduced": "K2MgZn4P4(HO8)2",
"formula_anonymous": "AB2C2D4E4F16",
"energy": -181.20969655,
"energy_per_atom": -6.248610225862069,
"energy_above_hull": null,
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"energy_uncorrected": -170.21769655,
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"updated_at": "2021-11-28T01:35:00.340000Z",
"spacegroup": 2
},
{
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{
"id": "mp-1212771",
"created_at": "2022-09-04T14:40:52.751676Z",
"structure_string": "La2 H46 C8 N12 Cl8 O20\n1.0\n0.000203 -6.901308 0.000092\n-8.868127 3.450862 -0.000247\n-0.000399 0.000329 -16.964309\nLa H C N Cl O\n2 46 8 12 8 20\ndirect\n0.733745 0.000010 0.852146 La\n0.266278 0.999991 0.352156 La\n0.805158 0.647905 0.548710 H\n0.194831 0.352059 0.048702 H\n0.842761 0.647920 0.048707 H\n0.157239 0.352080 0.548702 H\n0.531802 0.407427 0.753339 H\n0.468203 0.592581 0.253333 H\n0.875597 0.407406 0.253363 H\n0.124396 0.592603 0.753339 H\n0.246800 0.201991 0.629200 H\n0.753202 0.798014 0.129188 H\n0.955119 0.201978 0.129182 H\n0.044867 0.798034 0.629189 H\n0.614888 0.458242 0.877453 H\n0.385121 0.541750 0.377444 H\n0.843348 0.458262 0.377455 H\n0.156658 0.541751 0.877450 H\n0.866629 0.908253 0.486703 H\n0.133294 0.091761 0.986701 H\n0.041507 0.908213 0.986669 H\n0.958551 0.091799 0.486677 H\n0.848152 0.803234 0.676071 H\n0.151843 0.196758 0.176065 H\n0.955119 0.803223 0.176084 H\n0.044894 0.196793 0.676090 H\n0.725408 0.470389 0.003617 H\n0.274592 0.529600 0.503606 H\n0.744976 0.470384 0.503610 H\n0.255014 0.529588 0.003604 H\n0.527764 0.550702 0.689070 H\n0.472232 0.449313 0.189066 H\n0.022946 0.550686 0.189067 H\n0.977049 0.449334 0.689064 H\n0.216453 0.087478 0.819097 H\n0.783579 0.912510 0.319099 H\n0.871065 0.087428 0.319081 H\n0.128968 0.912571 0.819086 H\n0.449074 0.089482 0.527060 H\n0.550914 0.910514 0.027069 H\n0.640398 0.089452 0.027062 H\n0.359574 0.910535 0.527060 H\n0.505154 0.909831 0.686921 H\n0.494821 0.090178 0.186925 H\n0.404672 0.909858 0.186933 H\n0.595296 0.090137 0.686924 H\n0.909786 0.000060 0.569153 H\n0.090194 0.999904 0.069148 H\n0.648123 0.626549 0.796357 C\n0.351876 0.373440 0.296351 C\n0.978442 0.626552 0.296349 C\n0.021572 0.373475 0.796351 C\n0.770562 0.660901 0.934589 C\n0.229441 0.339087 0.434581 C\n0.890357 0.660913 0.434587 C\n0.109639 0.339059 0.934575 C\n0.668285 0.574927 0.871084 N\n0.331718 0.425070 0.371087 N\n0.906637 0.574934 0.371087 N\n0.093371 0.425076 0.871076 N\n0.790607 0.585135 0.998268 N\n0.209394 0.414874 0.498265 N\n0.794506 0.585124 0.498268 N\n0.205499 0.414865 0.998265 N\n0.553058 0.517927 0.743825 N\n0.446919 0.482073 0.243826 N\n0.964855 0.517902 0.243826 N\n0.035106 0.482120 0.743816 N\n0.523570 0.224066 0.866763 Cl\n0.476459 0.775918 0.366784 Cl\n0.700516 0.224049 0.366760 Cl\n0.299525 0.775963 0.866767 Cl\n0.589880 0.266920 0.611640 Cl\n0.410127 0.733072 0.111648 Cl\n0.677041 0.266930 0.111616 Cl\n0.322972 0.733073 0.611627 Cl\n0.854447 0.000050 0.514462 O\n0.145550 0.999967 0.014461 O\n0.594702 0.999985 0.716827 O\n0.405244 0.000014 0.216823 O\n0.100795 0.194485 0.622960 O\n0.899212 0.805523 0.122950 O\n0.093613 0.194457 0.122938 O\n0.906379 0.805558 0.622944 O\n0.637682 0.999980 0.996204 O\n0.362294 0.000012 0.496205 O\n0.910822 0.999962 0.306750 O\n0.089202 0.000031 0.806749 O\n0.711730 0.764007 0.777905 O\n0.288273 0.235998 0.277913 O\n0.052291 0.763972 0.277904 O\n0.947706 0.236030 0.777892 O\n0.842093 0.804329 0.932866 O\n0.157931 0.195662 0.432870 O\n0.962245 0.804340 0.432874 O\n0.037803 0.195673 0.932866 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"La",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-La-N-O",
"density": 1.9064004917241166,
"density_atomic": 0.09246485989638266,
"volume": 1038.232255016434,
"volume_molar": 6.512896647167898,
"formula_full": "La2 H46 C8 N12 Cl8 O20",
"formula_reduced": "LaH23C4N6(Cl2O5)2",
"formula_anonymous": "AB4C4D6E10F23",
"energy": -563.3153223200001,
"energy_per_atom": -5.867867940833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.33132232,
"band_gap": 4.2402,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.180000Z",
"spacegroup": 36
}
]
}