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{
"id": "mp-1221003",
"created_at": "2022-09-04T14:42:21.413072Z",
"structure_string": "Nd2 Ag2 H36 C40 N12 O24\n1.0\n6.939755 -0.212930 1.557589\n1.216083 12.059421 2.204652\n0.143421 -0.131772 14.754217\nNd Ag H C N O\n2 2 36 40 12 24\ndirect\n0.832825 0.482271 0.304273 Nd\n0.167175 0.517729 0.695727 Nd\n0.735408 0.076836 0.990332 Ag\n0.264592 0.923164 0.009668 Ag\n0.873506 0.106384 0.748542 H\n0.126494 0.893616 0.251458 H\n0.099241 0.222518 0.210721 H\n0.900759 0.777482 0.789279 H\n0.185577 0.330606 0.391534 H\n0.814423 0.669394 0.608466 H\n0.820716 0.064005 0.350305 H\n0.179284 0.935995 0.649695 H\n0.413655 0.577937 0.343445 H\n0.586345 0.422063 0.656555 H\n0.346935 0.327923 0.175049 H\n0.653065 0.672077 0.824951 H\n0.370512 0.941975 0.762355 H\n0.629488 0.058025 0.237645 H\n0.689840 0.213678 0.602106 H\n0.310160 0.786322 0.397894 H\n0.431963 0.579305 0.447301 H\n0.568037 0.420695 0.552699 H\n0.848576 0.435248 0.966976 H\n0.151424 0.564752 0.033024 H\n0.853874 0.652247 0.441704 H\n0.146126 0.347753 0.558296 H\n0.296611 0.405258 0.301626 H\n0.703389 0.594742 0.698374 H\n0.694262 0.859574 0.621597 H\n0.305738 0.140426 0.378403 H\n0.583297 0.701153 0.251203 H\n0.416703 0.298847 0.748797 H\n0.152776 0.211345 0.920099 H\n0.847224 0.788655 0.079901 H\n0.425253 0.268095 0.888120 H\n0.574747 0.731905 0.111880 H\n0.751607 0.748330 0.285622 H\n0.248393 0.251670 0.714378 H\n0.057059 0.600893 0.391127 H\n0.942941 0.399107 0.608873 H\n0.430764 0.332333 0.103085 C\n0.569236 0.667667 0.896915 C\n0.077968 0.202568 0.145159 C\n0.922032 0.797432 0.854841 C\n0.678098 0.424509 0.153463 C\n0.321902 0.575491 0.846537 C\n0.782253 0.055192 0.426926 C\n0.217747 0.944808 0.573074 C\n0.709662 0.140183 0.568258 C\n0.290338 0.859817 0.431742 C\n0.713760 0.394049 0.985580 C\n0.286240 0.605951 0.014420 C\n0.783185 0.846367 0.434874 C\n0.216815 0.153633 0.565126 C\n0.606836 0.382328 0.078638 C\n0.393164 0.617672 0.921362 C\n0.645057 0.354540 0.916436 C\n0.354943 0.645460 0.083564 C\n0.105874 0.196897 0.996348 C\n0.894126 0.803103 0.003652 C\n0.483789 0.979066 0.782419 C\n0.516211 0.020934 0.217581 C\n0.366700 0.290000 0.034675 C\n0.633300 0.710000 0.965325 C\n0.739492 0.065338 0.776168 C\n0.260508 0.934662 0.223832 C\n0.687043 0.035653 0.620962 C\n0.312957 0.964347 0.379038 C\n0.474142 0.300058 0.942181 C\n0.525858 0.699942 0.057819 C\n0.777794 0.263187 0.413247 C\n0.222206 0.736813 0.586753 C\n0.710902 0.940778 0.578920 C\n0.289098 0.059222 0.421080 C\n0.757120 0.150154 0.470175 C\n0.242880 0.849846 0.529825 C\n0.746787 0.372923 0.813404 C\n0.253213 0.627077 0.186596 C\n0.759029 0.950163 0.480501 C\n0.240971 0.049837 0.519499 C\n0.639144 0.026206 0.721590 N\n0.360856 0.973794 0.278410 N\n0.650952 0.042859 0.865462 N\n0.349048 0.957141 0.134538 N\n0.191728 0.234582 0.057767 N\n0.808272 0.765418 0.942233 N\n0.933908 0.147733 0.138602 N\n0.066092 0.852267 0.861398 N\n0.952544 0.144502 0.043978 N\n0.047456 0.855498 0.956022 N\n0.488627 0.988304 0.869595 N\n0.511373 0.011696 0.130405 N\n0.724567 0.696822 0.245272 O\n0.275433 0.303178 0.754728 O\n0.825323 0.272734 0.323966 O\n0.174677 0.727266 0.676034 O\n0.559624 0.439405 0.230987 O\n0.440376 0.560595 0.769013 O\n0.749167 0.348225 0.455740 O\n0.250833 0.651775 0.544260 O\n0.855318 0.444384 0.138960 O\n0.144682 0.555616 0.861040 O\n0.921222 0.585156 0.411793 O\n0.078778 0.414844 0.588207 O\n0.779341 0.754301 0.490853 O\n0.220659 0.245699 0.509147 O\n0.169952 0.375468 0.331161 O\n0.830048 0.624532 0.668839 O\n0.803729 0.856982 0.346288 O\n0.196271 0.143018 0.653712 O\n0.489397 0.544384 0.391065 O\n0.510603 0.455616 0.608935 O\n0.895096 0.428384 0.793815 O\n0.104904 0.571616 0.206185 O\n0.678451 0.334388 0.753689 O\n0.321549 0.665612 0.246311 O\n",
"nsites": 116,
"nelements": 6,
"elements": [
"Nd",
"Ag",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-Nd-O",
"density": 2.110563484183268,
"density_atomic": 0.09372997966808716,
"volume": 1237.597622561901,
"volume_molar": 6.424988868369931,
"formula_full": "Nd2 Ag2 H36 C40 N12 O24",
"formula_reduced": "NdAgH18C20(NO2)6",
"formula_anonymous": "ABC6D12E18F20",
"energy": -803.1653860700001,
"energy_per_atom": -6.923839535086207,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -786.67738607,
"band_gap": 3.0325,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.065000Z",
"spacegroup": 2
},
{
"id": "mp-779026",
"created_at": "2022-09-04T14:42:19.391493Z",
"structure_string": "Li4 Mn1 Cr2 Fe3 P6 O24\n1.0\n8.375514 0.000000 0.000000\n3.769128 7.694433 0.000000\n3.869990 2.534146 7.370350\nLi Mn Cr Fe P O\n4 1 2 3 6 24\ndirect\n0.250878 0.640895 0.858348 Li\n0.746830 0.342144 0.160320 Li\n0.351429 0.156108 0.749242 Li\n0.149563 0.749771 0.344207 Li\n0.152581 0.157161 0.160723 Mn\n0.996199 0.005360 0.000131 Cr\n0.503143 0.501670 0.494067 Cr\n0.852303 0.857607 0.851595 Fe\n0.648909 0.646392 0.643943 Fe\n0.348978 0.342456 0.344009 Fe\n0.749405 0.044861 0.458730 P\n0.444146 0.747354 0.038184 P\n0.054756 0.460531 0.751561 P\n0.933369 0.560151 0.251938 P\n0.567927 0.247396 0.942469 P\n0.250664 0.937538 0.559180 P\n0.894063 0.524218 0.676303 O\n0.672878 0.890380 0.503975 O\n0.929577 0.746155 0.088741 O\n0.465672 0.679257 0.891483 O\n0.954230 0.406791 0.192356 O\n0.742016 0.581987 0.406770 O\n0.760640 0.092252 0.920002 O\n0.576159 0.410739 0.759912 O\n0.821174 0.001708 0.612436 O\n0.402133 0.742228 0.588116 O\n0.899559 0.063862 0.268060 O\n0.608013 0.819308 0.978668 O\n0.408997 0.182936 0.970926 O\n0.100220 0.910290 0.752236 O\n0.597957 0.238770 0.437602 O\n0.190355 0.960355 0.406231 O\n0.433640 0.597452 0.228845 O\n0.248529 0.899285 0.064723 O\n0.250401 0.436518 0.600782 O\n0.031899 0.604810 0.824955 O\n0.541302 0.303316 0.099412 O\n0.064259 0.265076 0.897652 O\n0.310186 0.097116 0.529472 O\n0.095058 0.524795 0.314697 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Cr",
"Fe",
"P",
"O"
],
"chemical_system": "Cr-Fe-Li-Mn-O-P",
"density": 3.2305156668268076,
"density_atomic": 0.08421390152529623,
"volume": 474.98096247191177,
"volume_molar": 7.151005535815325,
"formula_full": "Li4 Mn1 Cr2 Fe3 P6 O24",
"formula_reduced": "Li4MnCr2Fe3(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -310.25740459,
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"updated_at": "2021-11-28T01:35:45.171000Z",
"spacegroup": 1
},
{
"id": "mp-1199928",
"created_at": "2022-09-04T14:42:19.439194Z",
"structure_string": "Na4 H24 C4 N8 Cl4 O8\n1.0\n5.255093 0.000000 0.000000\n0.000000 6.668384 0.000000\n0.000000 0.000000 17.502482\nNa H C N Cl O\n4 24 4 8 4 8\ndirect\n0.311492 0.515055 0.000000 Na\n0.811492 0.484945 0.500000 Na\n0.307940 0.990622 0.000000 Na\n0.807940 0.009378 0.500000 Na\n0.733020 0.243638 0.044061 H\n0.733020 0.243638 0.955939 H\n0.233020 0.756362 0.455939 H\n0.233020 0.756362 0.544061 H\n0.845338 0.758624 0.043126 H\n0.845338 0.758624 0.956874 H\n0.345338 0.241376 0.456874 H\n0.345338 0.241376 0.543126 H\n0.764240 0.030596 0.321631 H\n0.764240 0.030596 0.678369 H\n0.264240 0.969404 0.178369 H\n0.264240 0.969404 0.821631 H\n0.878743 0.148169 0.237902 H\n0.878743 0.148169 0.762098 H\n0.378743 0.851831 0.262098 H\n0.378743 0.851831 0.737902 H\n0.288323 0.477424 0.335789 H\n0.288323 0.477424 0.664211 H\n0.788323 0.522576 0.164211 H\n0.788323 0.522576 0.835789 H\n0.193346 0.382786 0.245980 H\n0.193346 0.382786 0.754020 H\n0.693346 0.617214 0.254020 H\n0.693346 0.617214 0.745980 H\n0.020274 0.255306 0.340162 C\n0.020274 0.255306 0.659838 C\n0.520274 0.744694 0.159838 C\n0.520274 0.744694 0.840162 C\n0.866756 0.141162 0.296091 N\n0.866756 0.141162 0.703909 N\n0.366756 0.858838 0.203909 N\n0.366756 0.858838 0.796091 N\n0.178077 0.383477 0.304090 N\n0.178077 0.383477 0.695910 N\n0.678077 0.616523 0.195910 N\n0.678077 0.616523 0.804090 N\n0.067230 0.257325 0.119414 Cl\n0.067230 0.257325 0.880586 Cl\n0.567230 0.742675 0.380586 Cl\n0.567230 0.742675 0.619414 Cl\n0.615166 0.249480 0.000000 O\n0.115166 0.750520 0.500000 O\n0.966875 0.756485 0.000000 O\n0.466875 0.243515 0.500000 O\n0.015090 0.243717 0.412868 O\n0.015090 0.243717 0.587132 O\n0.515090 0.756283 0.087132 O\n0.515090 0.756283 0.912868 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"N",
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],
"chemical_system": "C-Cl-H-N-Na-O",
"density": 1.4783710070519867,
"density_atomic": 0.08478181252072489,
"volume": 613.3390930665538,
"volume_molar": 7.103104523187552,
"formula_full": "Na4 H24 C4 N8 Cl4 O8",
"formula_reduced": "NaH6CN2ClO2",
"formula_anonymous": "ABCD2E2F6",
"energy": -292.07571227999995,
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"updated_at": "2021-11-28T01:35:45.576000Z",
"spacegroup": 31
},
{
"id": "mp-605239",
"created_at": "2022-09-04T14:42:19.540142Z",
"structure_string": "K2 Ca8 Si16 H32 O56 F2\n1.0\n9.968225 0.000000 0.000000\n0.000000 9.968225 0.000000\n0.000000 0.000000 12.422813\nK Ca Si H O F\n2 8 16 32 56 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.709951 0.704130 0.000000 Ca\n0.204130 0.209951 0.500000 Ca\n0.295870 0.709951 0.000000 Ca\n0.209951 0.795870 0.500000 Ca\n0.795870 0.790049 0.500000 Ca\n0.290049 0.295870 0.000000 Ca\n0.790049 0.204130 0.500000 Ca\n0.704130 0.290049 0.000000 Ca\n0.543456 0.713853 0.243308 Si\n0.786147 0.956544 0.256692 Si\n0.713853 0.456544 0.243308 Si\n0.043456 0.786147 0.743308 Si\n0.786147 0.956544 0.743308 Si\n0.713853 0.456544 0.756692 Si\n0.956544 0.213853 0.256692 Si\n0.543456 0.713853 0.756692 Si\n0.213853 0.043456 0.743308 Si\n0.956544 0.213853 0.743308 Si\n0.213853 0.043456 0.256692 Si\n0.456544 0.286147 0.756692 Si\n0.043456 0.786147 0.256692 Si\n0.286147 0.543456 0.756692 Si\n0.286147 0.543456 0.243308 Si\n0.456544 0.286147 0.243308 Si\n0.898522 0.435247 0.600316 H\n0.435247 0.101478 0.399684 H\n0.410964 0.677809 0.469114 H\n0.398522 0.064753 0.899684 H\n0.822191 0.089036 0.030886 H\n0.910964 0.822191 0.030886 H\n0.435247 0.101478 0.600316 H\n0.589036 0.322191 0.469114 H\n0.564753 0.898522 0.600316 H\n0.822191 0.089036 0.969114 H\n0.101478 0.564753 0.399684 H\n0.177809 0.910964 0.969114 H\n0.064753 0.601478 0.100316 H\n0.677809 0.589036 0.530886 H\n0.089036 0.177809 0.969114 H\n0.398522 0.064753 0.100316 H\n0.910964 0.822191 0.969114 H\n0.322191 0.410964 0.469114 H\n0.935247 0.398522 0.899684 H\n0.601478 0.935247 0.899684 H\n0.898522 0.435247 0.399684 H\n0.564753 0.898522 0.399684 H\n0.677809 0.589036 0.469114 H\n0.101478 0.564753 0.600316 H\n0.322191 0.410964 0.530886 H\n0.935247 0.398522 0.100316 H\n0.601478 0.935247 0.100316 H\n0.064753 0.601478 0.899684 H\n0.589036 0.322191 0.530886 H\n0.410964 0.677809 0.530886 H\n0.177809 0.910964 0.030886 H\n0.089036 0.177809 0.030886 H\n0.023796 0.776382 0.387787 O\n0.661620 0.607715 0.717557 O\n0.838380 0.107715 0.782443 O\n0.698200 0.938786 0.111785 O\n0.223618 0.023796 0.387787 O\n0.476204 0.276382 0.112213 O\n0.198200 0.561214 0.611785 O\n0.276382 0.523796 0.887787 O\n0.661620 0.607715 0.282443 O\n0.938786 0.301800 0.111785 O\n0.976204 0.223618 0.612213 O\n0.373916 0.126084 0.750000 O\n0.723618 0.476204 0.887787 O\n0.061214 0.698200 0.888215 O\n0.976204 0.223618 0.387787 O\n0.126084 0.626084 0.750000 O\n0.523796 0.723618 0.112213 O\n0.873916 0.373916 0.250000 O\n0.373916 0.126084 0.250000 O\n0.873916 0.373916 0.750000 O\n0.223618 0.023796 0.612213 O\n0.392285 0.661620 0.717557 O\n0.161620 0.892285 0.782443 O\n0.338380 0.392285 0.717557 O\n0.838380 0.107715 0.217557 O\n0.161620 0.892285 0.217557 O\n0.938786 0.301800 0.888215 O\n0.023796 0.776382 0.612213 O\n0.698200 0.938786 0.888215 O\n0.061214 0.698200 0.111785 O\n0.301800 0.061214 0.888215 O\n0.626084 0.873916 0.250000 O\n0.126084 0.626084 0.250000 O\n0.392285 0.661620 0.282443 O\n0.776382 0.976204 0.387787 O\n0.626084 0.873916 0.750000 O\n0.801800 0.438786 0.611785 O\n0.301800 0.061214 0.111785 O\n0.523796 0.723618 0.887787 O\n0.198200 0.561214 0.388215 O\n0.892285 0.838380 0.217557 O\n0.892285 0.838380 0.782443 O\n0.438786 0.198200 0.388215 O\n0.561214 0.801800 0.611785 O\n0.607715 0.338380 0.282443 O\n0.723618 0.476204 0.112213 O\n0.107715 0.161620 0.217557 O\n0.338380 0.392285 0.282443 O\n0.107715 0.161620 0.782443 O\n0.276382 0.523796 0.112213 O\n0.438786 0.198200 0.611785 O\n0.607715 0.338380 0.717557 O\n0.776382 0.976204 0.612213 O\n0.476204 0.276382 0.887787 O\n0.561214 0.801800 0.388215 O\n0.801800 0.438786 0.388215 O\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 116,
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"elements": [
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"F"
],
"chemical_system": "Ca-F-H-K-O-Si",
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"volume": 1234.3991450394096,
"volume_molar": 6.408383970216362,
"formula_full": "K2 Ca8 Si16 H32 O56 F2",
"formula_reduced": "KCa4Si8H16O28F",
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"energy": -708.30572329,
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"spacegroup": 128
},
{
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