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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-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,
"is_stable": 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-726558",
"created_at": "2022-09-04T14:41:11.007768Z",
"structure_string": "Mn4 H48 C8 N4 Cl12 O8\n1.0\n6.118999 8.711659 0.000000\n-6.118999 8.711659 0.000000\n0.000000 0.138743 9.247701\nMn H C N Cl O\n4 48 8 4 12 8\ndirect\n0.238295 0.265541 0.214223 Mn\n0.734459 0.761705 0.285777 Mn\n0.761705 0.734459 0.785777 Mn\n0.265541 0.238295 0.714223 Mn\n0.388375 0.857925 0.416412 H\n0.142075 0.611625 0.083588 H\n0.611625 0.142075 0.583588 H\n0.857925 0.388375 0.916412 H\n0.335162 0.905012 0.585727 H\n0.094988 0.664838 0.914273 H\n0.664838 0.094988 0.414273 H\n0.905012 0.335162 0.085727 H\n0.255779 0.057170 0.031349 H\n0.942830 0.744221 0.468651 H\n0.744221 0.942830 0.968651 H\n0.057170 0.255779 0.531349 H\n0.354163 0.991234 0.156797 H\n0.008766 0.645837 0.343203 H\n0.645837 0.008766 0.843203 H\n0.991234 0.354163 0.656797 H\n0.454072 0.225008 0.028118 H\n0.774992 0.545928 0.471882 H\n0.545928 0.774992 0.971882 H\n0.225008 0.454072 0.528118 H\n0.518735 0.153272 0.171742 H\n0.846728 0.481265 0.328258 H\n0.481265 0.846728 0.828258 H\n0.153272 0.518735 0.671742 H\n0.170034 0.820139 0.378381 H\n0.179861 0.829966 0.121619 H\n0.829966 0.179861 0.621619 H\n0.820139 0.170034 0.878381 H\n0.122071 0.898769 0.549360 H\n0.101231 0.877929 0.950640 H\n0.877929 0.101231 0.450640 H\n0.898769 0.122071 0.049360 H\n0.161516 0.990548 0.400566 H\n0.009452 0.838484 0.099434 H\n0.838484 0.009452 0.599434 H\n0.990548 0.161516 0.900566 H\n0.303942 0.683326 0.619564 H\n0.316674 0.696058 0.880436 H\n0.696058 0.316674 0.380436 H\n0.683326 0.303942 0.119564 H\n0.384741 0.641456 0.447553 H\n0.358544 0.615259 0.052447 H\n0.615259 0.358544 0.552447 H\n0.641456 0.384741 0.947553 H\n0.473876 0.678324 0.595966 H\n0.321676 0.526124 0.904034 H\n0.526124 0.321676 0.404034 H\n0.678324 0.473876 0.095966 H\n0.185057 0.892554 0.453192 C\n0.107446 0.814943 0.046808 C\n0.814943 0.107446 0.546808 C\n0.892554 0.185057 0.953192 C\n0.376344 0.701863 0.544567 C\n0.298137 0.623656 0.955433 C\n0.623656 0.298137 0.455433 C\n0.701863 0.376344 0.044567 C\n0.327064 0.845347 0.500140 N\n0.154653 0.672936 0.999860 N\n0.672936 0.154653 0.499860 N\n0.845347 0.327064 0.000140 N\n0.343118 0.158465 0.454047 Cl\n0.841535 0.656882 0.045953 Cl\n0.656882 0.841535 0.545953 Cl\n0.158465 0.343118 0.954047 Cl\n0.002218 0.283588 0.297439 Cl\n0.716412 0.997782 0.202561 Cl\n0.997782 0.716412 0.702561 Cl\n0.283588 0.002218 0.797439 Cl\n0.210403 0.499685 0.296496 Cl\n0.500315 0.789597 0.203504 Cl\n0.789597 0.500315 0.703504 Cl\n0.499685 0.210403 0.796496 Cl\n0.266288 0.059670 0.137578 O\n0.940330 0.733712 0.362422 O\n0.733712 0.940330 0.862422 O\n0.059670 0.266288 0.637578 O\n0.445496 0.231949 0.135170 O\n0.768051 0.554504 0.364830 O\n0.554504 0.768051 0.864830 O\n0.231949 0.445496 0.635170 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O",
"density": 1.6399059410509407,
"density_atomic": 0.0851989536509367,
"volume": 985.9276012256106,
"volume_molar": 7.068327135416401,
"formula_full": "Mn4 H48 C8 N4 Cl12 O8",
"formula_reduced": "MnH12C2NCl3O2",
"formula_anonymous": "ABC2D2E3F12",
"energy": -439.66518327,
"energy_per_atom": -5.234109324642857,
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"energy_uncorrected": -418.68518327,
"band_gap": 3.9672,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.681000Z",
"spacegroup": 15
},
{
"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,
"energy_above_hull": null,
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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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{
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"nsites": 140,
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"elements": [
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],
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"volume_molar": 8.026272341105628,
"formula_full": "Mn4 H64 C16 S16 N32 Cl8",
"formula_reduced": "MnH16C4S4(N4Cl)2",
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"updated_at": "2021-11-28T01:37:33.137000Z",
"spacegroup": 86
},
{
"id": "mp-1201200",
"created_at": "2022-09-04T14:40:28.143952Z",
"structure_string": "Mn1 H20 C2 S2 N6 O12\n1.0\n6.444388 0.000000 0.000000\n-2.168262 -6.103459 0.000000\n-1.055373 0.306047 -10.083863\nMn H C S N O\n1 20 2 2 6 12\ndirect\n0.500000 0.500000 0.500000 Mn\n0.675839 0.931312 0.612016 H\n0.324161 0.068688 0.387984 H\n0.414024 0.870925 0.611257 H\n0.585976 0.129075 0.388743 H\n0.883006 0.408534 0.628475 H\n0.116994 0.591466 0.371525 H\n0.945817 0.670379 0.622283 H\n0.054183 0.329621 0.377717 H\n0.808331 0.171559 0.843854 H\n0.191669 0.828441 0.156146 H\n0.759665 0.035696 0.993743 H\n0.240335 0.964304 0.006257 H\n0.683028 0.456066 0.171265 H\n0.316972 0.543934 0.828735 H\n0.724209 0.203484 0.179306 H\n0.275791 0.796516 0.820694 H\n0.746484 0.521443 0.828243 H\n0.253516 0.478557 0.171757 H\n0.746716 0.651173 0.981876 H\n0.253284 0.348827 0.018124 H\n0.730517 0.334679 0.994254 C\n0.269483 0.665321 0.005746 C\n0.838300 0.858939 0.283698 S\n0.161700 0.141061 0.716302 S\n0.746417 0.158804 0.933547 N\n0.253583 0.841196 0.066453 N\n0.701454 0.326836 0.123122 N\n0.298546 0.673164 0.876878 N\n0.737825 0.515469 0.927996 N\n0.262175 0.484531 0.072004 N\n0.532234 0.811451 0.595315 O\n0.467766 0.188549 0.404685 O\n0.821241 0.529913 0.621601 O\n0.178759 0.470087 0.378399 O\n0.794559 0.855421 0.136919 O\n0.205441 0.144579 0.863081 O\n0.824319 0.065921 0.341224 O\n0.175681 0.934079 0.658776 O\n0.670755 0.663205 0.334408 O\n0.329245 0.336795 0.665592 O\n0.065415 0.846127 0.322433 O\n0.934585 0.153873 0.677567 O\n",
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"formula_full": "Mn1 H20 C2 S2 N6 O12",
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{
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"structure_string": "Mn2 H16 C4 S4 N4 O8\n1.0\n9.209567 0.000000 0.000000\n0.000000 7.656006 0.000000\n0.000000 3.295769 7.364451\nMn H C S N O\n2 16 4 4 4 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.878506 0.044592 0.171262 H\n0.621494 0.544592 0.171262 H\n0.557016 0.338837 0.250795 H\n0.961097 0.393439 0.298271 H\n0.803501 0.326536 0.373263 H\n0.942984 0.838837 0.250795 H\n0.538903 0.893439 0.298271 H\n0.696499 0.826536 0.373263 H\n0.303501 0.173464 0.626737 H\n0.461097 0.106561 0.701729 H\n0.057016 0.161163 0.749205 H\n0.196499 0.673464 0.626737 H\n0.038903 0.606561 0.701729 H\n0.442984 0.661163 0.749205 H\n0.378506 0.455408 0.828738 H\n0.121494 0.955408 0.828738 H\n0.284887 0.139259 0.224464 C\n0.215113 0.639259 0.224464 C\n0.784887 0.360741 0.775536 C\n0.715113 0.860741 0.775536 C\n0.429119 0.182241 0.095848 S\n0.070881 0.682241 0.095848 S\n0.929119 0.317759 0.904152 S\n0.570881 0.817759 0.904152 S\n0.181384 0.105453 0.318878 N\n0.318616 0.605453 0.318878 N\n0.681384 0.394547 0.681122 N\n0.818616 0.894547 0.681122 N\n0.617385 0.426457 0.284765 O\n0.906920 0.290372 0.393838 O\n0.882615 0.926457 0.284765 O\n0.593080 0.790372 0.393838 O\n0.406920 0.209628 0.606162 O\n0.117385 0.073543 0.715235 O\n0.093080 0.709628 0.606162 O\n0.382615 0.573543 0.715235 O\n",
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"volume_molar": 8.229039738082083,
"formula_full": "Mn2 H16 C4 S4 N4 O8",
"formula_reduced": "MnH8C2S2(NO2)2",
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"energy": -233.04557006,
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},
{
"id": "mp-1193229",
"created_at": "2022-09-04T14:41:06.248187Z",
"structure_string": "Mn1 H12 C8 S2 N2 O2\n1.0\n5.914007 0.000000 0.000000\n-0.922498 8.200480 0.000000\n-1.221846 -2.819028 7.845904\nMn H C S N O\n1 12 8 2 2 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.897934 0.265857 0.608267 H\n0.102066 0.734143 0.391733 H\n0.948960 0.290901 0.829988 H\n0.051040 0.709099 0.170012 H\n0.872308 0.080403 0.678367 H\n0.127692 0.919597 0.321633 H\n0.471542 0.996418 0.762493 H\n0.528458 0.003582 0.237507 H\n0.611898 0.169263 0.947352 H\n0.388102 0.830737 0.052648 H\n0.323444 0.173293 0.847222 H\n0.676556 0.826707 0.152778 H\n0.912077 0.342612 0.307926 C\n0.087923 0.657388 0.692074 C\n0.593847 0.225416 0.714903 C\n0.406153 0.774584 0.285097 C\n0.842620 0.214934 0.703867 C\n0.157380 0.785066 0.296133 C\n0.491672 0.137687 0.825353 C\n0.508328 0.862313 0.174647 C\n0.853680 0.712071 0.759465 S\n0.146320 0.287929 0.240535 S\n0.739370 0.379943 0.355266 N\n0.260630 0.620057 0.644734 N\n0.474533 0.302059 0.638380 O\n0.525467 0.697941 0.361620 O\n",
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],
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"volume": 380.50826800505473,
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"formula_full": "Mn1 H12 C8 S2 N2 O2",
"formula_reduced": "MnH12C8S2(NO)2",
"formula_anonymous": "AB2C2D2E8F12",
"energy": -168.42009051000002,
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"updated_at": "2021-11-28T01:35:12.711000Z",
"spacegroup": 2
}
]
}