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{
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"results": [
{
"id": "mp-731674",
"created_at": "2022-09-04T14:47:27.435052Z",
"structure_string": "Mg4 P12 N4 O36\n1.0\n7.300931 0.000000 0.000000\n0.000000 9.609017 0.000000\n0.000000 0.000000 12.154740\nMg P N O\n4 12 4 36\ndirect\n0.750000 0.991644 0.285900 Mg\n0.750000 0.491644 0.214100 Mg\n0.250000 0.008356 0.714100 Mg\n0.250000 0.508356 0.785900 Mg\n0.955121 0.241205 0.846377 P\n0.544879 0.741205 0.653623 P\n0.455121 0.758795 0.153623 P\n0.044879 0.258795 0.346377 P\n0.044879 0.758795 0.153623 P\n0.455121 0.258795 0.346377 P\n0.544879 0.241205 0.846377 P\n0.955121 0.741205 0.653623 P\n0.750000 0.208031 0.049853 P\n0.750000 0.708031 0.450147 P\n0.250000 0.791969 0.950147 P\n0.250000 0.291969 0.549853 P\n0.750000 0.607106 0.914762 N\n0.750000 0.107106 0.585238 N\n0.250000 0.392894 0.085238 N\n0.250000 0.892894 0.414762 N\n0.920938 0.177482 0.967211 O\n0.579062 0.677482 0.532789 O\n0.420938 0.822518 0.032789 O\n0.079062 0.322518 0.467211 O\n0.079062 0.822518 0.032789 O\n0.420938 0.322518 0.467211 O\n0.579062 0.177482 0.967211 O\n0.920938 0.677482 0.532789 O\n0.750000 0.271512 0.802589 O\n0.750000 0.771512 0.697411 O\n0.250000 0.728488 0.197411 O\n0.250000 0.228488 0.302589 O\n0.054448 0.377320 0.853319 O\n0.445552 0.877320 0.646681 O\n0.554448 0.622680 0.146681 O\n0.945552 0.122680 0.353319 O\n0.945552 0.622680 0.146681 O\n0.554448 0.122680 0.353319 O\n0.445552 0.377320 0.853319 O\n0.054448 0.877320 0.646681 O\n0.040847 0.131130 0.776406 O\n0.459153 0.631130 0.723594 O\n0.540847 0.868870 0.223594 O\n0.959153 0.368870 0.276406 O\n0.959153 0.868870 0.223594 O\n0.540847 0.368870 0.276406 O\n0.459153 0.131130 0.776406 O\n0.040847 0.631130 0.723594 O\n0.750000 0.359380 0.079193 O\n0.750000 0.859380 0.420807 O\n0.250000 0.640620 0.920807 O\n0.250000 0.140620 0.579193 O\n0.750000 0.099552 0.136830 O\n0.750000 0.599552 0.363170 O\n0.250000 0.900448 0.863170 O\n0.250000 0.400448 0.636830 O\n",
"nsites": 56,
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"elements": [
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"P",
"N",
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],
"chemical_system": "Mg-N-O-P",
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"volume_molar": 9.169924384358335,
"formula_full": "Mg4 P12 N4 O36",
"formula_reduced": "MgP3NO9",
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"energy": -397.55477546,
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"spacegroup": 62
},
{
"id": "mp-28589",
"created_at": "2022-09-04T14:47:27.480035Z",
"structure_string": "Rb12 Ge8 Br28\n1.0\n13.036048 0.000000 0.000000\n0.000000 10.413616 0.000000\n0.000000 2.797899 13.216237\nRb Ge Br\n12 8 28\ndirect\n0.822724 0.950518 0.466490 Rb\n0.692710 0.611809 0.308214 Rb\n0.192710 0.388191 0.191786 Rb\n0.307290 0.388191 0.691786 Rb\n0.807290 0.611809 0.808214 Rb\n0.815445 0.274813 0.140117 Rb\n0.315445 0.725187 0.359883 Rb\n0.184555 0.725187 0.859883 Rb\n0.684555 0.274813 0.640117 Rb\n0.677276 0.950518 0.966490 Rb\n0.177276 0.049482 0.533510 Rb\n0.322724 0.049482 0.033510 Rb\n0.950649 0.355936 0.431166 Ge\n0.450649 0.644064 0.068834 Ge\n0.049351 0.644064 0.568834 Ge\n0.549351 0.355936 0.931166 Ge\n0.989546 0.814936 0.144938 Ge\n0.489546 0.185064 0.355062 Ge\n0.010454 0.185064 0.855062 Ge\n0.510454 0.814936 0.644938 Ge\n0.559485 0.834562 0.458614 Br\n0.774351 0.277931 0.886652 Br\n0.274351 0.722069 0.613348 Br\n0.225649 0.722069 0.113348 Br\n0.725649 0.277931 0.386652 Br\n0.684000 0.910952 0.698984 Br\n0.184000 0.089048 0.801016 Br\n0.316000 0.089048 0.301016 Br\n0.816000 0.910952 0.198984 Br\n0.004915 0.184708 0.327453 Br\n0.059485 0.165438 0.041386 Br\n0.440515 0.165438 0.541386 Br\n0.059380 0.809177 0.400442 Br\n0.559379 0.190823 0.099558 Br\n0.940620 0.190823 0.599558 Br\n0.440620 0.809177 0.900442 Br\n0.150440 0.414897 0.457684 Br\n0.504915 0.815292 0.172547 Br\n0.995085 0.815292 0.672547 Br\n0.495085 0.184708 0.827453 Br\n0.559456 0.571265 0.698433 Br\n0.650440 0.585103 0.042316 Br\n0.849560 0.585103 0.542316 Br\n0.349560 0.414897 0.957684 Br\n0.940544 0.571265 0.198433 Br\n0.440544 0.428735 0.301567 Br\n0.059456 0.428735 0.801567 Br\n0.940515 0.834562 0.958614 Br\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Ge",
"Br"
],
"chemical_system": "Br-Ge-Rb",
"density": 3.5578063036953074,
"density_atomic": 0.026753826685185233,
"volume": 1794.1358656771035,
"volume_molar": 22.509455678483267,
"formula_full": "Rb12 Ge8 Br28",
"formula_reduced": "Rb3Ge2Br7",
"formula_anonymous": "A2B3C7",
"energy": -166.71183926,
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"energy_uncorrected": -151.75983926,
"band_gap": 2.8171000000000004,
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"total_magnetization": 4e-06,
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"updated_at": "2021-11-28T01:38:13.843000Z",
"spacegroup": 14
},
{
"id": "mp-1022062",
"created_at": "2022-09-04T14:47:27.486856Z",
"structure_string": "Mg12 Co2 Sb2\n1.0\n4.881152 0.000000 0.000000\n0.000000 6.227213 0.000000\n0.000000 0.000000 10.654543\nMg Co Sb\n12 2 2\ndirect\n0.000000 0.241672 0.079645 Mg\n0.000000 0.758328 0.079645 Mg\n0.000000 0.500000 0.834014 Mg\n0.500000 0.236245 0.911240 Mg\n0.500000 0.763755 0.911240 Mg\n0.500000 0.500000 0.669251 Mg\n0.000000 0.741672 0.579645 Mg\n0.000000 0.258328 0.579645 Mg\n0.000000 0.000000 0.334014 Mg\n0.500000 0.736245 0.411240 Mg\n0.500000 0.263755 0.411240 Mg\n0.500000 0.000000 0.169251 Mg\n0.000000 0.500000 0.342175 Co\n0.000000 0.000000 0.842175 Co\n0.500000 0.500000 0.172789 Sb\n0.500000 0.000000 0.672789 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Co",
"Sb"
],
"chemical_system": "Co-Mg-Sb",
"density": 3.3484379179418404,
"density_atomic": 0.049404795208954404,
"volume": 323.85520337305377,
"volume_molar": 12.189385128568478,
"formula_full": "Mg12 Co2 Sb2",
"formula_reduced": "Mg6CoSb",
"formula_anonymous": "ABC6",
"energy": -41.23292113,
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"updated_at": "2021-11-28T01:38:09.740000Z",
"spacegroup": 38
},
{
"id": "mp-1210472",
"created_at": "2022-09-04T14:47:27.500667Z",
"structure_string": "Na12 La4 B8 O24\n1.0\n8.956058 0.000000 0.000000\n0.000000 6.751077 0.000000\n0.000000 6.550708 10.418425\nNa La B O\n12 4 8 24\ndirect\n0.937297 0.613024 0.606575 Na\n0.062703 0.386976 0.393425 Na\n0.437297 0.386976 0.893425 Na\n0.562703 0.613024 0.106575 Na\n0.236626 0.818029 0.657510 Na\n0.763374 0.181971 0.342490 Na\n0.736626 0.181971 0.842490 Na\n0.263374 0.818029 0.157510 Na\n0.311185 0.418091 0.603012 Na\n0.688815 0.581909 0.396988 Na\n0.811185 0.581909 0.896988 Na\n0.188815 0.418091 0.103012 Na\n0.113370 0.985140 0.854704 La\n0.886630 0.014860 0.145296 La\n0.613370 0.014860 0.645296 La\n0.386630 0.985140 0.354704 La\n0.098657 0.417902 0.860750 B\n0.901343 0.582098 0.139250 B\n0.598657 0.582098 0.639250 B\n0.401343 0.417902 0.360750 B\n0.431922 0.870076 0.874848 B\n0.568078 0.129924 0.125152 B\n0.931922 0.129924 0.625152 B\n0.068078 0.870076 0.374848 B\n0.364399 0.988026 0.752775 O\n0.635601 0.011974 0.247225 O\n0.864399 0.011974 0.747225 O\n0.135601 0.988026 0.252775 O\n0.101076 0.613021 0.869104 O\n0.898924 0.386979 0.130896 O\n0.601076 0.386979 0.630896 O\n0.398924 0.613021 0.369104 O\n0.348536 0.823456 0.980807 O\n0.651464 0.176544 0.019193 O\n0.848536 0.176544 0.519193 O\n0.151464 0.823456 0.480807 O\n0.481717 0.746316 0.585383 O\n0.518283 0.253684 0.414617 O\n0.981717 0.253684 0.914617 O\n0.018283 0.746316 0.085383 O\n0.079952 0.199466 0.615574 O\n0.920048 0.800534 0.384426 O\n0.579952 0.800534 0.884426 O\n0.420048 0.199466 0.115574 O\n0.210946 0.379766 0.795080 O\n0.789054 0.620234 0.204920 O\n0.710946 0.620234 0.704920 O\n0.289054 0.379766 0.295080 O\n",
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],
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"density": 3.4320922351123766,
"density_atomic": 0.07619898893900218,
"volume": 629.929618074386,
"volume_molar": 7.903176726952068,
"formula_full": "Na12 La4 B8 O24",
"formula_reduced": "Na3La(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -343.17921869,
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"spacegroup": 14
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{
"id": "mp-28065",
"created_at": "2022-09-04T14:47:27.540287Z",
"structure_string": "Th2 N2 Cl2\n1.0\n4.095624 0.000000 0.000000\n0.000000 4.095624 0.000000\n0.000000 0.000000 7.045674\nTh N Cl\n2 2 2\ndirect\n0.000000 0.500000 0.835946 Th\n0.500000 0.000000 0.164054 Th\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.623245 Cl\n0.000000 0.500000 0.376755 Cl\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Cl-N-Th",
"density": 7.9102704693946135,
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"volume": 118.18509353098379,
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"formula_full": "Th2 N2 Cl2",
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"spacegroup": 129
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{
"id": "mp-698134",
"created_at": "2022-09-04T14:47:27.430466Z",
"structure_string": "K4 Na4 Sb4 H12 O6 F20\n1.0\n17.902519 0.000000 0.000000\n0.000000 6.153828 0.000000\n0.000000 0.065415 6.155006\nK Na Sb H O F\n4 4 4 12 6 20\ndirect\n0.000166 0.757221 0.240329 K\n0.500166 0.242779 0.759671 K\n0.999834 0.242779 0.759671 K\n0.499834 0.757221 0.240329 K\n0.884930 0.252998 0.259168 Na\n0.384930 0.747002 0.740832 Na\n0.115070 0.747002 0.740832 Na\n0.615070 0.252998 0.259168 Na\n0.869602 0.743287 0.742257 Sb\n0.369602 0.256713 0.257743 Sb\n0.130398 0.256713 0.257743 Sb\n0.630398 0.743287 0.742257 Sb\n0.750000 0.285094 0.457963 H\n0.250000 0.714906 0.542037 H\n0.750000 0.454805 0.264565 H\n0.250000 0.545195 0.735435 H\n0.793442 0.225906 0.856033 H\n0.293442 0.774094 0.143967 H\n0.206558 0.774094 0.143967 H\n0.706558 0.225906 0.856033 H\n0.793529 0.826188 0.210150 H\n0.293529 0.173812 0.789850 H\n0.206471 0.173812 0.789850 H\n0.706471 0.826188 0.210150 H\n0.750000 0.295602 0.297929 O\n0.250000 0.704398 0.702071 O\n0.750000 0.268116 0.768025 O\n0.250000 0.731884 0.231975 O\n0.750000 0.738748 0.249981 O\n0.250000 0.261252 0.750019 O\n0.981432 0.777569 0.781876 F\n0.481432 0.222431 0.218124 F\n0.018568 0.222431 0.218124 F\n0.518568 0.777569 0.781876 F\n0.897075 0.983196 0.509103 F\n0.397075 0.016804 0.490897 F\n0.102925 0.016804 0.490897 F\n0.602925 0.983196 0.509103 F\n0.893690 0.507011 0.983780 F\n0.393690 0.492989 0.016220 F\n0.106310 0.492989 0.016220 F\n0.606310 0.507011 0.983780 F\n0.907401 0.516548 0.515437 F\n0.407401 0.483452 0.484563 F\n0.092599 0.483452 0.484563 F\n0.592599 0.516548 0.515437 F\n0.874315 0.987111 0.993852 F\n0.374315 0.012889 0.006148 F\n0.125685 0.012889 0.006148 F\n0.625685 0.987111 0.993852 F\n",
"nsites": 50,
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"formula_full": "K4 Na4 Sb4 H12 O6 F20",
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"spacegroup": 11
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{
"id": "mp-557500",
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"structure_string": "Li1 Ni1 P2 S6\n1.0\n5.114786 2.932556 0.000000\n-5.114786 2.932556 0.000000\n0.000000 1.847857 6.714056\nLi Ni P S\n1 1 2 6\ndirect\n0.333321 0.666679 0.000000 Li\n0.665087 0.334913 0.000000 Ni\n0.052973 0.054301 0.837762 P\n0.945699 0.947027 0.162238 P\n0.044633 0.396214 0.763939 S\n0.429161 0.107455 0.770728 S\n0.892544 0.570839 0.229272 S\n0.603786 0.955367 0.236061 S\n0.276798 0.244002 0.235676 S\n0.755998 0.723202 0.764324 S\n",
"nsites": 10,
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"formula_full": "Li1 Ni1 P2 S6",
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{
"id": "mp-20712",
"created_at": "2022-09-04T14:47:27.480652Z",
"structure_string": "Eu2 Ge2\n1.0\n2.327351 -5.624064 0.000000\n2.327351 5.624064 0.000000\n0.000000 0.000000 4.129418\nEu Ge\n2 2\ndirect\n0.139306 0.860694 0.250000 Eu\n0.860694 0.139306 0.750000 Eu\n0.572589 0.427411 0.750000 Ge\n0.427411 0.572589 0.250000 Ge\n",
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{
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{
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