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{
"id": "mp-558270",
"created_at": "2022-09-04T14:39:09.920358Z",
"structure_string": "Al8 S40 N40 Cl32\n1.0\n9.903770 0.000000 0.000000\n0.000000 14.336760 0.000000\n0.000000 0.000000 21.484999\nAl S N Cl\n8 40 40 32\ndirect\n0.944459 0.250000 0.370486 Al\n0.055541 0.750000 0.629514 Al\n0.444459 0.250000 0.129514 Al\n0.466333 0.750000 0.380752 Al\n0.966333 0.750000 0.119248 Al\n0.033667 0.250000 0.880752 Al\n0.555541 0.750000 0.870486 Al\n0.533667 0.250000 0.619248 Al\n0.412338 0.394810 0.368710 S\n0.572047 0.893556 0.046558 S\n0.912338 0.105190 0.131290 S\n0.518600 0.101633 0.822072 S\n0.018600 0.398367 0.677928 S\n0.072047 0.893556 0.453442 S\n0.412338 0.105190 0.368710 S\n0.087662 0.605190 0.868710 S\n0.199211 0.509799 0.979449 S\n0.199211 0.990201 0.979449 S\n0.927953 0.393556 0.546558 S\n0.699211 0.990201 0.520551 S\n0.572047 0.606444 0.046558 S\n0.087662 0.894810 0.868710 S\n0.794890 0.969294 0.728061 S\n0.300789 0.490201 0.479449 S\n0.427953 0.393556 0.953442 S\n0.427953 0.106444 0.953442 S\n0.705110 0.030706 0.228061 S\n0.587662 0.605190 0.631290 S\n0.018600 0.101633 0.677928 S\n0.518600 0.398367 0.822072 S\n0.205110 0.469294 0.271939 S\n0.981400 0.601633 0.322072 S\n0.912338 0.394810 0.131290 S\n0.800789 0.009799 0.020551 S\n0.481400 0.898367 0.177928 S\n0.072047 0.606444 0.453442 S\n0.705110 0.469294 0.228061 S\n0.981400 0.898367 0.322072 S\n0.927953 0.106444 0.546558 S\n0.294890 0.530706 0.771939 S\n0.587662 0.894810 0.631290 S\n0.794890 0.530706 0.728061 S\n0.205110 0.030706 0.271939 S\n0.800789 0.490201 0.020551 S\n0.294890 0.969294 0.771939 S\n0.300789 0.009799 0.479449 S\n0.481400 0.601633 0.177928 S\n0.699211 0.509799 0.520551 S\n0.589439 0.965649 0.205362 N\n0.313740 0.467177 0.936101 N\n0.605838 0.573983 0.561169 N\n0.186770 0.932272 0.818297 N\n0.514585 0.127042 0.893684 N\n0.313740 0.032823 0.936101 N\n0.813740 0.032823 0.563899 N\n0.186770 0.567728 0.818297 N\n0.014585 0.127042 0.606316 N\n0.313230 0.432272 0.318297 N\n0.605838 0.926017 0.561169 N\n0.410561 0.034351 0.794638 N\n0.813740 0.467177 0.563899 N\n0.089439 0.534351 0.294638 N\n0.894162 0.426017 0.061169 N\n0.514585 0.372958 0.893684 N\n0.910561 0.034351 0.705362 N\n0.105838 0.573983 0.938831 N\n0.894162 0.073983 0.061169 N\n0.394162 0.073983 0.438831 N\n0.485415 0.872958 0.106316 N\n0.686260 0.532823 0.063899 N\n0.910561 0.465649 0.705362 N\n0.985415 0.627042 0.393684 N\n0.813230 0.067728 0.181703 N\n0.186260 0.532823 0.436101 N\n0.985415 0.872958 0.393684 N\n0.014585 0.372958 0.606316 N\n0.589439 0.534351 0.205362 N\n0.186260 0.967177 0.436101 N\n0.686770 0.932272 0.681703 N\n0.313230 0.067728 0.318297 N\n0.686770 0.567728 0.681703 N\n0.686260 0.967177 0.063899 N\n0.813230 0.432272 0.181703 N\n0.410561 0.465649 0.794638 N\n0.394162 0.426017 0.438831 N\n0.485415 0.627042 0.106316 N\n0.089439 0.965649 0.294638 N\n0.105838 0.926017 0.938831 N\n0.412009 0.126216 0.630595 Cl\n0.805977 0.750000 0.187956 Cl\n0.087991 0.626216 0.130595 Cl\n0.375243 0.750000 0.472275 Cl\n0.875243 0.750000 0.027725 Cl\n0.882112 0.750000 0.568220 Cl\n0.673489 0.874491 0.888222 Cl\n0.826511 0.374491 0.388222 Cl\n0.912009 0.126216 0.869405 Cl\n0.173489 0.625509 0.611778 Cl\n0.587991 0.873784 0.369405 Cl\n0.912009 0.373784 0.869405 Cl\n0.987781 0.750000 0.724955 Cl\n0.382112 0.750000 0.931780 Cl\n0.694023 0.250000 0.687956 Cl\n0.012219 0.250000 0.275045 Cl\n0.412009 0.373784 0.630595 Cl\n0.826511 0.125509 0.388222 Cl\n0.087991 0.873784 0.130595 Cl\n0.624757 0.250000 0.527725 Cl\n0.194023 0.250000 0.812044 Cl\n0.673489 0.625509 0.888222 Cl\n0.117888 0.250000 0.431780 Cl\n0.326511 0.374491 0.111778 Cl\n0.512219 0.250000 0.224955 Cl\n0.124757 0.250000 0.972275 Cl\n0.173489 0.874491 0.611778 Cl\n0.305977 0.750000 0.312044 Cl\n0.326511 0.125509 0.111778 Cl\n0.587991 0.626216 0.369405 Cl\n0.617888 0.250000 0.068220 Cl\n0.487781 0.750000 0.775045 Cl\n",
"nsites": 120,
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"elements": [
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"S",
"N",
"Cl"
],
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"volume": 3050.6114704900483,
"volume_molar": 15.309343066134716,
"formula_full": "Al8 S40 N40 Cl32",
"formula_reduced": "AlS5N5Cl4",
"formula_anonymous": "AB4C5D5",
"energy": -638.00862195,
"energy_per_atom": -5.31673851625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:36.133000Z",
"spacegroup": 62
},
{
"id": "mp-1016058",
"created_at": "2022-09-04T14:39:09.943649Z",
"structure_string": "Cr4 N8\n1.0\n-2.797054 4.588379 5.468736\n2.797054 -4.588379 5.468736\n2.797054 4.588379 -5.468736\nCr N\n4 8\ndirect\n0.755533 0.900271 0.853631 Cr\n0.244467 0.098098 0.144738 Cr\n0.453360 0.598098 0.853631 Cr\n0.546640 0.400271 0.144738 Cr\n0.659341 0.691814 0.500646 N\n0.340659 0.841305 0.032473 N\n0.308832 0.341305 0.500646 N\n0.691168 0.191814 0.032473 N\n0.658848 0.738676 0.897524 N\n0.341152 0.238676 0.079828 N\n0.000000 0.974416 0.974416 N\n0.500000 0.474416 0.974416 N\n",
"nsites": 12,
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"elements": [
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"N"
],
"chemical_system": "Cr-N",
"density": 1.8929692574656924,
"density_atomic": 0.0427439016369953,
"volume": 280.74180269996396,
"volume_molar": 14.088888775627757,
"formula_full": "Cr4 N8",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -106.51003387,
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"updated_at": "2021-11-28T01:34:27.288000Z",
"spacegroup": 46
},
{
"id": "mp-867",
"created_at": "2022-09-04T14:39:09.945640Z",
"structure_string": "Er1 Cd1\n1.0\n3.719933 0.000000 0.000000\n0.000000 3.719933 0.000000\n0.000000 0.000000 3.719933\nEr Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Cd\n",
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"elements": [
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"Cd"
],
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"density": 9.021725863029195,
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"volume": 51.47606653169695,
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"formula_full": "Er1 Cd1",
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"energy": -6.12493333,
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"updated_at": "2021-11-28T01:34:30.827000Z",
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},
{
"id": "mp-973983",
"created_at": "2022-09-04T14:39:09.953924Z",
"structure_string": "Ni2 Pd6\n1.0\n2.694990 -4.667860 0.000000\n2.694990 4.667860 0.000000\n0.000000 0.000000 4.420514\nNi Pd\n2 6\ndirect\n0.666667 0.333333 0.250000 Ni\n0.333333 0.666667 0.750000 Ni\n0.830705 0.169295 0.750000 Pd\n0.338590 0.169295 0.750000 Pd\n0.830705 0.661410 0.750000 Pd\n0.169295 0.830705 0.250000 Pd\n0.661410 0.830705 0.250000 Pd\n0.169295 0.338590 0.250000 Pd\n",
"nsites": 8,
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"elements": [
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],
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"density": 11.28598850379075,
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"volume": 111.21868250060601,
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"formula_full": "Ni2 Pd6",
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"updated_at": "2021-11-28T01:34:33.405000Z",
"spacegroup": 194
},
{
"id": "mp-603940",
"created_at": "2022-09-04T14:39:09.965154Z",
"structure_string": "Fe2 H24 C8 N2 Cl8\n1.0\n6.596560 0.000000 0.000000\n0.000000 6.698621 0.000000\n0.000000 0.000000 14.669482\nFe H C N Cl\n2 24 8 2 8\ndirect\n0.421730 0.948955 0.750000 Fe\n0.578270 0.948955 0.250000 Fe\n0.305758 0.629760 0.524733 H\n0.076530 0.390022 0.373432 H\n0.762919 0.626605 0.592800 H\n0.694242 0.629760 0.475267 H\n0.819049 0.471291 0.118481 H\n0.237081 0.626605 0.407200 H\n0.100296 0.255724 0.942819 H\n0.148044 0.821263 0.479557 H\n0.148044 0.821263 0.020443 H\n0.305758 0.629760 0.975267 H\n0.180951 0.471291 0.881519 H\n0.899704 0.255724 0.057181 H\n0.899704 0.255724 0.442819 H\n0.923470 0.390022 0.626568 H\n0.851956 0.821263 0.520443 H\n0.100296 0.255724 0.557181 H\n0.237081 0.626605 0.092800 H\n0.180951 0.471291 0.618481 H\n0.851956 0.821263 0.979557 H\n0.819049 0.471291 0.381519 H\n0.694242 0.629760 0.024733 H\n0.076530 0.390022 0.126568 H\n0.762919 0.626605 0.907200 H\n0.923470 0.390022 0.873432 H\n0.055190 0.403296 0.918495 C\n0.815332 0.663486 0.524089 C\n0.184668 0.663486 0.024089 C\n0.944810 0.403296 0.418495 C\n0.055190 0.403296 0.581505 C\n0.944810 0.403296 0.081505 C\n0.184668 0.663486 0.475911 C\n0.815332 0.663486 0.975911 C\n0.000000 0.534844 0.500000 N\n0.000000 0.534844 0.000000 N\n0.504998 0.622826 0.250000 Cl\n0.458398 0.087142 0.375907 Cl\n0.541602 0.087142 0.624093 Cl\n0.541602 0.087142 0.875907 Cl\n0.495002 0.622826 0.750000 Cl\n0.458398 0.087142 0.124093 Cl\n0.913302 0.983093 0.250000 Cl\n0.086698 0.983093 0.750000 Cl\n",
"nsites": 44,
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"elements": [
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],
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"volume": 648.2129485838911,
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"formula_full": "Fe2 H24 C8 N2 Cl8",
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"energy": -223.48316399,
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"spacegroup": 28
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{
"id": "mp-697653",
"created_at": "2022-09-04T14:39:09.996954Z",
"structure_string": "Mg4 H32 N8 F16\n1.0\n5.770364 0.000000 0.000000\n0.000000 5.885887 0.000000\n0.000000 0.316230 13.840688\nMg H N F\n4 32 8 16\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.563684 0.353572 0.629610 H\n0.063684 0.646428 0.870390 H\n0.436316 0.646428 0.370390 H\n0.936316 0.353572 0.129610 H\n0.314399 0.495480 0.643083 H\n0.814399 0.504520 0.856917 H\n0.685601 0.504520 0.356917 H\n0.185601 0.495480 0.143083 H\n0.510083 0.499015 0.734426 H\n0.010083 0.500985 0.765574 H\n0.489917 0.500985 0.265574 H\n0.989917 0.499015 0.234426 H\n0.567627 0.635371 0.625495 H\n0.067627 0.364629 0.874505 H\n0.432373 0.364629 0.374505 H\n0.932373 0.635371 0.125495 H\n0.986073 0.989211 0.734828 H\n0.486073 0.010789 0.765172 H\n0.013927 0.010789 0.265172 H\n0.513927 0.989211 0.234828 H\n0.963686 0.822252 0.635907 H\n0.463686 0.177748 0.864093 H\n0.036314 0.177748 0.364093 H\n0.536314 0.822252 0.135907 H\n0.191503 0.996691 0.646547 H\n0.691503 0.003309 0.853453 H\n0.808497 0.003309 0.353453 H\n0.308497 0.996691 0.146547 H\n0.923902 0.101335 0.620905 H\n0.423902 0.898665 0.879095 H\n0.076098 0.898665 0.379095 H\n0.576098 0.101335 0.120905 H\n0.491111 0.495805 0.659097 N\n0.991111 0.504195 0.840903 N\n0.508889 0.504195 0.340903 N\n0.008889 0.495805 0.159097 N\n0.013441 0.979060 0.660228 N\n0.513441 0.020940 0.839772 N\n0.986559 0.020940 0.339772 N\n0.486559 0.979060 0.160228 N\n0.476806 0.000000 0.643308 F\n0.976806 0.000000 0.856692 F\n0.523194 0.000000 0.356692 F\n0.023194 0.000000 0.143308 F\n0.020506 0.494302 0.645605 F\n0.520506 0.505698 0.854395 F\n0.979494 0.505698 0.354395 F\n0.479494 0.494302 0.145605 F\n0.242400 0.756303 0.486298 F\n0.742400 0.243697 0.013702 F\n0.757600 0.243697 0.513702 F\n0.257600 0.756303 0.986298 F\n0.257240 0.258552 0.489369 F\n0.757240 0.741448 0.010631 F\n0.742760 0.741448 0.510631 F\n0.242760 0.258552 0.989369 F\n",
"nsites": 60,
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"elements": [
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"F"
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"formula_full": "Mg4 H32 N8 F16",
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"energy": -307.58185089999995,
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"spacegroup": 14
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{
"id": "mp-18115",
"created_at": "2022-09-04T14:39:10.034732Z",
"structure_string": "K4 Sn4 Hg6 S16\n1.0\n4.459489 -5.014785 0.000000\n4.459489 5.014785 0.000000\n0.000000 0.000000 20.045983\nK Sn Hg S\n4 4 6 16\ndirect\n0.859589 0.447103 0.882282 K\n0.447103 0.859589 0.117718 K\n0.359589 0.947103 0.617718 K\n0.947103 0.359589 0.382282 K\n0.375384 0.948710 0.863965 Sn\n0.948710 0.375384 0.136035 Sn\n0.875384 0.448710 0.636035 Sn\n0.448710 0.875384 0.363965 Sn\n0.312725 0.391877 0.752982 Hg\n0.391877 0.312725 0.247018 Hg\n0.812725 0.891877 0.747018 Hg\n0.891877 0.812725 0.252982 Hg\n0.015569 0.015569 0.000000 Hg\n0.515569 0.515569 0.500000 Hg\n0.230558 0.401621 0.632976 S\n0.401621 0.230558 0.367024 S\n0.730558 0.901621 0.867024 S\n0.901621 0.730558 0.132976 S\n0.326679 0.302275 0.871861 S\n0.302275 0.326679 0.128139 S\n0.826679 0.802275 0.628139 S\n0.802275 0.826679 0.371861 S\n0.239758 0.784637 0.967056 S\n0.784637 0.239758 0.032944 S\n0.739758 0.284637 0.532944 S\n0.284637 0.739758 0.467056 S\n0.220985 0.795860 0.767123 S\n0.795860 0.220985 0.232877 S\n0.295860 0.720985 0.267123 S\n0.720985 0.295860 0.732877 S\n",
"nsites": 30,
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],
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"formula_full": "K4 Sn4 Hg6 S16",
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},
{
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