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{
"count": 146323,
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"results": [
{
"id": "mp-1200531",
"created_at": "2022-09-04T14:39:47.025544Z",
"structure_string": "Mn1 H44 C12 N8 Cl2 O10\n1.0\n-9.559115 0.000000 0.000000\n-0.660261 -9.635592 0.000000\n2.549451 4.652791 8.158430\nMn H C N Cl O\n1 44 12 8 2 10\ndirect\n0.500000 0.000000 0.500000 Mn\n0.712170 0.756084 0.402479 H\n0.287830 0.243916 0.597521 H\n0.630825 0.776610 0.248001 H\n0.369175 0.223390 0.751999 H\n0.627099 0.946119 0.770381 H\n0.372901 0.053881 0.229619 H\n0.691746 0.120363 0.827075 H\n0.308254 0.879637 0.172925 H\n0.694166 0.189885 0.453241 H\n0.305834 0.810115 0.546759 H\n0.635478 0.309853 0.605785 H\n0.364522 0.690147 0.394215 H\n0.799045 0.267954 0.094927 H\n0.200955 0.732046 0.905073 H\n0.908824 0.275616 0.003574 H\n0.091176 0.724384 0.996426 H\n0.835760 0.528697 0.408246 H\n0.164240 0.471303 0.591754 H\n0.947738 0.679508 0.518608 H\n0.052262 0.320492 0.481392 H\n0.651052 0.956730 0.088652 H\n0.348948 0.043270 0.911348 H\n0.493150 0.824447 0.948936 H\n0.506850 0.175553 0.051064 H\n0.650628 0.468982 0.944950 H\n0.349372 0.531018 0.055050 H\n0.492895 0.547313 0.867056 H\n0.507105 0.452687 0.132944 H\n0.659688 0.617373 0.608810 H\n0.340312 0.382627 0.391190 H\n0.497740 0.631883 0.675135 H\n0.502260 0.368117 0.324865 H\n0.862520 0.853488 0.193900 H\n0.137480 0.146512 0.806100 H\n0.861665 0.645274 0.132832 H\n0.138335 0.354726 0.867168 H\n0.871054 0.794807 0.796505 H\n0.128946 0.205193 0.203495 H\n0.865501 0.938386 0.002246 H\n0.134499 0.061614 0.997754 H\n0.870070 0.513275 0.712813 H\n0.129930 0.486725 0.287187 H\n0.866156 0.450581 0.857034 H\n0.133844 0.549419 0.142966 H\n0.612479 0.835388 0.987430 C\n0.387521 0.164612 0.012570 C\n0.612240 0.556778 0.905696 C\n0.387760 0.443222 0.094304 C\n0.617170 0.640787 0.712186 C\n0.382830 0.359213 0.287814 C\n0.824212 0.732362 0.092138 C\n0.175788 0.267638 0.907862 C\n0.828571 0.817184 0.899666 C\n0.171429 0.182816 0.100334 C\n0.828633 0.538350 0.817422 C\n0.171367 0.461650 0.182578 C\n0.667855 0.805239 0.847062 N\n0.332145 0.194761 0.152938 N\n0.663273 0.719682 0.044330 N\n0.336727 0.280318 0.955670 N\n0.667755 0.521329 0.763897 N\n0.332245 0.478671 0.236103 N\n0.884301 0.700734 0.954455 N\n0.115699 0.299266 0.045545 N\n0.816536 0.269558 0.325028 Cl\n0.183464 0.730442 0.674972 Cl\n0.629990 0.806342 0.361406 O\n0.370010 0.193658 0.638594 O\n0.621074 0.029977 0.737718 O\n0.378926 0.970023 0.262282 O\n0.637780 0.193828 0.526231 O\n0.362220 0.806172 0.473769 O\n0.803164 0.273495 0.997078 O\n0.196836 0.726505 0.002922 O\n0.845834 0.645510 0.453210 O\n0.154166 0.354490 0.546790 O\n",
"nsites": 77,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O",
"density": 1.29573956240254,
"density_atomic": 0.1024679493220631,
"volume": 751.4544841527397,
"volume_molar": 5.877096984806477,
"formula_full": "Mn1 H44 C12 N8 Cl2 O10",
"formula_reduced": "MnH44C12N8(ClO5)2",
"formula_anonymous": "AB2C8D10E12F44",
"energy": -433.23231248,
"energy_per_atom": -5.626393668571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.69431248,
"band_gap": 4.0791,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0042908,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.429000Z",
"spacegroup": 2
},
{
"id": "mp-600202",
"created_at": "2022-09-04T14:47:45.283877Z",
"structure_string": "Mn4 H40 C4 N4 Cl12 O8\n1.0\n9.136173 0.000000 0.000000\n0.000000 7.950292 0.000000\n0.000000 0.396000 11.587212\nMn H C N Cl O\n4 40 4 4 12 8\ndirect\n0.497879 0.962739 0.750562 Mn\n0.997879 0.037261 0.749438 Mn\n0.002121 0.962739 0.250562 Mn\n0.502121 0.037261 0.249438 Mn\n0.525795 0.834433 0.052256 H\n0.174568 0.185504 0.377882 H\n0.915005 0.379618 0.352772 H\n0.012000 0.810968 0.945526 H\n0.512000 0.189032 0.554474 H\n0.677574 0.443989 0.433082 H\n0.720034 0.635576 0.914260 H\n0.791152 0.354141 0.250290 H\n0.279966 0.364424 0.085740 H\n0.584995 0.379618 0.852772 H\n0.674568 0.814496 0.122118 H\n0.827428 0.166658 0.103048 H\n0.172572 0.833342 0.896952 H\n0.825432 0.814496 0.622118 H\n0.392390 0.470211 0.253009 H\n0.220034 0.364424 0.585740 H\n0.084995 0.620382 0.647228 H\n0.208848 0.645859 0.749710 H\n0.672572 0.166658 0.603048 H\n0.144280 0.416482 0.189270 H\n0.708848 0.354141 0.750290 H\n0.855720 0.583518 0.810730 H\n0.322426 0.556011 0.566918 H\n0.415005 0.620382 0.147228 H\n0.177574 0.556011 0.066918 H\n0.644280 0.583518 0.310730 H\n0.779966 0.635576 0.414260 H\n0.025795 0.165567 0.447744 H\n0.607610 0.529789 0.746991 H\n0.974205 0.834433 0.552256 H\n0.291152 0.645859 0.249710 H\n0.988000 0.189032 0.054474 H\n0.474205 0.165567 0.947744 H\n0.327428 0.833342 0.396952 H\n0.355720 0.416482 0.689270 H\n0.892390 0.529789 0.246991 H\n0.325432 0.185504 0.877882 H\n0.107610 0.470211 0.753009 H\n0.488000 0.810968 0.445526 H\n0.822426 0.443989 0.933082 H\n0.772849 0.532235 0.870389 C\n0.272849 0.467765 0.629611 C\n0.727151 0.532235 0.370389 C\n0.227151 0.467765 0.129611 C\n0.339044 0.556911 0.198352 N\n0.660956 0.443089 0.801648 N\n0.839044 0.443089 0.301648 N\n0.160956 0.556911 0.698352 N\n0.096146 0.253940 0.884689 Cl\n0.750953 0.012419 0.344459 Cl\n0.249047 0.987581 0.655541 Cl\n0.588734 0.263840 0.106797 Cl\n0.250953 0.987581 0.155541 Cl\n0.403854 0.253940 0.384689 Cl\n0.903854 0.746060 0.115311 Cl\n0.749047 0.012419 0.844459 Cl\n0.088734 0.736160 0.393203 Cl\n0.596146 0.746060 0.615311 Cl\n0.411266 0.736160 0.893203 Cl\n0.911266 0.263840 0.606797 Cl\n0.067367 0.169355 0.369067 O\n0.567367 0.830645 0.130933 O\n0.932633 0.830645 0.630933 O\n0.068839 0.828079 0.873609 O\n0.431161 0.828079 0.373609 O\n0.432633 0.169355 0.869067 O\n0.568839 0.171921 0.626391 O\n0.931161 0.171921 0.126391 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O",
"density": 1.8103486832269347,
"density_atomic": 0.08554726886693974,
"volume": 841.6399606162627,
"volume_molar": 7.039547655655543,
"formula_full": "Mn4 H40 C4 N4 Cl12 O8",
"formula_reduced": "MnH10CNCl3O2",
"formula_anonymous": "ABCD2E3F10",
"energy": -374.64592728,
"energy_per_atom": -5.203415656666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.66592728,
"band_gap": 3.8341,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9938678,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.884000Z",
"spacegroup": 14
},
{
"id": "mp-735514",
"created_at": "2022-09-04T14:42:00.217289Z",
"structure_string": "Mn2 H36 C8 N16 Cl8 O8\n1.0\n11.508285 0.000000 0.000000\n0.000000 6.419083 0.000000\n0.000000 3.686267 11.385523\nMn H C N Cl O\n2 36 8 16 8 8\ndirect\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.785759 0.206021 0.500813 H\n0.714241 0.206021 0.000813 H\n0.214241 0.793979 0.499187 H\n0.285759 0.793979 0.999187 H\n0.888206 0.365333 0.504088 H\n0.611794 0.365333 0.004088 H\n0.111794 0.634667 0.495912 H\n0.388206 0.634667 0.995912 H\n0.712071 0.205794 0.791743 H\n0.787929 0.205794 0.291743 H\n0.287929 0.794206 0.208257 H\n0.212071 0.794206 0.708257 H\n0.824334 0.182914 0.696267 H\n0.675666 0.182914 0.196267 H\n0.175666 0.817086 0.303733 H\n0.324334 0.817086 0.803733 H\n0.006240 0.166880 0.744844 H\n0.493760 0.166880 0.244844 H\n0.993760 0.833120 0.255156 H\n0.506240 0.833120 0.755156 H\n0.266699 0.263002 0.862782 H\n0.233301 0.263002 0.362782 H\n0.733301 0.736998 0.137218 H\n0.766699 0.736998 0.637218 H\n0.193379 0.222975 0.741463 H\n0.306621 0.222975 0.241463 H\n0.806621 0.777025 0.258537 H\n0.693379 0.777025 0.758537 H\n0.157229 0.313990 0.017218 H\n0.342771 0.313990 0.517218 H\n0.842771 0.686010 0.982782 H\n0.657229 0.686010 0.482782 H\n0.002584 0.293015 0.012296 H\n0.497416 0.293015 0.512296 H\n0.997416 0.706985 0.987704 H\n0.502584 0.706985 0.487704 H\n0.876999 0.226036 0.852309 C\n0.623001 0.226036 0.352309 C\n0.123001 0.773964 0.147691 C\n0.376999 0.773964 0.647691 C\n0.089605 0.250992 0.874347 C\n0.410395 0.250992 0.374347 C\n0.910395 0.749008 0.125653 C\n0.589605 0.749008 0.625653 C\n0.799041 0.202400 0.774587 N\n0.700959 0.202400 0.274587 N\n0.200959 0.797600 0.225413 N\n0.299041 0.797600 0.725413 N\n0.992232 0.215095 0.817875 N\n0.507768 0.215095 0.317875 N\n0.007768 0.784905 0.182125 N\n0.492232 0.784905 0.682125 N\n0.191080 0.238648 0.823909 N\n0.308920 0.238648 0.323909 N\n0.808920 0.761352 0.176091 N\n0.691080 0.761352 0.676091 N\n0.082495 0.294248 0.975630 N\n0.417505 0.294248 0.475630 N\n0.917505 0.705752 0.024370 N\n0.582495 0.705752 0.524370 N\n0.000042 0.793773 0.709438 Cl\n0.499958 0.793773 0.209438 Cl\n0.999958 0.206227 0.290562 Cl\n0.500042 0.206227 0.790562 Cl\n0.139523 0.270694 0.544931 Cl\n0.360477 0.270694 0.044931 Cl\n0.860477 0.729306 0.455069 Cl\n0.639523 0.729306 0.955069 Cl\n0.866006 0.208504 0.533490 O\n0.633994 0.208504 0.033490 O\n0.133994 0.791496 0.466510 O\n0.366006 0.791496 0.966510 O\n0.852199 0.253804 0.949154 O\n0.647801 0.253804 0.449154 O\n0.147801 0.746196 0.050846 O\n0.352199 0.746196 0.550846 O\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O",
"density": 1.7333814043422602,
"density_atomic": 0.09273806242551982,
"volume": 841.0786031101704,
"volume_molar": 6.493709920709769,
"formula_full": "Mn2 H36 C8 N16 Cl8 O8",
"formula_reduced": "MnH18C4N8(ClO)4",
"formula_anonymous": "AB4C4D4E8F18",
"energy": -467.02793096,
"energy_per_atom": -5.987537576410256,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -447.50793096,
"band_gap": 3.8965,
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"is_magnetic": true,
"total_magnetization": 9.9987653,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.045000Z",
"spacegroup": 14
},
{
"id": "mp-1238663",
"created_at": "2022-09-04T14:47:28.808766Z",
"structure_string": "Mn4 H48 C8 N4 Cl12 O8\n1.0\n6.469618 -10.101886 0.000000\n6.469618 10.101886 0.000000\n0.000000 0.000000 11.380382\nMn H C N Cl O\n4 48 8 4 12 8\ndirect\n0.398593 0.398593 0.584543 Mn\n0.601407 0.601407 0.415457 Mn\n0.101407 0.101407 0.084543 Mn\n0.898593 0.898593 0.915457 Mn\n0.830463 0.793486 0.641987 H\n0.206514 0.169537 0.358013 H\n0.706514 0.669537 0.141987 H\n0.330463 0.293486 0.858013 H\n0.169537 0.206514 0.358013 H\n0.793486 0.830463 0.641987 H\n0.293486 0.330463 0.858013 H\n0.669537 0.706514 0.141987 H\n0.511507 0.251925 0.010011 H\n0.748075 0.488493 0.989989 H\n0.248075 0.988493 0.510011 H\n0.011507 0.751925 0.489989 H\n0.488493 0.748075 0.989989 H\n0.251925 0.511507 0.010011 H\n0.751925 0.011507 0.489989 H\n0.988493 0.248075 0.510011 H\n0.596877 0.331736 0.562777 H\n0.668264 0.403123 0.437223 H\n0.168264 0.903123 0.062777 H\n0.096877 0.831736 0.937223 H\n0.403123 0.668264 0.437223 H\n0.331736 0.596877 0.562777 H\n0.831736 0.096877 0.937223 H\n0.903123 0.168264 0.062777 H\n0.313100 0.970354 0.907839 H\n0.029646 0.686900 0.092161 H\n0.529646 0.186900 0.407839 H\n0.813100 0.470354 0.592161 H\n0.686900 0.029646 0.092161 H\n0.970354 0.313100 0.907839 H\n0.470354 0.813100 0.592161 H\n0.186900 0.529646 0.407839 H\n0.289886 0.814565 0.879109 H\n0.185435 0.710114 0.120891 H\n0.685435 0.210114 0.379109 H\n0.789886 0.314565 0.620891 H\n0.710114 0.185435 0.120891 H\n0.814565 0.289886 0.879110 H\n0.314565 0.789886 0.620891 H\n0.210114 0.685435 0.379110 H\n0.614042 0.145012 0.515613 H\n0.854988 0.385958 0.484387 H\n0.354988 0.885958 0.015613 H\n0.114042 0.645012 0.984387 H\n0.385958 0.854988 0.484387 H\n0.145012 0.614042 0.515613 H\n0.645012 0.114042 0.984387 H\n0.885958 0.354988 0.015613 H\n0.288618 0.879551 0.946289 C\n0.120449 0.711382 0.053711 C\n0.620449 0.211382 0.446289 C\n0.788618 0.379551 0.553711 C\n0.711382 0.120449 0.053711 C\n0.879551 0.288618 0.946289 C\n0.379551 0.788618 0.553711 C\n0.211382 0.620449 0.446289 C\n0.664382 0.335618 0.500000 N\n0.164382 0.835618 0.000000 N\n0.335618 0.664382 0.500000 N\n0.835618 0.164382 0.000000 N\n0.086211 0.086211 0.880725 Cl\n0.913789 0.913789 0.119275 Cl\n0.413789 0.413789 0.380725 Cl\n0.586211 0.586211 0.619275 Cl\n0.520910 0.249331 0.897313 Cl\n0.750669 0.479090 0.102687 Cl\n0.250669 0.979090 0.397313 Cl\n0.020910 0.749331 0.602687 Cl\n0.479090 0.750669 0.102687 Cl\n0.249331 0.520910 0.897313 Cl\n0.749331 0.020910 0.602687 Cl\n0.979090 0.250669 0.397313 Cl\n0.204196 0.047694 0.131950 O\n0.952306 0.795804 0.868050 O\n0.452306 0.295804 0.631950 O\n0.704196 0.547694 0.368050 O\n0.795804 0.952306 0.868050 O\n0.047694 0.204196 0.131950 O\n0.547694 0.704196 0.368050 O\n0.295804 0.452306 0.631950 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O",
"density": 1.0869161126080478,
"density_atomic": 0.05646916276259333,
"volume": 1487.5375495321462,
"volume_molar": 10.66447679650959,
"formula_full": "Mn4 H48 C8 N4 Cl12 O8",
"formula_reduced": "MnH12C2NCl3O2",
"formula_anonymous": "ABC2D2E3F12",
"energy": -403.69128332,
"energy_per_atom": -4.805848610952381,
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"energy_uncorrected": -382.71128332,
"band_gap": 0.4678,
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"updated_at": "2021-11-28T01:38:11.162000Z",
"spacegroup": 64
},
{
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{
"id": "mp-1200042",
"created_at": "2022-09-04T14:40:54.745779Z",
"structure_string": "Mn2 Ga4 P6 H8 N2 O28\n1.0\n5.089545 6.654554 0.000000\n-5.089545 6.654554 0.000000\n0.000000 2.840895 8.691734\nMn Ga P H N O\n2 4 6 8 2 28\ndirect\n0.227940 0.772060 0.750000 Mn\n0.772060 0.227940 0.250000 Mn\n0.601870 0.754121 0.936753 Ga\n0.245879 0.398130 0.563247 Ga\n0.398130 0.245879 0.063247 Ga\n0.754121 0.601870 0.436753 Ga\n0.505186 0.494814 0.250000 P\n0.494814 0.505186 0.750000 P\n0.664912 0.919474 0.179777 P\n0.080526 0.335088 0.320223 P\n0.335088 0.080526 0.820223 P\n0.919474 0.664912 0.679777 P\n0.271055 0.032834 0.495987 H\n0.967166 0.728945 0.004013 H\n0.728945 0.967166 0.504013 H\n0.032834 0.271055 0.995987 H\n0.417983 0.879438 0.444655 H\n0.120562 0.582017 0.055345 H\n0.582018 0.120562 0.555345 H\n0.879438 0.417983 0.944655 H\n0.863412 0.136588 0.750000 N\n0.136588 0.863412 0.250000 N\n0.476523 0.640027 0.113729 O\n0.359973 0.523477 0.386271 O\n0.523477 0.359973 0.886271 O\n0.640027 0.476523 0.613729 O\n0.203142 0.985086 0.815852 O\n0.014914 0.796858 0.684148 O\n0.796858 0.014914 0.184148 O\n0.985086 0.203142 0.315852 O\n0.462985 0.679954 0.800360 O\n0.320046 0.537015 0.699640 O\n0.537015 0.320046 0.199640 O\n0.679954 0.462985 0.300360 O\n0.316931 0.910477 0.521876 O\n0.089523 0.683069 0.978124 O\n0.683069 0.089523 0.478124 O\n0.910477 0.316931 0.021876 O\n0.737238 0.818469 0.048167 O\n0.181531 0.262762 0.451833 O\n0.262762 0.181531 0.951833 O\n0.818469 0.737238 0.548167 O\n0.510289 0.967668 0.840345 O\n0.032332 0.489711 0.659655 O\n0.489711 0.032332 0.159655 O\n0.967668 0.510289 0.340345 O\n0.794112 0.622407 0.835548 O\n0.377593 0.205888 0.664452 O\n0.205888 0.377593 0.164452 O\n0.622407 0.794112 0.335548 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Mn",
"Ga",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ga-H-Mn-N-O-P",
"density": 2.9859029651283686,
"density_atomic": 0.08492502231878181,
"volume": 588.754628904491,
"volume_molar": 7.091126496728819,
"formula_full": "Mn2 Ga4 P6 H8 N2 O28",
"formula_reduced": "MnGa2P3H4NO14",
"formula_anonymous": "ABC2D3E4F14",
"energy": -340.4089563,
"energy_per_atom": -6.808179126,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.8369563,
"band_gap": 1.2659,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000003,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.021000Z",
"spacegroup": 15
}
]
}