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{
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"results": [
{
"id": "mp-556297",
"created_at": "2022-09-04T14:41:24.884013Z",
"structure_string": "Fe8 S24 N16 Cl32\n1.0\n11.835256 0.000000 0.000000\n0.000000 12.661526 0.000000\n0.000000 3.006112 14.095576\nFe S N Cl\n8 24 16 32\ndirect\n0.647314 0.033296 0.264612 Fe\n0.197114 0.553983 0.232360 Fe\n0.802886 0.446017 0.767640 Fe\n0.697114 0.446017 0.267640 Fe\n0.147314 0.966704 0.235388 Fe\n0.852686 0.033296 0.764612 Fe\n0.302886 0.553983 0.732360 Fe\n0.352686 0.966704 0.735388 Fe\n0.469363 0.738085 0.070458 S\n0.530637 0.261915 0.929542 S\n0.018794 0.771153 0.948622 S\n0.856731 0.870099 0.483080 S\n0.873370 0.715245 0.433228 S\n0.842369 0.639889 0.031935 S\n0.356731 0.129901 0.016920 S\n0.969363 0.261915 0.429542 S\n0.143959 0.203340 0.919459 S\n0.856041 0.796660 0.080541 S\n0.356041 0.203340 0.419459 S\n0.981206 0.228847 0.051378 S\n0.373370 0.284755 0.066772 S\n0.030637 0.738085 0.570458 S\n0.657631 0.639889 0.531935 S\n0.157631 0.360111 0.968065 S\n0.643959 0.796660 0.580541 S\n0.626630 0.715245 0.933229 S\n0.643269 0.870099 0.983080 S\n0.143269 0.129901 0.516920 S\n0.342369 0.360111 0.468065 S\n0.518794 0.228847 0.551378 S\n0.481206 0.771153 0.448622 S\n0.126630 0.284755 0.566771 S\n0.949779 0.661906 0.963544 N\n0.039860 0.153348 0.443746 N\n0.020120 0.328085 0.501505 N\n0.463681 0.160544 0.482582 N\n0.460140 0.153348 0.943746 N\n0.550221 0.661906 0.463544 N\n0.520120 0.671915 0.998495 N\n0.050221 0.338094 0.036456 N\n0.449779 0.338094 0.536456 N\n0.479880 0.328085 0.001505 N\n0.979880 0.671915 0.498495 N\n0.539860 0.846652 0.056254 N\n0.536319 0.839456 0.517418 N\n0.963681 0.839456 0.017418 N\n0.036319 0.160544 0.982582 N\n0.960140 0.846652 0.556254 N\n0.197318 0.142437 0.188358 Cl\n0.037348 0.033818 0.777223 Cl\n0.774025 0.120988 0.863250 Cl\n0.686045 0.623590 0.200436 Cl\n0.833994 0.377209 0.196882 Cl\n0.813955 0.623590 0.700436 Cl\n0.237710 0.568263 0.080341 Cl\n0.166006 0.622791 0.803118 Cl\n0.532785 0.372724 0.250349 Cl\n0.805511 0.093599 0.615377 Cl\n0.305511 0.906401 0.884623 Cl\n0.467215 0.627276 0.749651 Cl\n0.194489 0.906401 0.384623 Cl\n0.302682 0.142437 0.688358 Cl\n0.725975 0.120988 0.363250 Cl\n0.462652 0.033818 0.277223 Cl\n0.737710 0.431737 0.419659 Cl\n0.666006 0.377209 0.696882 Cl\n0.762290 0.431737 0.919659 Cl\n0.694489 0.093599 0.115377 Cl\n0.225975 0.879012 0.136750 Cl\n0.262290 0.568263 0.580341 Cl\n0.537348 0.966182 0.722777 Cl\n0.962652 0.966182 0.222777 Cl\n0.333994 0.622791 0.303118 Cl\n0.313955 0.376410 0.799564 Cl\n0.967215 0.372724 0.750349 Cl\n0.697318 0.857563 0.311642 Cl\n0.186045 0.376410 0.299564 Cl\n0.802682 0.857563 0.811642 Cl\n0.032785 0.627276 0.249651 Cl\n0.274025 0.879012 0.636750 Cl\n",
"nsites": 80,
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"elements": [
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"volume": 2112.2559149807453,
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"formula_full": "Fe8 S24 N16 Cl32",
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"updated_at": "2021-11-28T01:35:19.604000Z",
"spacegroup": 14
},
{
"id": "mp-760375",
"created_at": "2022-09-04T14:41:47.031433Z",
"structure_string": "Li3 V1 S4\n1.0\n5.955422 0.000000 0.000000\n0.000000 5.955422 0.000000\n0.000000 0.000000 5.955422\nLi V S\n3 1 4\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.209620 0.209620 0.209620 S\n0.209620 0.790380 0.790380 S\n0.790380 0.209620 0.790380 S\n0.790380 0.790380 0.209620 S\n",
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"formula_full": "Li3 V1 S4",
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{
"id": "mp-676580",
"created_at": "2022-09-04T14:48:10.799263Z",
"structure_string": "Ba11 Nb6 S28\n1.0\n7.020253 0.000000 0.000000\n-0.069440 12.035474 0.000000\n-3.448822 -2.085789 14.061885\nBa Nb S\n11 6 28\ndirect\n0.102496 0.033420 0.215395 Ba\n0.305042 0.105489 0.605514 Ba\n0.609362 0.533751 0.211286 Ba\n0.801899 0.593983 0.603531 Ba\n0.965587 0.657984 0.995771 Ba\n0.988100 0.280850 0.001346 Ba\n0.197585 0.399689 0.397419 Ba\n0.393532 0.460954 0.787942 Ba\n0.497752 0.854669 0.007147 Ba\n0.697516 0.899819 0.396149 Ba\n0.889090 0.965342 0.785321 Ba\n0.625400 0.216405 0.266768 Nb\n0.760238 0.243444 0.500136 Nb\n0.864863 0.292103 0.735262 Nb\n0.135680 0.701419 0.264167 Nb\n0.253808 0.755711 0.499680 Nb\n0.354441 0.787559 0.732438 Nb\n0.861936 0.283855 0.199276 S\n0.601019 0.028164 0.204872 S\n0.342477 0.283284 0.184921 S\n0.950979 0.151296 0.400424 S\n0.696189 0.395038 0.397034 S\n0.452455 0.155139 0.398482 S\n0.045011 0.353134 0.606627 S\n0.798612 0.100772 0.603110 S\n0.567703 0.352045 0.609334 S\n0.155114 0.213287 0.806939 S\n0.921233 0.468192 0.825635 S\n0.648766 0.215100 0.808299 S\n0.615822 0.448050 0.000232 S\n0.334153 0.786251 0.184556 S\n0.839517 0.778787 0.189692 S\n0.102101 0.525739 0.173451 S\n0.435477 0.648494 0.390160 S\n0.197076 0.896950 0.395819 S\n0.956460 0.646554 0.390483 S\n0.548325 0.846753 0.600668 S\n0.296750 0.604309 0.602847 S\n0.053206 0.845504 0.601959 S\n0.652734 0.717869 0.809274 S\n0.401222 0.971233 0.802744 S\n0.150782 0.722786 0.818172 S\n0.846725 0.008442 0.999722 S\n0.454237 0.594064 0.998039 S\n0.144401 0.008147 0.000310 S\n",
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"density": 4.145143294983296,
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"volume": 1188.117806272781,
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"formula_full": "Ba11 Nb6 S28",
"formula_reduced": "Ba11(Nb3S14)2",
"formula_anonymous": "A6B11C28",
"energy": -276.70063692,
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{
"id": "mp-977296",
"created_at": "2022-09-04T14:47:41.438703Z",
"structure_string": "Np2 Sb6\n1.0\n3.232807 -5.599386 0.000000\n3.232807 5.599386 0.000000\n0.000000 0.000000 5.834239\nNp Sb\n2 6\ndirect\n0.333333 0.666667 0.750000 Np\n0.666667 0.333333 0.250000 Np\n0.172952 0.345904 0.250000 Sb\n0.654096 0.827048 0.250000 Sb\n0.172952 0.827048 0.250000 Sb\n0.827048 0.654096 0.750000 Sb\n0.345904 0.172952 0.750000 Sb\n0.827048 0.172952 0.750000 Sb\n",
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"formula_full": "Np2 Sb6",
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{
"id": "mp-1223477",
"created_at": "2022-09-04T14:44:23.388662Z",
"structure_string": "K1 As2 Rh1\n1.0\n-2.051126 2.051126 6.275601\n2.051126 -2.051126 6.275601\n2.051126 2.051126 -6.275601\nK As Rh\n1 2 1\ndirect\n0.000000 0.000000 0.000000 K\n0.657347 0.657347 0.000000 As\n0.342653 0.342653 0.000000 As\n0.250000 0.750000 0.500000 Rh\n",
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"formula_full": "K1 As2 Rh1",
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{
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"structure_string": "Cd1 In2 Se4\n1.0\n-2.882180 2.882180 5.561972\n2.882180 -2.882180 5.561972\n2.882180 2.882180 -5.561972\nCd In Se\n1 2 4\ndirect\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.739508 0.739508 0.000000 Se\n0.490681 0.990681 0.500000 Se\n0.009319 0.509319 0.500000 Se\n0.260492 0.260492 0.000000 Se\n",
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{
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{
"id": "mp-551451",
"created_at": "2022-09-04T14:42:07.648485Z",
"structure_string": "Fe1 Bi1 O3\n1.0\n5.430644 0.000000 0.000000\n2.288260 4.955744 0.000000\n2.113503 1.410659 4.904916\nFe Bi O\n1 1 3\ndirect\n0.271751 0.273533 0.283309 Fe\n0.008204 0.039124 0.010625 Bi\n0.009684 0.181800 0.598896 O\n0.604299 0.004128 0.187857 O\n0.220061 0.615416 0.033314 O\n",
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"formula_full": "Fe1 Bi1 O3",
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{
"id": "mp-31038",
"created_at": "2022-09-04T14:46:27.528108Z",
"structure_string": "Cu4 Se8 Cl4\n1.0\n4.961405 0.000000 0.000000\n0.000000 7.758399 0.000000\n0.000000 5.001302 10.973718\nCu Se Cl\n4 8 4\ndirect\n0.359592 0.175573 0.751950 Cu\n0.859592 0.824427 0.748050 Cu\n0.640408 0.824427 0.248050 Cu\n0.140408 0.175573 0.251950 Cu\n0.468995 0.302978 0.341614 Se\n0.968995 0.697022 0.158386 Se\n0.531005 0.697022 0.658386 Se\n0.031005 0.302978 0.841614 Se\n0.310041 0.583247 0.338247 Se\n0.810041 0.416753 0.161753 Se\n0.689959 0.416753 0.661753 Se\n0.189959 0.583247 0.838247 Se\n0.610024 0.915995 0.876661 Cl\n0.110024 0.084005 0.623339 Cl\n0.389976 0.084005 0.123339 Cl\n0.889976 0.915995 0.376661 Cl\n",
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"density": 4.039938234528821,
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"volume": 422.406494045385,
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"formula_full": "Cu4 Se8 Cl4",
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{
"id": "mp-1220240",
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"structure_string": "Nd10 Co2 Si4\n1.0\n0.000000 5.590910 6.830615\n5.530355 0.000000 6.830615\n5.530355 5.590910 0.000000\nNd Co Si\n10 2 4\ndirect\n0.000000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.194296 0.522654 0.805704 Nd\n0.522654 0.194296 0.477346 Nd\n0.035432 0.676051 0.323949 Nd\n0.676051 0.035432 0.964568 Nd\n0.805704 0.477346 0.194296 Nd\n0.477346 0.805704 0.522654 Nd\n0.964568 0.323949 0.676051 Nd\n0.323949 0.964568 0.035432 Nd\n0.383840 0.616160 0.383840 Co\n0.616160 0.383840 0.616160 Co\n0.750000 0.750000 0.750000 Si\n0.250000 0.250000 0.250000 Si\n0.115490 0.884510 0.884510 Si\n0.884510 0.115490 0.115490 Si\n",
"nsites": 16,
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{
"id": "mp-1209333",
"created_at": "2022-09-04T14:41:59.058962Z",
"structure_string": "Pr6 Bi8 Pt6\n1.0\n-5.091638 5.091638 5.091638\n5.091638 -5.091638 5.091638\n5.091638 5.091638 -5.091638\nPr Bi Pt\n6 8 6\ndirect\n0.125000 0.875000 0.250000 Pr\n0.375000 0.625000 0.750000 Pr\n0.875000 0.250000 0.125000 Pr\n0.625000 0.750000 0.375000 Pr\n0.250000 0.125000 0.875000 Pr\n0.750000 0.375000 0.625000 Pr\n0.326422 0.326422 0.326422 Bi\n0.173578 0.500000 0.000000 Bi\n0.000000 0.173578 0.500000 Bi\n0.826422 0.826422 0.826422 Bi\n0.500000 0.000000 0.173578 Bi\n0.673578 0.500000 0.000000 Bi\n0.500000 0.000000 0.673578 Bi\n0.000000 0.673578 0.500000 Bi\n0.625000 0.375000 0.250000 Pt\n0.875000 0.125000 0.750000 Pt\n0.375000 0.250000 0.625000 Pt\n0.125000 0.750000 0.875000 Pt\n0.250000 0.625000 0.375000 Pt\n0.750000 0.875000 0.125000 Pt\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pr",
"Bi",
"Pt"
],
"chemical_system": "Bi-Pr-Pt",
"density": 11.597999784873304,
"density_atomic": 0.03787890772022629,
"volume": 527.9983295115068,
"volume_molar": 15.898401306815781,
"formula_full": "Pr6 Bi8 Pt6",
"formula_reduced": "Pr3Bi4Pt3",
"formula_anonymous": "A3B3C4",
"energy": -113.0651293,
"energy_per_atom": -5.653256465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.0651293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0182567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.986000Z",
"spacegroup": 220
},
{
"id": "mp-1105994",
"created_at": "2022-09-04T14:39:08.629807Z",
"structure_string": "Th8 Se12\n1.0\n11.405931 0.000000 0.000000\n0.000000 4.076032 0.000000\n0.000000 0.000000 11.356959\nTh Se\n8 12\ndirect\n0.479610 0.250000 0.185091 Th\n0.979610 0.250000 0.314909 Th\n0.520390 0.750000 0.814909 Th\n0.020390 0.750000 0.685091 Th\n0.699364 0.750000 0.486414 Th\n0.199364 0.750000 0.013586 Th\n0.300636 0.250000 0.513586 Th\n0.800636 0.250000 0.986414 Th\n0.551083 0.250000 0.620947 Se\n0.051083 0.250000 0.879053 Se\n0.448917 0.750000 0.379053 Se\n0.948917 0.750000 0.120947 Se\n0.623016 0.750000 0.056556 Se\n0.123016 0.750000 0.443444 Se\n0.376984 0.250000 0.943444 Se\n0.876984 0.250000 0.556556 Se\n0.720299 0.250000 0.293129 Se\n0.220299 0.250000 0.206871 Se\n0.279701 0.750000 0.706871 Se\n0.779701 0.750000 0.793129 Se\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Th",
"Se"
],
"chemical_system": "Se-Th",
"density": 8.817988698059938,
"density_atomic": 0.03787909661032521,
"volume": 527.9956965644301,
"volume_molar": 15.898322026926236,
"formula_full": "Th8 Se12",
"formula_reduced": "Th2Se3",
"formula_anonymous": "A2B3",
"energy": -140.98331911999998,
"energy_per_atom": -7.049165955999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.31931912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1753186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.655000Z",
"spacegroup": 62
}
]
}