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{
"id": "mp-17956",
"created_at": "2022-09-04T14:47:05.842092Z",
"structure_string": "Ca8 U4 O20\n1.0\n5.505858 0.000000 0.000000\n0.000000 7.976613 0.000000\n0.000000 3.586770 10.916755\nCa U O\n8 4 20\ndirect\n0.944599 0.152225 0.681345 Ca\n0.444599 0.847775 0.818655 Ca\n0.055401 0.847775 0.318655 Ca\n0.555401 0.152225 0.181345 Ca\n0.493632 0.349719 0.861427 Ca\n0.993632 0.650281 0.638573 Ca\n0.506368 0.650281 0.138573 Ca\n0.006368 0.349719 0.361427 Ca\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.681630 0.250166 0.503248 O\n0.181630 0.749834 0.996752 O\n0.318370 0.749834 0.496752 O\n0.818370 0.250166 0.003248 O\n0.750705 0.016576 0.366302 O\n0.250705 0.983424 0.133698 O\n0.249295 0.983424 0.633698 O\n0.749295 0.016576 0.866302 O\n0.807809 0.615915 0.427946 O\n0.307809 0.384085 0.072054 O\n0.192191 0.384085 0.572054 O\n0.692191 0.615915 0.927946 O\n0.668259 0.449705 0.672221 O\n0.168259 0.550295 0.827779 O\n0.331741 0.550295 0.327779 O\n0.831741 0.449705 0.172221 O\n0.722128 0.878125 0.641734 O\n0.222128 0.121875 0.858266 O\n0.277872 0.121875 0.358266 O\n0.777872 0.878125 0.141734 O\n",
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},
{
"id": "mp-771142",
"created_at": "2022-09-04T14:46:59.395055Z",
"structure_string": "Na4 Mn2 B2 S2 O14\n1.0\n7.064865 0.000000 0.000000\n0.000000 5.304076 0.000000\n0.000000 0.320269 9.027289\nNa Mn B S O\n4 2 2 2 14\ndirect\n0.495528 0.762404 0.792937 Na\n0.004472 0.762404 0.792937 Na\n0.504472 0.237596 0.207063 Na\n0.995528 0.237596 0.207063 Na\n0.250000 0.225260 0.656047 Mn\n0.750000 0.774740 0.343953 Mn\n0.250000 0.273828 0.922518 B\n0.750000 0.726172 0.077482 B\n0.750000 0.272192 0.573467 S\n0.250000 0.727808 0.426533 S\n0.750000 0.700737 0.933437 O\n0.250000 0.044297 0.847017 O\n0.250000 0.469969 0.810827 O\n0.921826 0.206496 0.659531 O\n0.578174 0.206496 0.659531 O\n0.250000 0.862103 0.570406 O\n0.750000 0.552944 0.536352 O\n0.250000 0.447056 0.463648 O\n0.750000 0.137897 0.429594 O\n0.421826 0.793504 0.340469 O\n0.078174 0.793504 0.340469 O\n0.750000 0.530031 0.189173 O\n0.750000 0.955703 0.152983 O\n0.250000 0.299263 0.066563 O\n",
"nsites": 24,
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"formula_full": "Na4 Mn2 B2 S2 O14",
"formula_reduced": "Na2MnBSO7",
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"energy": -167.52404464,
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"updated_at": "2021-11-28T01:37:50.298000Z",
"spacegroup": 11
},
{
"id": "mp-754426",
"created_at": "2022-09-04T14:47:08.694281Z",
"structure_string": "Na12 Ni4 O8\n1.0\n8.541857 0.000000 0.000000\n0.000000 5.918641 0.000000\n0.000000 3.100035 7.363823\nNa Ni O\n12 4 8\ndirect\n0.786045 0.735500 0.688566 Na\n0.531999 0.239997 0.125100 Na\n0.965184 0.251701 0.999822 Na\n0.286045 0.264500 0.811434 Na\n0.968001 0.239997 0.625100 Na\n0.534816 0.251701 0.499822 Na\n0.465184 0.748299 0.500178 Na\n0.031999 0.760003 0.374900 Na\n0.713955 0.735500 0.188566 Na\n0.034816 0.748299 0.000178 Na\n0.468001 0.760003 0.874900 Na\n0.213955 0.264500 0.311434 Na\n0.172791 0.794955 0.672210 Ni\n0.672791 0.205045 0.827790 Ni\n0.327209 0.794955 0.172210 Ni\n0.827209 0.205045 0.327790 Ni\n0.039717 0.544208 0.721674 O\n0.539717 0.455792 0.778326 O\n0.686976 0.962935 0.382090 O\n0.186976 0.037065 0.117910 O\n0.813024 0.962935 0.882090 O\n0.313024 0.037065 0.617910 O\n0.460283 0.544208 0.221674 O\n0.960283 0.455792 0.278326 O\n",
"nsites": 24,
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"elements": [
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"Ni",
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],
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"formula_full": "Na12 Ni4 O8",
"formula_reduced": "Na3NiO2",
"formula_anonymous": "AB2C3",
"energy": -107.05139912,
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{
"id": "mp-979910",
"created_at": "2022-09-04T14:47:00.905107Z",
"structure_string": "V1 Cu1 Rh2\n1.0\n0.000000 2.991975 2.991975\n2.991975 0.000000 2.991975\n2.991975 2.991975 0.000000\nV Cu Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Cu\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"elements": [
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"Cu",
"Rh"
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"volume": 53.56780817761997,
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"formula_full": "V1 Cu1 Rh2",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:50.301000Z",
"spacegroup": 225
},
{
"id": "mp-28366",
"created_at": "2022-09-04T14:46:42.684311Z",
"structure_string": "Gd8 B20\n1.0\n7.149886 0.000000 0.000000\n0.000000 7.149482 0.000000\n0.000000 1.563377 7.004958\nGd B\n8 20\ndirect\n0.315554 0.758504 0.255562 Gd\n0.815554 0.241496 0.244438 Gd\n0.684446 0.241496 0.744438 Gd\n0.184446 0.758504 0.755562 Gd\n0.691401 0.766922 0.628452 Gd\n0.191401 0.233078 0.871548 Gd\n0.308599 0.233078 0.371548 Gd\n0.808599 0.766922 0.128452 Gd\n0.501715 0.315168 0.039194 B\n0.001715 0.684832 0.460806 B\n0.498285 0.684832 0.960806 B\n0.998285 0.315168 0.539194 B\n0.491684 0.923200 0.928964 B\n0.991684 0.076800 0.571036 B\n0.508316 0.076800 0.071036 B\n0.008316 0.923200 0.428964 B\n0.326640 0.496998 0.040005 B\n0.826640 0.503002 0.459995 B\n0.673360 0.503002 0.959995 B\n0.173360 0.496998 0.540005 B\n0.910116 0.499849 0.909976 B\n0.410116 0.500151 0.590024 B\n0.089884 0.500151 0.090024 B\n0.589884 0.499849 0.409976 B\n0.961162 0.496918 0.673894 B\n0.461162 0.503082 0.826106 B\n0.038838 0.503082 0.326106 B\n0.538838 0.496918 0.173894 B\n",
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"spacegroup": 14
},
{
"id": "mp-17172",
"created_at": "2022-09-04T14:46:57.778443Z",
"structure_string": "Tl8 Te4 S12\n1.0\n6.238830 0.000000 0.000000\n0.000000 8.818751 0.000000\n0.000000 0.000000 13.394136\nTl Te S\n8 4 12\ndirect\n0.235690 0.342618 0.579216 Tl\n0.764310 0.657382 0.079216 Tl\n0.264310 0.842618 0.920784 Tl\n0.735690 0.157382 0.420784 Tl\n0.735690 0.157382 0.079216 Tl\n0.235690 0.342618 0.920784 Tl\n0.764310 0.657382 0.420784 Tl\n0.264310 0.842618 0.579216 Tl\n0.714587 0.073492 0.750000 Te\n0.785413 0.573492 0.750000 Te\n0.214587 0.426508 0.250000 Te\n0.285413 0.926508 0.250000 Te\n0.781907 0.912779 0.891194 S\n0.281907 0.587221 0.108806 S\n0.718093 0.412779 0.608806 S\n0.218093 0.087221 0.391194 S\n0.218093 0.087221 0.108806 S\n0.718093 0.412779 0.891194 S\n0.281907 0.587221 0.391194 S\n0.327964 0.078896 0.750000 S\n0.672036 0.921104 0.250000 S\n0.172036 0.578896 0.750000 S\n0.827964 0.421104 0.250000 S\n0.781907 0.912779 0.608806 S\n",
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{
"id": "mp-767701",
"created_at": "2022-09-04T14:46:58.221151Z",
"structure_string": "Mn2 V1 Fe3 P6 O24\n1.0\n7.465300 -4.321107 0.000000\n7.465300 4.321107 0.000000\n4.964132 0.000000 7.054081\nMn V Fe P O\n2 1 3 6 24\ndirect\n0.997867 0.997867 0.997867 Mn\n0.498826 0.498826 0.498826 Mn\n0.145284 0.145284 0.145284 V\n0.645306 0.645306 0.645306 Fe\n0.853874 0.853874 0.853874 Fe\n0.356143 0.356143 0.356143 Fe\n0.957176 0.251965 0.543533 P\n0.543533 0.957176 0.251965 P\n0.251965 0.543533 0.957176 P\n0.752141 0.455910 0.043662 P\n0.455910 0.043662 0.752141 P\n0.043662 0.752141 0.455910 P\n0.500891 0.112582 0.316495 O\n0.316495 0.500891 0.112582 O\n0.112582 0.316495 0.500891 O\n0.942238 0.086678 0.733727 O\n0.011823 0.184731 0.375036 O\n0.764548 0.411908 0.547544 O\n0.733727 0.942238 0.086678 O\n0.547544 0.764548 0.411908 O\n0.816680 0.610972 0.004182 O\n0.411908 0.547544 0.764548 O\n0.920294 0.258079 0.065968 O\n0.610972 0.004182 0.816680 O\n0.375036 0.011823 0.184731 O\n0.086678 0.733727 0.942238 O\n0.592048 0.434691 0.238484 O\n0.184731 0.375036 0.011823 O\n0.434691 0.238484 0.592048 O\n0.258079 0.065968 0.920294 O\n0.238484 0.592048 0.434691 O\n0.004182 0.816680 0.610972 O\n0.065968 0.920294 0.258079 O\n0.883235 0.700263 0.485208 O\n0.700263 0.485208 0.883235 O\n0.485208 0.883235 0.700263 O\n",
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"density": 3.277178695007257,
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"formula_full": "Mn2 V1 Fe3 P6 O24",
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"spacegroup": 146
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{
"id": "mp-28435",
"created_at": "2022-09-04T14:46:59.780272Z",
"structure_string": "K4 Fe4 Cl16\n1.0\n10.740343 0.000000 0.000000\n0.000000 7.434933 0.000000\n0.000000 0.704441 9.510672\nK Fe Cl\n4 4 16\ndirect\n0.084733 0.426874 0.052958 K\n0.584733 0.573126 0.947042 K\n0.695355 0.063529 0.444023 K\n0.195355 0.936471 0.555977 K\n0.942901 0.512442 0.566927 Fe\n0.442901 0.487558 0.433073 Fe\n0.842636 0.990441 0.936261 Fe\n0.342636 0.009559 0.063739 Fe\n0.607387 0.465157 0.295528 Cl\n0.427640 0.224153 0.557588 Cl\n0.969580 0.290567 0.426488 Cl\n0.469580 0.709433 0.573512 Cl\n0.181539 0.029602 0.206475 Cl\n0.681539 0.970398 0.793525 Cl\n0.515949 0.946358 0.179962 Cl\n0.015949 0.053642 0.820038 Cl\n0.312793 0.791896 0.920245 Cl\n0.772617 0.455983 0.689994 Cl\n0.356869 0.274957 0.942172 Cl\n0.856869 0.725043 0.057828 Cl\n0.812793 0.208104 0.079755 Cl\n0.107387 0.534843 0.704472 Cl\n0.272617 0.544017 0.310006 Cl\n0.927640 0.775847 0.442412 Cl\n",
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{
"id": "mp-1223698",
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"structure_string": "K2 Fe2 Se1 S3\n1.0\n-0.074820 0.022434 -5.451623\n-3.246014 -5.671388 1.397690\n-3.281963 5.679731 1.348915\nK Fe Se S\n2 2 1 3\ndirect\n0.244752 0.360731 0.640350 K\n0.744684 0.634090 0.351167 K\n0.248780 0.996379 0.009412 Fe\n0.756917 0.006167 0.002675 Fe\n0.401252 0.914383 0.685990 Se\n0.104402 0.296994 0.094582 S\n0.597821 0.085538 0.294950 S\n0.901392 0.705717 0.920874 S\n",
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{
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