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{
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"results": [
{
"id": "mp-1227367",
"created_at": "2022-09-04T14:40:22.257510Z",
"structure_string": "Be1 Zn3 O4\n1.0\n-2.213834 2.213834 4.395992\n2.213834 -2.213834 4.395992\n2.213834 2.213834 -4.395992\nBe Zn O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.000000 Zn\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.670597 0.670597 0.563379 O\n0.107217 0.107217 0.436621 O\n0.892783 0.329403 0.000000 O\n0.329403 0.892783 0.000000 O\n",
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"formula_full": "Be1 Zn3 O4",
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{
"id": "mp-1193595",
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"structure_string": "H20 C6 Br2 N2\n1.0\n-5.417813 0.000000 1.613038\n0.089245 0.000000 -7.269688\n0.000000 -8.608328 0.000000\nH C Br N\n20 6 2 2\ndirect\n0.706193 0.923985 0.750000 H\n0.293807 0.076015 0.250000 H\n0.833088 0.666230 0.645556 H\n0.166912 0.333770 0.145556 H\n0.166912 0.333770 0.354444 H\n0.833088 0.666230 0.854444 H\n0.586965 0.496798 0.750000 H\n0.413035 0.503202 0.250000 H\n0.285897 0.616482 0.609078 H\n0.714103 0.383518 0.109078 H\n0.714103 0.383518 0.390922 H\n0.285897 0.616482 0.890922 H\n0.317224 0.869857 0.608475 H\n0.682776 0.130143 0.108475 H\n0.682776 0.130143 0.391525 H\n0.317224 0.869857 0.891525 H\n0.537317 0.780887 0.505220 H\n0.462683 0.219113 0.005220 H\n0.462683 0.219113 0.494780 H\n0.537317 0.780887 0.994780 H\n0.717498 0.642755 0.750000 C\n0.282502 0.357245 0.250000 C\n0.417134 0.761609 0.607504 C\n0.582866 0.238391 0.107504 C\n0.582866 0.238391 0.392496 C\n0.417134 0.761609 0.892496 C\n0.982008 0.819429 0.250000 Br\n0.017992 0.180571 0.750000 Br\n0.573039 0.783776 0.750000 N\n0.426961 0.216224 0.250000 N\n",
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"elements": [
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],
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"density": 1.376599665297915,
"density_atomic": 0.08880817067712626,
"volume": 337.80675551880165,
"volume_molar": 6.781066104710433,
"formula_full": "H20 C6 Br2 N2",
"formula_reduced": "H10C3BrN",
"formula_anonymous": "ABC3D10",
"energy": -152.23115567,
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"energy_uncorrected": -150.44115567,
"band_gap": 4.3740000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007931,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.628000Z",
"spacegroup": 11
},
{
"id": "mp-1204941",
"created_at": "2022-09-04T14:40:20.840305Z",
"structure_string": "P8 H40 C8 O24\n1.0\n15.388201 0.000000 0.000000\n0.000000 5.893347 0.000000\n-3.227196 0.000000 9.730424\nP H C O\n8 40 8 24\ndirect\n0.414355 0.139238 0.109773 P\n0.585645 0.639238 0.390227 P\n0.585645 0.860762 0.890227 P\n0.414355 0.360762 0.609773 P\n0.086228 0.633030 0.190637 P\n0.913772 0.133030 0.309363 P\n0.913772 0.366970 0.809363 P\n0.086228 0.866970 0.690637 P\n0.444448 0.935106 0.302795 H\n0.555552 0.435106 0.197205 H\n0.555552 0.064894 0.697205 H\n0.444448 0.564894 0.802795 H\n0.431366 0.873184 0.963207 H\n0.568634 0.373184 0.536793 H\n0.568634 0.126816 0.036793 H\n0.431366 0.626816 0.463207 H\n0.324854 0.397500 0.946100 H\n0.675146 0.897500 0.553900 H\n0.675146 0.602500 0.053900 H\n0.324854 0.102500 0.446100 H\n0.262172 0.278769 0.051659 H\n0.737828 0.778769 0.448341 H\n0.737828 0.721231 0.948341 H\n0.262172 0.221231 0.551659 H\n0.345258 0.499594 0.117374 H\n0.654742 0.999594 0.382626 H\n0.654742 0.500406 0.882626 H\n0.345258 0.000406 0.617374 H\n0.052910 0.443483 0.357906 H\n0.947090 0.943483 0.142094 H\n0.947090 0.556517 0.642094 H\n0.052910 0.056517 0.857906 H\n0.064187 0.358097 0.031342 H\n0.935813 0.858097 0.468658 H\n0.935813 0.641903 0.968658 H\n0.064187 0.141903 0.531342 H\n0.165635 0.984057 0.257389 H\n0.834365 0.484057 0.242611 H\n0.834365 0.015943 0.742611 H\n0.165635 0.515943 0.757389 H\n0.241576 0.743727 0.277979 H\n0.758424 0.243727 0.222021 H\n0.758424 0.256273 0.722021 H\n0.241576 0.756273 0.777979 H\n0.185227 0.859559 0.109875 H\n0.814773 0.359559 0.390125 H\n0.814773 0.140441 0.890125 H\n0.185227 0.640441 0.609875 H\n0.327900 0.349755 0.050602 C\n0.672100 0.849755 0.449398 C\n0.672100 0.650245 0.949398 C\n0.327900 0.150245 0.550602 C\n0.179065 0.824778 0.211554 C\n0.820935 0.324778 0.288446 C\n0.820935 0.175222 0.788446 C\n0.179065 0.675222 0.711554 C\n0.407834 0.074180 0.254784 O\n0.592166 0.574180 0.245216 O\n0.592166 0.925820 0.745216 O\n0.407834 0.425820 0.754784 O\n0.386127 0.926692 0.012856 O\n0.613873 0.426692 0.487144 O\n0.613873 0.073308 0.987144 O\n0.386127 0.573308 0.512856 O\n0.509141 0.225320 0.115006 O\n0.490859 0.725320 0.384994 O\n0.490859 0.774680 0.884994 O\n0.509141 0.274680 0.615006 O\n0.089898 0.579915 0.342336 O\n0.910102 0.079915 0.157664 O\n0.910102 0.420085 0.657664 O\n0.089898 0.920085 0.842336 O\n0.109306 0.409081 0.124871 O\n0.890694 0.909081 0.375129 O\n0.890694 0.590919 0.875129 O\n0.109306 0.090919 0.624871 O\n0.994831 0.733173 0.103456 O\n0.005169 0.233173 0.396544 O\n0.005169 0.266827 0.896544 O\n0.994831 0.766827 0.603456 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-P",
"density": 1.4455390916554915,
"density_atomic": 0.09065846440061802,
"volume": 882.4327714892846,
"volume_molar": 6.642667951431734,
"formula_full": "P8 H40 C8 O24",
"formula_reduced": "PH5CO3",
"formula_anonymous": "ABC3D5",
"energy": -470.46535025,
"energy_per_atom": -5.880816878125,
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"updated_at": "2021-11-28T01:34:53.588000Z",
"spacegroup": 14
},
{
"id": "mp-1202797",
"created_at": "2022-09-04T14:40:21.107368Z",
"structure_string": "Ag4 H24 C6 S6 Br4 N12\n1.0\n4.397902 0.000000 -0.627841\n0.000000 8.407144 0.000000\n-1.134407 0.000000 21.983771\nAg H C S Br N\n4 24 6 6 4 12\ndirect\n0.524191 0.442795 0.178259 Ag\n0.475809 0.442795 0.321741 Ag\n0.475809 0.557205 0.821741 Ag\n0.524191 0.557205 0.678259 Ag\n0.822968 0.615081 0.021520 H\n0.177032 0.615081 0.478480 H\n0.177032 0.384919 0.978480 H\n0.822968 0.384919 0.521520 H\n0.020462 0.489448 0.079314 H\n0.979538 0.489448 0.420686 H\n0.979538 0.510552 0.920686 H\n0.020462 0.510552 0.579314 H\n0.856792 0.881677 0.030009 H\n0.143208 0.881677 0.469991 H\n0.143208 0.118323 0.969991 H\n0.856792 0.118323 0.530009 H\n0.099558 0.974025 0.091979 H\n0.900442 0.974025 0.408021 H\n0.900442 0.025975 0.908021 H\n0.099558 0.025975 0.591979 H\n0.185289 0.932612 0.295412 H\n0.814711 0.932612 0.204588 H\n0.814711 0.067388 0.704588 H\n0.185289 0.067388 0.795412 H\n0.305544 0.111112 0.333013 H\n0.694456 0.111112 0.166987 H\n0.694456 0.888888 0.666987 H\n0.305544 0.888888 0.833013 H\n0.085890 0.729163 0.095722 C\n0.914110 0.729163 0.404278 C\n0.914110 0.270837 0.904278 C\n0.085890 0.270837 0.595722 C\n0.000000 0.133245 0.250000 C\n0.000000 0.866755 0.750000 C\n0.327015 0.716726 0.166587 S\n0.672985 0.716726 0.333413 S\n0.672985 0.283274 0.833413 S\n0.327015 0.283274 0.666587 S\n0.000000 0.339896 0.250000 S\n0.000000 0.660103 0.750000 S\n0.432743 0.243573 0.078212 Br\n0.567257 0.243573 0.421788 Br\n0.567257 0.756427 0.921788 Br\n0.432743 0.756427 0.578212 Br\n0.969739 0.601351 0.063129 N\n0.030261 0.601351 0.436871 N\n0.030261 0.398649 0.936871 N\n0.969739 0.398649 0.563129 N\n0.001318 0.872802 0.071866 N\n0.998682 0.872802 0.428134 N\n0.998682 0.127198 0.928134 N\n0.001318 0.127198 0.571866 N\n0.178526 0.053662 0.295444 N\n0.821474 0.053662 0.204556 N\n0.821474 0.946338 0.704556 N\n0.178526 0.946338 0.795444 N\n",
"nsites": 56,
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"elements": [
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"N"
],
"chemical_system": "Ag-Br-C-H-N-S",
"density": 2.485787848613867,
"density_atomic": 0.06940694760849729,
"volume": 806.8356544920885,
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"formula_full": "Ag4 H24 C6 S6 Br4 N12",
"formula_reduced": "Ag2H12C3S3(BrN3)2",
"formula_anonymous": "A2B2C3D3E6F12",
"energy": -303.95597721,
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"updated_at": "2021-11-28T01:34:49.911000Z",
"spacegroup": 13
},
{
"id": "mp-568508",
"created_at": "2022-09-04T14:40:21.152360Z",
"structure_string": "Cs8 Rb8 Mn16 Cl48\n1.0\n7.333763 -12.702450 0.000000\n7.333763 12.702450 0.000000\n0.000000 0.000000 12.110848\nCs Rb Mn Cl\n8 8 16 48\ndirect\n0.500000 0.000000 0.000000 Cs\n0.666667 0.333333 0.750000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.500000 Cs\n0.333333 0.666667 0.250000 Cs\n0.500000 0.500000 0.000000 Cs\n0.000000 0.500000 0.500000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Rb\n0.166300 0.332601 0.750000 Rb\n0.833700 0.166300 0.250000 Rb\n0.166300 0.833700 0.750000 Rb\n0.667399 0.833700 0.750000 Rb\n0.000000 0.000000 0.500000 Rb\n0.332601 0.166300 0.250000 Rb\n0.833700 0.667399 0.250000 Rb\n0.834046 0.668092 0.882816 Mn\n0.668092 0.834046 0.382816 Mn\n0.834046 0.668092 0.617184 Mn\n0.668092 0.834046 0.117184 Mn\n0.165954 0.331908 0.117184 Mn\n0.165954 0.331908 0.382816 Mn\n0.165954 0.834046 0.382816 Mn\n0.666667 0.333333 0.117297 Mn\n0.331908 0.165954 0.617184 Mn\n0.165954 0.834046 0.117184 Mn\n0.834046 0.165954 0.617184 Mn\n0.834046 0.165954 0.882816 Mn\n0.331908 0.165954 0.882816 Mn\n0.333333 0.666667 0.617297 Mn\n0.666667 0.333333 0.382703 Mn\n0.333333 0.666667 0.882703 Mn\n0.411170 0.822340 0.750000 Cl\n0.000000 0.752529 0.000000 Cl\n0.678276 0.087089 0.750000 Cl\n0.000000 0.247471 0.500000 Cl\n0.247471 0.000000 0.500000 Cl\n0.249285 0.750715 0.501552 Cl\n0.501430 0.750715 0.501552 Cl\n0.176005 0.088003 0.750000 Cl\n0.591187 0.678276 0.250000 Cl\n0.249285 0.498570 0.501552 Cl\n0.591187 0.912911 0.250000 Cl\n0.678276 0.591187 0.750000 Cl\n0.588830 0.177660 0.250000 Cl\n0.000000 0.247471 0.000000 Cl\n0.321724 0.912911 0.250000 Cl\n0.247471 0.000000 0.000000 Cl\n0.822340 0.411170 0.250000 Cl\n0.501430 0.750715 0.998448 Cl\n0.588830 0.411170 0.250000 Cl\n0.408813 0.087089 0.750000 Cl\n0.087089 0.678276 0.250000 Cl\n0.750715 0.249285 0.498448 Cl\n0.911997 0.088003 0.750000 Cl\n0.408813 0.321724 0.750000 Cl\n0.247471 0.247471 0.000000 Cl\n0.752529 0.000000 0.000000 Cl\n0.088003 0.176005 0.250000 Cl\n0.498570 0.249285 0.001552 Cl\n0.752529 0.000000 0.500000 Cl\n0.247471 0.247471 0.500000 Cl\n0.823995 0.911997 0.250000 Cl\n0.321724 0.408813 0.250000 Cl\n0.752529 0.752529 0.000000 Cl\n0.088003 0.911997 0.250000 Cl\n0.750715 0.501430 0.001552 Cl\n0.912911 0.591187 0.750000 Cl\n0.498570 0.249285 0.498448 Cl\n0.249285 0.750715 0.998448 Cl\n0.000000 0.752529 0.500000 Cl\n0.177660 0.588830 0.750000 Cl\n0.911997 0.823995 0.750000 Cl\n0.087089 0.408813 0.250000 Cl\n0.912911 0.321724 0.750000 Cl\n0.750715 0.249285 0.001552 Cl\n0.750715 0.501430 0.498448 Cl\n0.411170 0.588830 0.750000 Cl\n0.752529 0.752529 0.500000 Cl\n0.249285 0.498570 0.998448 Cl\n",
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"volume": 2256.414668245919,
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"formula_full": "Cs8 Rb8 Mn16 Cl48",
"formula_reduced": "CsRb(MnCl3)2",
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"energy": -397.59934161,
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"updated_at": "2021-11-28T01:34:49.261000Z",
"spacegroup": 194
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{
"id": "mp-1030128",
"created_at": "2022-09-04T14:40:21.450569Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.697458 -2.940084 0.000000\n1.697458 2.940084 0.000000\n0.000000 0.000000 39.856692\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.000000 0.000000 0.329835 Te\n0.333333 0.666667 0.045908 Te\n0.333333 0.666667 0.139855 Te\n0.000000 0.000000 0.235225 Te\n0.000000 0.000000 0.092864 Mo\n0.000000 0.000000 0.469979 W\n0.333333 0.666667 0.282556 W\n0.333333 0.666667 0.657523 W\n0.333333 0.666667 0.428406 Se\n0.333333 0.666667 0.511555 Se\n0.000000 0.000000 0.695337 S\n0.000000 0.000000 0.619705 S\n",
"nsites": 12,
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"elements": [
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],
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"volume": 397.8231229011394,
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"formula_full": "Te4 Mo1 W3 Se2 S2",
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"energy": -85.67464014000001,
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{
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0.252841 Ca\n0.273531 0.625519 0.753331 Ca\n0.766184 0.124778 0.253588 Ca\n0.768235 0.125035 0.755516 Ca\n0.772628 0.625188 0.254400 Ca\n0.772909 0.624937 0.754792 Ca\n0.996631 0.997032 0.249534 Ti\n0.998444 0.997960 0.752298 Ti\n0.251213 0.997563 0.999133 Ti\n0.252154 0.997298 0.503168 Ti\n0.249795 0.250368 0.997939 Ti\n0.251518 0.251788 0.504573 Ti\n0.995467 0.252272 0.249963 Ti\n0.998086 0.251831 0.751804 Ti\n0.999313 0.502233 0.250759 Mn\n0.000171 0.501639 0.750727 Mn\n0.502679 0.998949 0.251870 Mn\n0.502160 0.999540 0.751977 Mn\n0.502665 0.502486 0.250748 Mn\n0.500550 0.501379 0.747867 Mn\n0.249759 0.502774 0.997061 Mn\n0.250664 0.502451 0.500911 Mn\n0.747914 0.998750 0.001311 Mn\n0.746321 0.998276 0.501329 Mn\n0.751965 0.501530 0.000923 Mn\n0.750085 0.500884 0.500955 Mn\n0.250543 0.748775 0.998567 Mn\n0.251000 0.748658 0.498960 Mn\n0.749501 0.249789 0.001958 Mn\n0.746267 0.251195 0.501565 Mn\n0.750078 0.749990 0.000123 Mn\n0.749871 0.749521 0.500677 Mn\n0.000212 0.748457 0.250670 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"is_magnetic": false,
"total_magnetization": 0.0001733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.291000Z",
"spacegroup": 36
}
]
}