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{
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{
"id": "mp-1212950",
"created_at": "2022-09-04T14:46:39.120459Z",
"structure_string": "Ga4 P6 H16 N6 O24\n1.0\n6.373831 5.241793 -2.486430\n6.373831 -5.241793 -2.486430\n0.018729 0.000000 -9.155208\nGa P H N O\n4 6 16 6 24\ndirect\n0.245736 0.090071 0.917699 Ga\n0.754264 0.909929 0.082301 Ga\n0.909929 0.754264 0.582301 Ga\n0.090071 0.245736 0.417699 Ga\n0.579519 0.836446 0.838190 P\n0.420481 0.163554 0.161810 P\n0.163554 0.420481 0.661810 P\n0.836446 0.579519 0.338190 P\n0.007749 0.992251 0.750000 P\n0.992251 0.007749 0.250000 P\n0.541524 0.771744 0.525243 H\n0.458476 0.228256 0.474757 H\n0.228256 0.458476 0.974757 H\n0.771744 0.541524 0.025243 H\n0.389114 0.897461 0.438826 H\n0.610886 0.102539 0.561174 H\n0.102539 0.610886 0.061174 H\n0.897461 0.389114 0.938826 H\n0.365111 0.866369 0.632889 H\n0.634889 0.133631 0.367111 H\n0.133631 0.634889 0.867111 H\n0.866369 0.365111 0.132889 H\n0.361011 0.708496 0.561597 H\n0.638989 0.291504 0.438403 H\n0.291504 0.638989 0.938403 H\n0.708496 0.361011 0.061597 H\n0.627040 0.372960 0.750000 N\n0.372960 0.627040 0.250000 N\n0.414817 0.811688 0.538416 N\n0.585183 0.188312 0.461584 N\n0.188312 0.585183 0.961584 N\n0.811688 0.414817 0.038416 N\n0.175752 0.982248 0.785840 O\n0.824248 0.017752 0.214160 O\n0.017752 0.824248 0.714160 O\n0.982248 0.175752 0.285840 O\n0.864254 0.028170 0.891650 O\n0.135746 0.971830 0.108350 O\n0.971830 0.135746 0.608350 O\n0.028170 0.864254 0.391650 O\n0.466509 0.010264 0.833454 O\n0.533491 0.989736 0.166546 O\n0.989736 0.533491 0.666546 O\n0.010264 0.466509 0.333454 O\n0.699422 0.865450 0.671179 O\n0.300578 0.134550 0.328821 O\n0.134550 0.300578 0.828821 O\n0.865450 0.699422 0.171179 O\n0.484958 0.700634 0.861883 O\n0.515042 0.299366 0.138117 O\n0.299366 0.515042 0.638117 O\n0.700634 0.484958 0.361883 O\n0.679840 0.784143 0.965542 O\n0.320160 0.215857 0.034458 O\n0.215857 0.320160 0.534458 O\n0.784143 0.679840 0.465542 O\n",
"nsites": 56,
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"elements": [
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"P",
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],
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"density_atomic": 0.09161279343433275,
"volume": 611.2683381949303,
"volume_molar": 6.573471383466346,
"formula_full": "Ga4 P6 H16 N6 O24",
"formula_reduced": "Ga2P3H8(NO4)3",
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"energy": -354.18201878,
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"updated_at": "2021-11-28T01:37:46.108000Z",
"spacegroup": 15
},
{
"id": "mp-1245383",
"created_at": "2022-09-04T14:39:05.914619Z",
"structure_string": "Ca28 Os4 N24\n1.0\n11.046330 0.000000 0.000000\n0.000000 6.312696 0.000000\n0.000000 0.000000 13.360485\nCa Os N\n28 4 24\ndirect\n0.035876 0.725911 0.981599 Ca\n0.464124 0.774089 0.481599 Ca\n0.535876 0.774089 0.018401 Ca\n0.964124 0.725911 0.518401 Ca\n0.964124 0.274089 0.018401 Ca\n0.535876 0.225911 0.518401 Ca\n0.464124 0.225911 0.981599 Ca\n0.035876 0.274089 0.481599 Ca\n0.222679 0.867798 0.629286 Ca\n0.277321 0.632202 0.129286 Ca\n0.722679 0.632202 0.370714 Ca\n0.777321 0.867798 0.870714 Ca\n0.777321 0.132202 0.370714 Ca\n0.722679 0.367798 0.870714 Ca\n0.277321 0.367798 0.629286 Ca\n0.222679 0.132202 0.129286 Ca\n0.289800 0.599592 0.888395 Ca\n0.210200 0.900408 0.388395 Ca\n0.789800 0.900408 0.111605 Ca\n0.710200 0.599592 0.611605 Ca\n0.710200 0.400408 0.111605 Ca\n0.789800 0.099592 0.611605 Ca\n0.210200 0.099592 0.888395 Ca\n0.289800 0.400408 0.388395 Ca\n-0.000000 0.436147 0.750000 Ca\n0.500000 0.063853 0.250000 Ca\n-0.000000 0.563853 0.250000 Ca\n0.500000 0.936147 0.750000 Ca\n-0.000000 0.926246 0.750000 Os\n0.500000 0.573754 0.250000 Os\n-0.000000 0.073754 0.250000 Os\n0.500000 0.426246 0.750000 Os\n0.128967 0.742277 0.799035 N\n0.371033 0.757723 0.299035 N\n0.628967 0.757723 0.200965 N\n0.871033 0.742277 0.700965 N\n0.871033 0.257723 0.200965 N\n0.628967 0.242277 0.700965 N\n0.371033 0.242277 0.799035 N\n0.128967 0.257723 0.299035 N\n0.167780 0.595005 0.512827 N\n0.332220 0.904995 0.012827 N\n0.667780 0.904995 0.487173 N\n0.832220 0.595005 0.987173 N\n0.832220 0.404995 0.487173 N\n0.667780 0.095005 0.987173 N\n0.332220 0.095005 0.512827 N\n0.167780 0.404995 0.012827 N\n0.468969 0.604626 0.636724 N\n0.031031 0.895374 0.136724 N\n0.968969 0.895374 0.363276 N\n0.531031 0.604626 0.863276 N\n0.531031 0.395374 0.363276 N\n0.968969 0.104626 0.863276 N\n0.031031 0.104626 0.636724 N\n0.468969 0.395374 0.136724 N\n",
"nsites": 56,
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"elements": [
"Ca",
"Os",
"N"
],
"chemical_system": "Ca-N-Os",
"density": 3.955515673164085,
"density_atomic": 0.0601080881174289,
"volume": 931.6549861076396,
"volume_molar": 10.018852618028662,
"formula_full": "Ca28 Os4 N24",
"formula_reduced": "Ca7OsN6",
"formula_anonymous": "AB6C7",
"energy": -344.14472312,
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"updated_at": "2021-11-28T01:34:30.010000Z",
"spacegroup": 60
},
{
"id": "mp-777359",
"created_at": "2022-09-04T14:39:09.396347Z",
"structure_string": "Li5 Mn8 B8 O24\n1.0\n5.335068 0.000000 0.000000\n-0.080040 9.024467 0.000000\n-2.262416 -4.418235 10.395464\nLi Mn B O\n5 8 8 24\ndirect\n0.932210 0.063435 0.165184 Li\n0.872399 0.708003 0.422176 Li\n0.697202 0.849015 0.662910 Li\n0.592601 0.455662 0.922526 Li\n0.353405 0.219663 0.406510 Li\n0.914720 0.711288 0.128412 Mn\n0.847576 0.353027 0.377984 Mn\n0.654204 0.176104 0.625450 Mn\n0.405678 0.233290 0.126966 Mn\n0.604045 0.793666 0.890078 Mn\n0.353105 0.864515 0.383117 Mn\n0.174611 0.624609 0.632719 Mn\n0.084860 0.246523 0.868707 Mn\n0.878425 0.367253 0.112525 B\n0.865865 0.014024 0.377631 B\n0.631146 0.496637 0.617204 B\n0.412767 0.902506 0.146540 B\n0.603830 0.120681 0.863347 B\n0.365732 0.530350 0.386569 B\n0.146653 0.974128 0.623022 B\n0.098441 0.592860 0.870719 B\n0.996386 0.134500 0.363308 O\n0.960727 0.862912 0.351537 O\n0.809772 0.271226 0.174421 O\n0.753079 0.495572 0.109189 O\n0.867645 0.478797 0.583050 O\n0.639443 0.874180 0.099994 O\n0.875329 0.633657 0.918593 O\n0.632747 0.041815 0.418577 O\n0.701545 0.240400 0.827112 O\n0.711653 0.980938 0.842839 O\n0.503497 0.662148 0.393471 O\n0.444083 0.375957 0.335574 O\n0.550712 0.651598 0.665076 O\n0.318521 0.796132 0.196949 O\n0.476526 0.363602 0.594665 O\n0.275826 0.026916 0.142518 O\n0.373025 0.971939 0.573822 O\n0.082272 0.317553 0.051393 O\n0.398519 0.158057 0.922420 O\n0.137849 0.545343 0.434919 O\n0.225654 0.466236 0.876956 O\n0.201461 0.694378 0.818147 O\n0.053460 0.123351 0.680084 O\n0.021327 0.835120 0.610375 O\n",
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.134222182222576,
"density_atomic": 0.08990981717762371,
"volume": 500.50151821684904,
"volume_molar": 6.697979096212375,
"formula_full": "Li5 Mn8 B8 O24",
"formula_reduced": "Li5Mn8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -365.30189694,
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"updated_at": "2021-11-28T01:34:27.129000Z",
"spacegroup": 1
},
{
"id": "mp-776731",
"created_at": "2022-09-04T14:39:06.480521Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.712749 0.000000 0.000000\n-0.012708 8.722325 0.000000\n-0.103088 -0.425418 10.161391\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.257201 0.086403 0.121204 Na\n0.997613 0.259399 0.370991 Na\n0.000617 0.257323 0.876824 Na\n0.501295 0.255593 0.871842 Na\n0.499850 0.745731 0.123777 Na\n0.502128 0.739725 0.627646 Na\n0.240175 0.092848 0.618395 Li\n0.464095 0.289539 0.388522 Li\n0.972901 0.720147 0.117110 Li\n0.983201 0.723147 0.624827 Li\n0.760340 0.900456 0.378646 Li\n0.766898 0.897438 0.875605 Li\n0.744248 0.358312 0.117490 Fe\n0.749273 0.347543 0.608443 Fe\n0.242342 0.661156 0.391318 Fe\n0.242357 0.647172 0.888395 Fe\n0.246574 0.419635 0.148412 P\n0.243764 0.410059 0.642396 P\n0.746678 0.594872 0.358205 P\n0.753124 0.591381 0.857903 P\n0.760283 0.043576 0.134899 C\n0.762489 0.040844 0.636620 C\n0.262861 0.961546 0.369508 C\n0.245083 0.938245 0.848126 C\n0.283596 0.106098 0.348783 O\n0.249162 0.081674 0.820123 O\n0.753769 0.069200 0.010437 O\n0.761725 0.072981 0.513254 O\n0.744966 0.158642 0.221200 O\n0.746623 0.153308 0.725672 O\n0.062970 0.316117 0.113582 O\n0.430910 0.329710 0.096167 O\n0.063338 0.303695 0.604754 O\n0.430265 0.317693 0.593821 O\n0.266623 0.442445 0.301773 O\n0.728076 0.432298 0.414298 O\n0.253626 0.434047 0.795514 O\n0.749624 0.435047 0.924113 O\n0.227304 0.579756 0.088498 O\n0.771288 0.575618 0.205528 O\n0.229626 0.568834 0.581043 O\n0.779545 0.563246 0.705986 O\n0.561914 0.697006 0.389309 O\n0.926665 0.688981 0.417109 O\n0.562164 0.688068 0.883980 O\n0.926497 0.695063 0.914036 O\n0.244972 0.861741 0.270035 O\n0.225845 0.832693 0.754079 O\n0.256453 0.912221 0.488111 O\n0.259417 0.894378 0.968281 O\n0.780234 0.905810 0.178014 O\n0.777411 0.901538 0.675395 O\n",
"nsites": 52,
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"elements": [
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"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.854896400460166,
"density_atomic": 0.08740122253640613,
"volume": 594.9573528944621,
"volume_molar": 6.890224856398932,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -363.7256172,
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"updated_at": "2021-11-28T01:34:29.354000Z",
"spacegroup": 1
},
{
"id": "mp-1041075",
"created_at": "2022-09-04T14:48:25.955821Z",
"structure_string": "Mg4 Ni8 P8 O32\n1.0\n2.469815 8.532201 0.000000\n-2.469815 8.532201 0.000000\n0.000000 8.203609 14.139929\nMg Ni P O\n4 8 8 32\ndirect\n0.443023 0.855743 0.373449 Mg\n0.144257 0.556977 0.126551 Mg\n0.855743 0.443023 0.873449 Mg\n0.556977 0.144257 0.626551 Mg\n0.200443 0.603541 0.469315 Ni\n0.396459 0.799557 0.030685 Ni\n0.799557 0.396459 0.530685 Ni\n0.500000 0.000000 0.500000 Ni\n0.603541 0.200443 0.969315 Ni\n0.609836 0.390164 0.750000 Ni\n0.390164 0.609836 0.250000 Ni\n0.000000 0.500000 0.000000 Ni\n0.068783 0.510840 0.358145 P\n0.777345 0.178122 0.113433 P\n0.931217 0.489160 0.641855 P\n0.178122 0.777345 0.613433 P\n0.510840 0.068783 0.858145 P\n0.489160 0.931217 0.141855 P\n0.222655 0.821878 0.886567 P\n0.821878 0.222655 0.386567 P\n0.705025 0.813733 0.603391 O\n0.774433 0.408157 0.413458 O\n0.813733 0.705025 0.103391 O\n0.795050 0.359809 0.037066 O\n0.207009 0.338013 0.562433 O\n0.635973 0.263563 0.210027 O\n0.640191 0.204950 0.462934 O\n0.858841 0.089467 0.610703 O\n0.204950 0.640191 0.962934 O\n0.591843 0.225567 0.086542 O\n0.845680 0.391580 0.642406 O\n0.592794 0.003283 0.764571 O\n0.225567 0.591843 0.586542 O\n0.089467 0.858841 0.110703 O\n0.294975 0.186267 0.396609 O\n0.154320 0.608420 0.357594 O\n0.003283 0.592794 0.264571 O\n0.359809 0.795050 0.537066 O\n0.391580 0.845680 0.142406 O\n0.407206 0.996717 0.235429 O\n0.910533 0.141159 0.889297 O\n0.338013 0.207009 0.062433 O\n0.141159 0.910533 0.389297 O\n0.263563 0.635973 0.710027 O\n0.408157 0.774433 0.913458 O\n0.186267 0.294975 0.896609 O\n0.996717 0.407206 0.735429 O\n0.661987 0.792991 0.937567 O\n0.792991 0.661987 0.437567 O\n0.736437 0.364027 0.289973 O\n0.364027 0.736437 0.789973 O\n0.608420 0.154320 0.857594 O\n",
"nsites": 52,
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"elements": [
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],
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"volume": 595.9402602423705,
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"formula_full": "Mg4 Ni8 P8 O32",
"formula_reduced": "MgNi2(PO4)2",
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"energy": -377.77635343,
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"spacegroup": 15
},
{
"id": "mp-1364572",
"created_at": "2022-09-04T14:43:12.367477Z",
"structure_string": "Ca8 Sb16 O32\n1.0\n3.246927 6.212973 0.000000\n-3.246927 6.212973 0.000000\n0.000000 5.330267 23.161195\nCa Sb O\n8 16 32\ndirect\n0.642093 0.642093 0.039495 Ca\n0.125915 0.125915 0.122125 Ca\n0.888513 0.888513 0.275365 Ca\n0.343976 0.343976 0.390245 Ca\n0.615507 0.615507 0.636985 Ca\n0.496712 0.496712 0.500015 Ca\n0.910118 0.910118 0.866149 Ca\n0.764468 0.764468 0.748555 Ca\n0.629660 0.131433 0.121165 Sb\n0.225418 0.225418 0.251092 Sb\n0.131433 0.629660 0.121165 Sb\n0.158368 0.158368 0.542044 Sb\n0.857403 0.357691 0.374308 Sb\n0.570147 0.570147 0.212600 Sb\n0.430148 0.430148 0.781138 Sb\n0.357691 0.857403 0.374308 Sb\n0.133712 0.620928 0.621298 Sb\n0.828217 0.828217 0.476613 Sb\n0.620928 0.133712 0.621298 Sb\n0.909032 0.410725 0.879719 Sb\n0.410725 0.909032 0.879719 Sb\n0.092451 0.092451 0.725862 Sb\n0.999688 0.999688 0.000105 Sb\n0.367557 0.367557 0.953885 Sb\n0.240246 0.817541 0.063176 O\n0.932932 0.932932 0.169452 O\n0.817541 0.240246 0.063176 O\n0.812348 0.812348 0.084430 O\n0.524436 0.524436 0.138032 O\n0.500171 0.032914 0.314235 O\n0.419503 0.918099 0.190373 O\n0.180245 0.180245 0.456777 O\n0.032914 0.500171 0.314235 O\n0.343926 0.343926 0.041276 O\n0.066011 0.066011 0.292405 O\n0.918099 0.419503 0.190373 O\n0.753215 0.317384 0.572285 O\n0.654074 0.654074 0.418937 O\n0.686155 0.157987 0.439032 O\n0.439267 0.439267 0.695512 O\n0.317384 0.753215 0.572285 O\n0.539236 0.539236 0.338957 O\n0.320039 0.320039 0.544452 O\n0.157987 0.686155 0.439032 O\n0.907126 0.907126 0.666606 O\n0.081216 0.584013 0.809878 O\n0.932588 0.435067 0.696091 O\n0.714131 0.714131 0.928758 O\n0.584013 0.081216 0.809878 O\n0.830095 0.830095 0.568970 O\n0.632266 0.632266 0.832446 O\n0.435067 0.932588 0.696091 O\n0.160433 0.160433 0.974378 O\n0.250315 0.716137 0.925459 O\n0.090949 0.090949 0.812298 O\n0.716137 0.250315 0.925459 O\n",
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],
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"id": "mp-936907",
"created_at": "2022-09-04T14:40:10.983271Z",
"structure_string": "Fe12 Ni18 S40\n1.0\n6.579225 0.000000 0.000000\n-3.274119 5.818459 0.000000\n-0.098596 -3.502974 27.003885\nFe Ni S\n12 18 40\ndirect\n0.123659 0.199836 0.227025 Fe\n0.490288 0.199439 0.100405 Fe\n0.010012 0.199628 0.100095 Fe\n0.498381 0.598400 0.300382 Fe\n0.489516 0.282693 0.404421 Fe\n0.496480 0.001026 0.499438 Fe\n0.005008 0.000495 0.499655 Fe\n0.508657 0.713242 0.596605 Fe\n0.501674 0.400245 0.699786 Fe\n0.489653 0.084930 0.803937 Fe\n0.487170 0.807039 0.896871 Fe\n0.022433 0.806752 0.897403 Fe\n0.125044 0.801145 0.025088 Ni\n0.498267 0.897785 0.200549 Ni\n0.124032 0.597781 0.424112 Ni\n0.501085 0.702104 0.100856 Ni\n0.873461 0.593436 0.175164 Ni\n0.996767 0.596724 0.300454 Ni\n0.126602 0.005953 0.625803 Ni\n0.499879 0.100171 0.300635 Ni\n0.872939 0.992697 0.374671 Ni\n0.122498 0.396200 0.823212 Ni\n0.501080 0.501848 0.500245 Ni\n0.875153 0.398147 0.575606 Ni\n0.999978 0.400313 0.699737 Ni\n0.499927 0.899492 0.699837 Ni\n0.874576 0.795906 0.773911 Ni\n0.502306 0.503535 0.999010 Ni\n0.503939 0.310371 0.899843 Ni\n0.871459 0.193358 0.974895 Ni\n0.256612 0.584069 0.052536 S\n0.252577 0.301062 0.148599 S\n0.722702 0.584024 0.052453 S\n0.258669 0.119321 0.051216 S\n0.743109 0.279186 0.147441 S\n0.253719 0.991896 0.251518 S\n0.273427 0.816997 0.148045 S\n0.745039 0.100919 0.055738 S\n0.260150 0.704311 0.344317 S\n0.733450 0.984387 0.252466 S\n0.748464 0.817203 0.148351 S\n0.257957 0.509474 0.252246 S\n0.729339 0.668197 0.350047 S\n0.256523 0.385638 0.451834 S\n0.276203 0.216653 0.349867 S\n0.737959 0.492633 0.255588 S\n0.726116 0.386495 0.452019 S\n0.257511 0.105453 0.545539 S\n0.736041 0.208598 0.350598 S\n0.249660 0.904566 0.452058 S\n0.748614 0.090473 0.547059 S\n0.262219 0.788941 0.650215 S\n0.274086 0.615925 0.548138 S\n0.744278 0.898731 0.454974 S\n0.261338 0.503948 0.743902 S\n0.724381 0.782659 0.650647 S\n0.746009 0.615727 0.548503 S\n0.268780 0.329295 0.650304 S\n0.260831 0.191029 0.851206 S\n0.732681 0.472729 0.749362 S\n0.276669 0.017635 0.748944 S\n0.260748 0.913113 0.944883 S\n0.739235 0.294344 0.655124 S\n0.725311 0.191706 0.851510 S\n0.250480 0.704596 0.849569 S\n0.738062 0.011373 0.749417 S\n0.745451 0.883352 0.944918 S\n0.273649 0.422756 0.947322 S\n0.747710 0.707505 0.854546 S\n0.752316 0.422394 0.947327 S\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"S"
],
"chemical_system": "Fe-Ni-S",
"density": 4.833861948589119,
"density_atomic": 0.06771565332322528,
"volume": 1033.734396179727,
"volume_molar": 8.893277203211317,
"formula_full": "Fe12 Ni18 S40",
"formula_reduced": "Fe6Ni9S20",
"formula_anonymous": "A6B9C20",
"energy": -355.53726901,
"energy_per_atom": -5.0791038429999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.41726901,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0570122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.045000Z",
"spacegroup": 1
}
]
}