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{
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"results": [
{
"id": "mp-1194357",
"created_at": "2022-09-04T14:48:15.601862Z",
"structure_string": "Nd2 B8 Cl2 O16\n1.0\n5.658270 3.295786 0.000000\n-5.658270 3.295786 0.000000\n0.000000 2.684526 9.295964\nNd B Cl O\n2 8 2 16\ndirect\n0.805541 0.220931 0.501404 Nd\n0.220931 0.805541 0.001404 Nd\n0.869640 0.766476 0.577402 B\n0.766476 0.869640 0.077402 B\n0.646085 0.153495 0.149324 B\n0.153495 0.646085 0.649324 B\n0.247352 0.063324 0.627134 B\n0.063324 0.247352 0.127134 B\n0.510175 0.439156 0.062728 B\n0.439156 0.510175 0.562728 B\n0.051717 0.691350 0.305390 Cl\n0.691350 0.051717 0.805390 Cl\n0.338146 0.905917 0.591564 O\n0.905917 0.338146 0.091564 O\n0.452331 0.309226 0.558335 O\n0.309226 0.452331 0.058335 O\n0.031454 0.005887 0.570049 O\n0.005887 0.031454 0.070049 O\n0.729229 0.652379 0.048115 O\n0.652379 0.729229 0.548115 O\n0.493108 0.219160 0.081611 O\n0.219160 0.493108 0.581611 O\n0.913952 0.586465 0.619007 O\n0.586465 0.913952 0.119007 O\n0.194737 0.007216 0.783361 O\n0.007216 0.194737 0.283361 O\n0.616483 0.148066 0.301275 O\n0.148066 0.616483 0.801275 O\n",
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],
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"density_atomic": 0.08075899964386388,
"volume": 346.7105848695026,
"volume_molar": 7.456928375235967,
"formula_full": "Nd2 B8 Cl2 O16",
"formula_reduced": "NdB4ClO8",
"formula_anonymous": "ABC4D8",
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"updated_at": "2021-11-28T01:38:49.972000Z",
"spacegroup": 9
},
{
"id": "mp-757915",
"created_at": "2022-09-04T14:48:15.611769Z",
"structure_string": "Li2 Ag2 F6\n1.0\n5.425193 -0.020028 -0.003580\n0.396397 -3.577869 -4.425048\n2.570086 1.888200 -4.438569\nLi Ag F\n2 2 6\ndirect\n0.374957 0.064117 0.284525 Li\n0.624955 0.935709 0.715620 Li\n0.161723 0.458303 0.695706 Ag\n0.838242 0.541593 0.304362 Ag\n0.061645 0.247720 0.495008 F\n0.591511 0.795515 0.134654 F\n0.297153 0.761889 0.756002 F\n0.702855 0.238255 0.243861 F\n0.408556 0.204569 0.865330 F\n0.938403 0.752330 0.504932 F\n",
"nsites": 10,
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"elements": [
"Li",
"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 4.334303495050334,
"density_atomic": 0.0759636665134039,
"volume": 131.64188169136736,
"volume_molar": 7.927659414566811,
"formula_full": "Li2 Ag2 F6",
"formula_reduced": "LiAgF3",
"formula_anonymous": "ABC3",
"energy": -41.54393917,
"energy_per_atom": -4.154393917,
"energy_above_hull": null,
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"energy_uncorrected": -38.77193917,
"band_gap": 0.3373999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000359,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:04.068000Z",
"spacegroup": 2
},
{
"id": "mp-1112221",
"created_at": "2022-09-04T14:48:15.645712Z",
"structure_string": "K2 In1 Ga1 F6\n1.0\n0.000000 4.551746 4.551746\n4.551746 0.000000 4.551746\n4.551746 4.551746 0.000000\nK In Ga F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ga\n0.268108 0.268108 0.731892 F\n0.268108 0.731892 0.731892 F\n0.731892 0.731892 0.268108 F\n0.268108 0.731892 0.268108 F\n0.731892 0.268108 0.731892 F\n0.731892 0.268108 0.268108 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"In",
"Ga",
"F"
],
"chemical_system": "F-Ga-In-K",
"density": 3.316751744422506,
"density_atomic": 0.05301953892414501,
"volume": 188.60971262513218,
"volume_molar": 11.35834238131695,
"formula_full": "K2 In1 Ga1 F6",
"formula_reduced": "K2InGaF6",
"formula_anonymous": "ABC2D6",
"energy": -46.55230848000001,
"energy_per_atom": -4.655230848,
"energy_above_hull": null,
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"energy_uncorrected": -43.78030848,
"band_gap": 2.5562,
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"is_magnetic": false,
"total_magnetization": 0.0002866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:45.625000Z",
"spacegroup": 225
},
{
"id": "mp-1198867",
"created_at": "2022-09-04T14:48:15.815833Z",
"structure_string": "H40 Rh2 C6 N18 Cl12 O2\n1.0\n7.941216 0.000000 0.000000\n3.771596 7.956756 0.000000\n3.844283 2.298374 15.948908\nH Rh C N Cl O\n40 2 6 18 12 2\ndirect\n0.870989 0.671578 0.416961 H\n0.129011 0.328422 0.583039 H\n0.082232 0.681630 0.418731 H\n0.917768 0.318370 0.581269 H\n0.897687 0.128320 0.408554 H\n0.102313 0.871680 0.591446 H\n0.103007 0.939410 0.404768 H\n0.896993 0.060590 0.595232 H\n0.597692 0.918914 0.411150 H\n0.402308 0.081086 0.588850 H\n0.604142 0.116618 0.409403 H\n0.395858 0.883382 0.590597 H\n0.796741 0.317347 0.280000 H\n0.203259 0.682653 0.720000 H\n0.819903 0.218469 0.194337 H\n0.180097 0.781531 0.805663 H\n0.691245 0.393173 0.074049 H\n0.308755 0.606827 0.925951 H\n0.554106 0.608799 0.076836 H\n0.445894 0.391201 0.923164 H\n0.621032 0.602545 0.282431 H\n0.378968 0.397455 0.717569 H\n0.554174 0.738292 0.190653 H\n0.445826 0.261708 0.809347 H\n0.180977 0.334562 0.096380 H\n0.819023 0.665438 0.903620 H\n0.091904 0.554688 0.087078 H\n0.908096 0.445312 0.912922 H\n0.114586 0.686762 0.191892 H\n0.885414 0.313238 0.808108 H\n0.221280 0.556736 0.278337 H\n0.778720 0.443264 0.721663 H\n0.353443 0.164877 0.209399 H\n0.646557 0.835123 0.790601 H\n0.354107 0.270844 0.287204 H\n0.645893 0.729156 0.712796 H\n0.311048 0.987188 0.143358 H\n0.688952 0.012812 0.856642 H\n0.503288 0.005143 0.105379 H\n0.496712 0.994857 0.894621 H\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n0.860897 0.912438 0.404428 C\n0.139103 0.087562 0.595572 C\n0.675357 0.480551 0.181765 C\n0.324643 0.519449 0.818235 C\n0.216592 0.426580 0.192268 C\n0.783408 0.573420 0.807732 C\n0.948379 0.743426 0.405206 N\n0.051621 0.256574 0.594794 N\n0.962459 0.002781 0.400452 N\n0.037541 0.997219 0.599548 N\n0.674869 0.990104 0.404139 N\n0.325131 0.009896 0.595861 N\n0.768220 0.326019 0.222082 N\n0.231780 0.673981 0.777918 N\n0.648070 0.497673 0.103237 N\n0.351930 0.502327 0.896763 N\n0.610127 0.616796 0.221014 N\n0.389873 0.383204 0.778986 N\n0.166324 0.438710 0.118844 N\n0.833676 0.561290 0.881156 N\n0.181695 0.567414 0.222739 N\n0.818305 0.432586 0.777261 N\n0.300269 0.274219 0.236666 N\n0.699731 0.725781 0.763334 N\n0.971964 0.960157 0.148678 Cl\n0.028036 0.039843 0.851322 Cl\n0.903326 0.776543 0.006229 Cl\n0.096674 0.223457 0.993771 Cl\n0.678279 0.194055 0.008719 Cl\n0.321721 0.805945 0.991281 Cl\n0.797428 0.407186 0.412148 Cl\n0.202572 0.592814 0.587852 Cl\n0.377218 0.396292 0.415899 Cl\n0.622782 0.603708 0.584101 Cl\n0.586406 0.231813 0.587512 Cl\n0.413594 0.768187 0.412488 Cl\n0.426352 0.981581 0.158319 O\n0.573648 0.018419 0.841681 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"H",
"Rh",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Rh",
"density": 1.6934868169722426,
"density_atomic": 0.07938454956601672,
"volume": 1007.7527735226547,
"volume_molar": 7.586036316792286,
"formula_full": "H40 Rh2 C6 N18 Cl12 O2",
"formula_reduced": "H20RhC3N9Cl6O",
"formula_anonymous": "ABC3D6E9F20",
"energy": -442.26767999,
"energy_per_atom": -5.5283459998749995,
"energy_above_hull": null,
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"energy_uncorrected": -427.02767999,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:38.137000Z",
"spacegroup": 2
},
{
"id": "mp-1180361",
"created_at": "2022-09-04T14:48:15.816157Z",
"structure_string": "Mo6 N4 O20\n1.0\n4.410461 6.861285 0.000000\n-4.410461 6.861285 0.000000\n0.000000 0.087384 9.317669\nMo N O\n6 4 20\ndirect\n0.999982 0.185954 0.007372 Mo\n0.814046 0.000018 0.492628 Mo\n0.000018 0.814046 0.992628 Mo\n0.185954 0.999982 0.507372 Mo\n0.690163 0.309837 0.750000 Mo\n0.309837 0.690163 0.250000 Mo\n0.221011 0.383223 0.550465 N\n0.616777 0.778989 0.949535 N\n0.778989 0.616777 0.449535 N\n0.383223 0.221011 0.050465 N\n0.904827 0.321470 0.829384 O\n0.678530 0.095173 0.670616 O\n0.095173 0.678530 0.170616 O\n0.321470 0.904827 0.329384 O\n0.928927 0.164520 0.534819 O\n0.835480 0.071073 0.965181 O\n0.071073 0.835480 0.465181 O\n0.164520 0.928927 0.034819 O\n0.619506 0.479439 0.622383 O\n0.520561 0.380494 0.877617 O\n0.380494 0.520561 0.377617 O\n0.479439 0.619506 0.122383 O\n0.814857 0.710764 0.526231 O\n0.289236 0.185143 0.973769 O\n0.185143 0.289236 0.473769 O\n0.710764 0.814857 0.026231 O\n0.067530 0.695019 0.836987 O\n0.304981 0.932470 0.663013 O\n0.932470 0.304981 0.163013 O\n0.695019 0.067530 0.336987 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mo",
"N",
"O"
],
"chemical_system": "Mo-N-O",
"density": 2.802217367536936,
"density_atomic": 0.05319790568992825,
"volume": 563.9319745942514,
"volume_molar": 11.320259100237752,
"formula_full": "Mo6 N4 O20",
"formula_reduced": "Mo3(NO5)2",
"formula_anonymous": "A2B3C10",
"energy": -233.55679013,
"energy_per_atom": -7.785226337666667,
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"updated_at": "2021-11-28T01:38:41.698000Z",
"spacegroup": 15
},
{
"id": "mp-35236",
"created_at": "2022-09-04T14:48:15.826762Z",
"structure_string": "Ga8 Ni4 O16\n1.0\n-2.931380 5.077296 0.000001\n2.988505 1.725414 4.880232\n5.890883 3.401101 -4.809909\nGa Ni O\n8 4 16\ndirect\n0.000000 0.000000 0.992281 Ga\n0.500000 0.500000 0.492281 Ga\n0.000000 0.500000 0.257719 Ga\n0.500000 0.000000 0.757719 Ga\n0.000000 0.750002 0.625000 Ga\n0.500000 0.249998 0.125000 Ga\n0.000000 0.249998 0.625000 Ga\n0.500000 0.750002 0.125000 Ga\n0.750000 0.500000 0.875000 Ni\n0.250000 0.500000 0.875000 Ni\n0.250000 0.000000 0.375000 Ni\n0.750000 0.000000 0.375000 Ni\n0.000000 0.757891 0.386926 O\n0.500000 0.257895 0.886925 O\n0.000000 0.242109 0.386926 O\n0.500000 0.742105 0.886924 O\n0.000000 0.257895 0.863076 O\n0.500000 0.757891 0.363074 O\n0.000000 0.742106 0.863076 O\n0.500000 0.242109 0.363074 O\n0.235117 0.000000 0.623799 O\n0.735114 0.500000 0.123797 O\n0.764884 0.000000 0.623799 O\n0.264886 0.500000 0.123796 O\n0.235114 0.500000 0.626204 O\n0.735116 0.000000 0.126201 O\n0.764886 0.500000 0.626203 O\n0.264883 0.000000 0.126201 O\n",
"nsites": 28,
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],
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"density": 5.964225492189852,
"density_atomic": 0.09591238098983318,
"volume": 291.93311344202823,
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"formula_full": "Ga8 Ni4 O16",
"formula_reduced": "Ga2NiO4",
"formula_anonymous": "AB2C4",
"energy": -182.80270266,
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"spacegroup": 74
},
{
"id": "mp-1228845",
"created_at": "2022-09-04T14:48:15.965198Z",
"structure_string": "Al1 Ni4 As3\n1.0\n1.819555 -3.151561 0.000000\n1.819555 3.151561 0.000000\n0.000000 0.000000 9.946283\nAl Ni As\n1 4 3\ndirect\n0.666667 0.333333 0.000000 Al\n0.000000 0.000000 0.126824 Ni\n0.000000 0.000000 0.625901 Ni\n0.000000 0.000000 0.374099 Ni\n0.000000 0.000000 0.873176 Ni\n0.666667 0.333333 0.500000 As\n0.333333 0.666667 0.243352 As\n0.333333 0.666667 0.756648 As\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.082197406310816,
"density_atomic": 0.07013071621833765,
"volume": 114.0726978331953,
"volume_molar": 8.587023040305613,
"formula_full": "Al1 Ni4 As3",
"formula_reduced": "AlNi4As3",
"formula_anonymous": "AB3C4",
"energy": -43.45236082,
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"updated_at": "2021-11-28T01:40:05.073000Z",
"spacegroup": 187
},
{
"id": "mp-569349",
"created_at": "2022-09-04T14:48:15.560648Z",
"structure_string": "Rb16 Hg8 P8 Se40\n1.0\n18.064917 0.000000 0.000000\n0.000000 18.064917 0.000000\n0.000000 0.000000 7.376903\nRb Hg P Se\n16 8 8 40\ndirect\n0.147326 0.173495 0.021820 Rb\n0.411655 0.121319 0.985353 Rb\n0.647326 0.673495 0.478180 Rb\n0.621319 0.088345 0.485353 Rb\n0.826505 0.147326 0.978180 Rb\n0.088345 0.378681 0.514647 Rb\n0.352674 0.326505 0.478180 Rb\n0.588345 0.878681 0.985353 Rb\n0.878681 0.411655 0.014647 Rb\n0.378681 0.911655 0.485353 Rb\n0.673495 0.352674 0.521820 Rb\n0.911655 0.621319 0.514647 Rb\n0.852674 0.826505 0.021820 Rb\n0.121319 0.588345 0.014647 Rb\n0.173495 0.852674 0.978180 Rb\n0.326505 0.647326 0.521820 Rb\n0.130163 0.937790 0.474186 Hg\n0.869837 0.062210 0.474186 Hg\n0.562210 0.630163 0.974186 Hg\n0.437790 0.369837 0.974186 Hg\n0.630163 0.437790 0.025814 Hg\n0.937790 0.869837 0.525814 Hg\n0.369837 0.562210 0.025814 Hg\n0.062210 0.130163 0.525814 Hg\n0.731784 0.906084 0.518753 P\n0.268216 0.093916 0.518753 P\n0.093916 0.731784 0.481247 P\n0.406084 0.768216 0.018753 P\n0.768216 0.593916 0.981247 P\n0.231784 0.406084 0.981247 P\n0.593916 0.231784 0.018753 P\n0.906084 0.268216 0.481247 P\n0.266111 0.480298 0.211501 Se\n0.696396 0.304295 0.005252 Se\n0.803604 0.195705 0.494748 Se\n0.432729 0.489527 0.740059 Se\n0.989527 0.067271 0.240059 Se\n0.233889 0.019702 0.288499 Se\n0.489527 0.567271 0.259941 Se\n0.753841 0.537816 0.717809 Se\n0.371752 0.883769 0.972055 Se\n0.567271 0.510473 0.740059 Se\n0.116231 0.371752 0.027945 Se\n0.037816 0.746159 0.217809 Se\n0.519702 0.266111 0.788499 Se\n0.962184 0.253841 0.217809 Se\n0.019702 0.766111 0.711501 Se\n0.010473 0.932729 0.240059 Se\n0.067271 0.010473 0.759941 Se\n0.246159 0.462184 0.717809 Se\n0.804295 0.803604 0.505252 Se\n0.883769 0.628248 0.027945 Se\n0.128248 0.616231 0.527945 Se\n0.628248 0.116231 0.972055 Se\n0.537816 0.246159 0.282191 Se\n0.510473 0.432729 0.259941 Se\n0.480298 0.733889 0.788499 Se\n0.746159 0.962184 0.782191 Se\n0.253841 0.037816 0.782191 Se\n0.980298 0.233889 0.711501 Se\n0.196396 0.804295 0.494748 Se\n0.695705 0.696396 0.994748 Se\n0.462184 0.753841 0.282191 Se\n0.383769 0.128248 0.472055 Se\n0.195705 0.196396 0.505252 Se\n0.932729 0.989527 0.759941 Se\n0.616231 0.871752 0.472055 Se\n0.733889 0.519702 0.211501 Se\n0.303604 0.695705 0.005252 Se\n0.766111 0.980298 0.288499 Se\n0.871752 0.383769 0.527945 Se\n0.304295 0.303604 0.994748 Se\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"P",
"Se"
],
"chemical_system": "Hg-P-Rb-Se",
"density": 4.399613105885109,
"density_atomic": 0.02990793874497462,
"volume": 2407.3875707030475,
"volume_molar": 20.135592798122502,
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