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{
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"results": [
{
"id": "mp-780287",
"created_at": "2022-09-04T14:41:36.100360Z",
"structure_string": "Li6 Mn4 Si4 O16\n1.0\n10.808099 0.000000 0.000000\n0.000000 5.275805 0.000000\n0.000000 0.105323 6.328374\nLi Mn Si O\n6 4 4 16\ndirect\n0.833471 0.544695 0.751988 Li\n0.333471 0.455305 0.248012 Li\n0.670583 0.045147 0.241082 Li\n0.170750 0.967071 0.240575 Li\n0.670750 0.032929 0.759425 Li\n0.170583 0.954853 0.758918 Li\n0.582659 0.436561 0.493721 Mn\n0.082659 0.563439 0.506279 Mn\n0.417759 0.069853 0.981862 Mn\n0.917759 0.930147 0.018138 Mn\n0.918337 0.055348 0.509182 Si\n0.418337 0.944652 0.490818 Si\n0.575617 0.561786 0.998514 Si\n0.075617 0.438214 0.001486 Si\n0.339758 0.006726 0.701448 O\n0.842631 0.939245 0.715620 O\n0.936134 0.363657 0.538663 O\n0.563108 0.060144 0.504148 O\n0.436134 0.636343 0.461337 O\n0.063108 0.939856 0.495852 O\n0.839758 0.993274 0.298552 O\n0.342631 0.060755 0.284380 O\n0.149700 0.546407 0.216923 O\n0.643135 0.435722 0.213672 O\n0.434285 0.462926 0.996839 O\n0.934285 0.537074 0.003161 O\n0.589446 0.873708 0.001107 O\n0.089446 0.126292 0.998893 O\n0.649700 0.453593 0.783077 O\n0.143135 0.564278 0.786328 O\n",
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.8978352702489376,
"density_atomic": 0.08313637192001615,
"volume": 360.8528891405365,
"volume_molar": 7.243689640189954,
"formula_full": "Li6 Mn4 Si4 O16",
"formula_reduced": "Li3Mn2(SiO4)2",
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"energy": -226.70866993,
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"updated_at": "2021-11-28T01:35:28.010000Z",
"spacegroup": 4
},
{
"id": "mp-1028064",
"created_at": "2022-09-04T14:41:36.104771Z",
"structure_string": "Mg14 Mn1 Nb1\n1.0\n6.334217 0.062817 0.000000\n-3.112708 5.391367 0.000000\n0.000000 0.000000 10.026513\nMg Mn Nb\n14 1 1\ndirect\n0.167186 0.333592 0.625000 Mg\n0.166997 0.833498 0.625000 Mg\n0.663569 0.334190 0.125000 Mg\n0.665592 0.332780 0.625000 Mg\n0.663569 0.829378 0.125000 Mg\n0.665592 0.832811 0.625000 Mg\n0.328398 0.162472 0.365792 Mg\n0.328398 0.162472 0.884208 Mg\n0.328398 0.665927 0.365792 Mg\n0.328398 0.665927 0.884208 Mg\n0.841358 0.170679 0.368884 Mg\n0.841358 0.170679 0.881116 Mg\n0.841737 0.670869 0.371213 Mg\n0.841737 0.670869 0.878787 Mg\n0.169848 0.334924 0.125000 Mn\n0.157869 0.828934 0.125000 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Nb"
],
"chemical_system": "Mg-Mn-Nb",
"density": 2.353691096581794,
"density_atomic": 0.0464620863243618,
"volume": 344.3668002401047,
"volume_molar": 12.961408400729452,
"formula_full": "Mg14 Mn1 Nb1",
"formula_reduced": "Mg14MnNb",
"formula_anonymous": "ABC14",
"energy": -39.83369408,
"energy_per_atom": -2.48960588,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:26.605000Z",
"spacegroup": 38
},
{
"id": "mp-1200093",
"created_at": "2022-09-04T14:41:36.106425Z",
"structure_string": "Cs8 P4 H12 Se4 O32\n1.0\n12.483018 0.000000 0.000000\n0.000000 8.031399 0.000000\n-0.148019 0.000000 10.363862\nCs P H Se O\n8 4 12 4 32\ndirect\n0.553990 0.164922 0.835009 Cs\n0.446010 0.664922 0.664991 Cs\n0.446010 0.835078 0.164991 Cs\n0.553990 0.335078 0.335009 Cs\n0.061562 0.161642 0.325371 Cs\n0.938438 0.661642 0.174629 Cs\n0.938438 0.838358 0.674629 Cs\n0.061562 0.338358 0.825371 Cs\n0.325240 0.167871 0.574078 P\n0.674760 0.667871 0.925922 P\n0.674760 0.832129 0.425922 P\n0.325240 0.332129 0.074078 P\n0.202417 0.376835 0.570015 H\n0.797583 0.876835 0.929985 H\n0.797583 0.623165 0.429985 H\n0.202417 0.123165 0.070015 H\n0.742431 0.994845 0.265802 H\n0.257569 0.494845 0.234198 H\n0.257569 0.005155 0.734198 H\n0.742431 0.505155 0.765802 H\n0.310652 0.949725 0.437693 H\n0.689348 0.449725 0.062307 H\n0.689348 0.050275 0.562307 H\n0.310652 0.550275 0.937693 H\n0.823603 0.166306 0.067925 Se\n0.176397 0.666306 0.432075 Se\n0.176397 0.833694 0.932075 Se\n0.823603 0.333694 0.567925 Se\n0.414719 0.291041 0.588109 O\n0.585281 0.791041 0.911891 O\n0.585281 0.708959 0.411891 O\n0.414719 0.208959 0.088109 O\n0.327491 0.029466 0.682091 O\n0.672509 0.529466 0.817909 O\n0.672509 0.970534 0.317909 O\n0.327491 0.470534 0.182091 O\n0.332970 0.073392 0.440089 O\n0.667030 0.573392 0.059911 O\n0.667030 0.926608 0.559911 O\n0.332970 0.426608 0.940089 O\n0.209495 0.247981 0.579007 O\n0.790505 0.747981 0.920993 O\n0.790505 0.752019 0.420993 O\n0.209495 0.252019 0.079007 O\n0.923124 0.303062 0.072471 O\n0.076876 0.803062 0.427529 O\n0.076876 0.696938 0.927529 O\n0.923124 0.196938 0.572471 O\n0.704157 0.261310 0.082622 O\n0.295843 0.761310 0.417378 O\n0.295843 0.738690 0.917378 O\n0.704157 0.238690 0.582622 O\n0.840019 0.029064 0.190546 O\n0.159981 0.529064 0.309454 O\n0.159981 0.970936 0.809454 O\n0.840019 0.470936 0.690546 O\n0.823947 0.060328 0.927516 O\n0.176053 0.560328 0.572484 O\n0.176053 0.939672 0.072484 O\n0.823947 0.439672 0.427516 O\n",
"nsites": 60,
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"elements": [
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"P",
"H",
"Se",
"O"
],
"chemical_system": "Cs-H-O-P-Se",
"density": 3.2395311070666453,
"density_atomic": 0.05774559092301034,
"volume": 1039.0403672549712,
"volume_molar": 10.42874557821922,
"formula_full": "Cs8 P4 H12 Se4 O32",
"formula_reduced": "Cs2PH3SeO8",
"formula_anonymous": "ABC2D3E8",
"energy": -354.63879049,
"energy_per_atom": -5.910646508166667,
"energy_above_hull": null,
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"energy_uncorrected": -332.65479049,
"band_gap": 4.1818,
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"total_magnetization": 0.1605113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.001000Z",
"spacegroup": 14
},
{
"id": "mp-1220396",
"created_at": "2022-09-04T14:41:36.109971Z",
"structure_string": "Nb2 Mo2 Se6\n1.0\n3.400239 0.000000 0.000000\n0.000000 6.652061 0.000000\n0.000000 2.418376 8.898797\nNb Mo Se\n2 2 6\ndirect\n0.250000 0.682520 0.000342 Nb\n0.750000 0.317480 0.999658 Nb\n0.250000 0.891496 0.623239 Mo\n0.750000 0.108504 0.376761 Mo\n0.250000 0.025905 0.164876 Se\n0.750000 0.974095 0.835124 Se\n0.250000 0.487941 0.792765 Se\n0.750000 0.512059 0.207235 Se\n0.250000 0.271347 0.513065 Se\n0.750000 0.728653 0.486935 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Nb",
"Mo",
"Se"
],
"chemical_system": "Mo-Nb-Se",
"density": 7.024455861410876,
"density_atomic": 0.049682453286594666,
"volume": 201.27830528647027,
"volume_molar": 12.121262863693762,
"formula_full": "Nb2 Mo2 Se6",
"formula_reduced": "NbMoSe3",
"formula_anonymous": "ABC3",
"energy": -72.24556575999999,
"energy_per_atom": -7.2245565759999995,
"energy_above_hull": null,
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"total_magnetization": 0.002108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.545000Z",
"spacegroup": 11
},
{
"id": "mp-1190313",
"created_at": "2022-09-04T14:41:36.110379Z",
"structure_string": "Dy2 Cl6 O12\n1.0\n6.525281 0.000000 0.000000\n0.000000 7.838265 0.000000\n-3.105854 0.000000 7.218252\nDy Cl O\n2 6 12\ndirect\n0.000000 0.781046 0.250000 Dy\n0.000000 0.218954 0.750000 Dy\n0.189643 0.176899 0.150400 Cl\n0.810357 0.823101 0.849600 Cl\n0.810357 0.176899 0.349600 Cl\n0.189643 0.823101 0.650400 Cl\n0.500000 0.547793 0.250000 Cl\n0.500000 0.452207 0.750000 Cl\n0.209415 0.024401 0.708016 O\n0.790585 0.975599 0.291984 O\n0.790585 0.024401 0.791984 O\n0.209415 0.975599 0.208016 O\n0.935757 0.520613 0.042547 O\n0.064243 0.479387 0.957453 O\n0.064243 0.520613 0.457453 O\n0.935757 0.479387 0.542547 O\n0.629227 0.654780 0.162180 O\n0.370773 0.345220 0.837820 O\n0.370773 0.654780 0.337820 O\n0.629227 0.345220 0.662180 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Dy",
"Cl",
"O"
],
"chemical_system": "Cl-Dy-O",
"density": 3.2820762829973344,
"density_atomic": 0.05417248961670279,
"volume": 369.19108096212506,
"volume_molar": 11.116603284452365,
"formula_full": "Dy2 Cl6 O12",
"formula_reduced": "Dy(ClO2)3",
"formula_anonymous": "AB3C6",
"energy": -94.42138141,
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"spacegroup": 13
},
{
"id": "mp-1239267",
"created_at": "2022-09-04T14:41:36.113835Z",
"structure_string": "Nb2 Cr6 Ag4 S16\n1.0\n7.305060 0.000000 0.000000\n0.000000 7.331305 0.000000\n0.000000 0.000000 10.211185\nNb Cr Ag S\n2 6 4 16\ndirect\n0.500000 0.703734 0.250000 Nb\n0.500000 0.296266 0.750000 Nb\n0.000000 0.743531 0.250000 Cr\n0.736685 0.500000 0.500000 Cr\n0.263315 0.500000 0.000000 Cr\n0.745578 0.000000 0.500000 Cr\n0.000000 0.256469 0.750000 Cr\n0.254422 0.000000 0.000000 Cr\n0.768911 0.778120 0.883775 Ag\n0.231089 0.221880 0.383775 Ag\n0.768911 0.221880 0.116225 Ag\n0.231089 0.778120 0.616225 Ag\n0.954782 0.744945 0.483507 S\n0.760349 0.502981 0.261445 S\n0.520846 0.752826 0.488548 S\n0.239651 0.497019 0.761445 S\n0.520846 0.247174 0.511452 S\n0.750292 0.042372 0.736749 S\n0.954782 0.255055 0.516493 S\n0.760349 0.497019 0.738555 S\n0.479154 0.247174 0.988548 S\n0.249708 0.042372 0.763251 S\n0.045218 0.255055 0.983507 S\n0.750292 0.957628 0.263251 S\n0.045218 0.744945 0.016493 S\n0.239651 0.502981 0.238555 S\n0.479154 0.752826 0.011452 S\n0.249708 0.957628 0.236749 S\n",
"nsites": 28,
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"Cr",
"Ag",
"S"
],
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"density": 4.379495978629393,
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"formula_full": "Nb2 Cr6 Ag4 S16",
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"energy": -180.66693219,
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},
{
"id": "mp-1026895",
"created_at": "2022-09-04T14:41:36.115564Z",
"structure_string": "Mg14 Cu1 Bi1\n1.0\n6.314339 0.000000 -0.000000\n-3.157169 5.468377 -0.000000\n-0.000000 0.000000 10.387011\nMg Cu Bi\n14 1 1\ndirect\n0.161615 0.830807 0.125000 Mg\n0.167278 0.833638 0.625000 Mg\n0.669193 0.338385 0.125000 Mg\n0.666362 0.332722 0.625000 Mg\n0.669193 0.830807 0.125000 Mg\n0.666362 0.833638 0.625000 Mg\n0.332130 0.167870 0.356345 Mg\n0.332130 0.167870 0.893655 Mg\n0.332130 0.664261 0.356345 Mg\n0.332130 0.664261 0.893655 Mg\n0.835739 0.167870 0.356345 Mg\n0.835739 0.167870 0.893655 Mg\n0.833333 0.666667 0.373700 Mg\n0.833333 0.666667 0.876300 Mg\n0.166667 0.333333 0.125000 Cu\n0.166667 0.333333 0.625000 Bi\n",
"nsites": 16,
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"elements": [
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"Cu",
"Bi"
],
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"density": 2.837189663265689,
"density_atomic": 0.044611111999763774,
"volume": 358.6550364421475,
"volume_molar": 13.499194460859636,
"formula_full": "Mg14 Cu1 Bi1",
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"energy": -30.38930416,
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"updated_at": "2021-11-28T01:35:28.117000Z",
"spacegroup": 187
},
{
"id": "mp-758084",
"created_at": "2022-09-04T14:41:36.120874Z",
"structure_string": "Mn2 Fe3 Co1 P6 O24\n1.0\n7.366598 -4.300791 0.000000\n7.366598 4.300791 0.000000\n4.855696 0.000000 7.013257\nMn Fe Co P O\n2 3 1 6 24\ndirect\n0.999849 0.999849 0.999849 Mn\n0.500255 0.500255 0.500255 Mn\n0.646188 0.646188 0.646188 Fe\n0.856058 0.856058 0.856058 Fe\n0.355202 0.355202 0.355202 Fe\n0.140815 0.140815 0.140815 Co\n0.958345 0.249432 0.536642 P\n0.536642 0.958345 0.249432 P\n0.249432 0.536642 0.958345 P\n0.754424 0.454364 0.047218 P\n0.454364 0.047218 0.754424 P\n0.047218 0.754424 0.454364 P\n0.500073 0.109631 0.320704 O\n0.320704 0.500073 0.109631 O\n0.109631 0.320704 0.500073 O\n0.943913 0.089502 0.735673 O\n0.994881 0.185448 0.379106 O\n0.758435 0.410266 0.555002 O\n0.735673 0.943913 0.089502 O\n0.555002 0.758435 0.410266 O\n0.818544 0.611373 0.007468 O\n0.410266 0.555002 0.758435 O\n0.917542 0.255223 0.062432 O\n0.611373 0.007468 0.818544 O\n0.379106 0.994881 0.185448 O\n0.089502 0.735673 0.943913 O\n0.593119 0.437260 0.245324 O\n0.185448 0.379106 0.994881 O\n0.437260 0.245324 0.593119 O\n0.255223 0.062432 0.917542 O\n0.245324 0.593119 0.437260 O\n0.007468 0.818544 0.611373 O\n0.062432 0.917542 0.255223 O\n0.890708 0.690347 0.489236 O\n0.690347 0.489236 0.890708 O\n0.489236 0.890708 0.690347 O\n",
"nsites": 36,
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"elements": [
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],
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"formula_full": "Mn2 Fe3 Co1 P6 O24",
"formula_reduced": "Mn2Fe3Co(PO4)6",
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"energy": -284.01292484,
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},
{
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}