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{
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"results": [
{
"id": "mp-1219620",
"created_at": "2022-09-04T14:44:11.125675Z",
"structure_string": "Rb4 Os4 N4 O12\n1.0\n5.839521 0.000000 0.000000\n0.000000 5.969030 0.000000\n0.000000 0.000000 14.221574\nRb Os N O\n4 4 4 12\ndirect\n0.971963 0.251441 0.624639 Rb\n0.471963 0.248559 0.375361 Rb\n0.028037 0.751441 0.875361 Rb\n0.528037 0.748559 0.124639 Rb\n0.536452 0.251466 0.870844 Os\n0.036452 0.248534 0.129156 Os\n0.463548 0.751466 0.629156 Os\n0.963548 0.748534 0.370844 Os\n0.487388 0.019044 0.937361 N\n0.987388 0.480956 0.062639 N\n0.512612 0.519044 0.562639 N\n0.012612 0.980956 0.437361 N\n0.345359 0.245910 0.774843 O\n0.845359 0.254090 0.225157 O\n0.654641 0.745910 0.725157 O\n0.154641 0.754090 0.274843 O\n0.825206 0.245231 0.832733 O\n0.325206 0.254769 0.167267 O\n0.174794 0.745231 0.667267 O\n0.674794 0.754769 0.332733 O\n0.516156 0.988478 0.558655 O\n0.016156 0.511522 0.441345 O\n0.483844 0.488478 0.941345 O\n0.983844 0.011522 0.058655 O\n",
"nsites": 24,
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"O"
],
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},
{
"id": "mp-673059",
"created_at": "2022-09-04T14:44:15.682189Z",
"structure_string": "Li4 Sb4 P8 O28\n1.0\n8.551027 0.000000 0.000000\n0.000000 5.132655 0.000000\n0.000000 5.011327 12.382313\nLi Sb P O\n4 4 8 28\ndirect\n0.349363 0.254614 0.896675 Li\n0.650637 0.745386 0.103325 Li\n0.849363 0.745386 0.603325 Li\n0.150637 0.254614 0.396675 Li\n0.795554 0.029650 0.285860 Sb\n0.295554 0.970350 0.214140 Sb\n0.704446 0.029650 0.785860 Sb\n0.204446 0.970350 0.714140 Sb\n0.289994 0.657399 0.019216 P\n0.710006 0.342601 0.980784 P\n0.210006 0.657399 0.519216 P\n0.036757 0.564849 0.162191 P\n0.463243 0.564849 0.662191 P\n0.963243 0.435151 0.837809 P\n0.536757 0.435151 0.337809 P\n0.789994 0.342601 0.480784 P\n0.376102 0.295713 0.729808 O\n0.686200 0.135401 0.095174 O\n0.175943 0.346802 0.539191 O\n0.898051 0.325080 0.958949 O\n0.313800 0.864599 0.904826 O\n0.186200 0.864599 0.404826 O\n0.078137 0.803706 0.204291 O\n0.124860 0.753049 0.602656 O\n0.421863 0.803706 0.704291 O\n0.375140 0.753049 0.102656 O\n0.361781 0.475926 0.339811 O\n0.623898 0.704287 0.270192 O\n0.638219 0.524074 0.660189 O\n0.601949 0.325080 0.458949 O\n0.624860 0.246951 0.897344 O\n0.824057 0.653198 0.460809 O\n0.324057 0.346802 0.039191 O\n0.921863 0.196294 0.795709 O\n0.813800 0.135401 0.595174 O\n0.875140 0.246951 0.397344 O\n0.398051 0.674920 0.541051 O\n0.578137 0.196294 0.295709 O\n0.675943 0.653198 0.960809 O\n0.123898 0.295713 0.229808 O\n0.861781 0.524074 0.160189 O\n0.876102 0.704287 0.770192 O\n0.101949 0.674920 0.041051 O\n0.138219 0.475926 0.839811 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.6989587911419473,
"density_atomic": 0.08096373736959185,
"volume": 543.453173352709,
"volume_molar": 7.4380716054515785,
"formula_full": "Li4 Sb4 P8 O28",
"formula_reduced": "LiSbP2O7",
"formula_anonymous": "ABC2D7",
"energy": -315.14396961,
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"band_gap": 3.7746,
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"updated_at": "2021-11-28T01:36:29.971000Z",
"spacegroup": 14
},
{
"id": "mp-1199807",
"created_at": "2022-09-04T14:44:18.451141Z",
"structure_string": "Na16 Pr8 N40 O128\n1.0\n0.000000 8.031262 0.000000\n0.022722 0.000000 15.260426\n21.427523 0.000000 -0.237874\nNa Pr N O\n16 8 40 128\ndirect\n0.331851 0.658818 0.126973 Na\n0.331851 0.841182 0.873027 Na\n0.668149 0.341182 0.873027 Na\n0.668149 0.158818 0.126973 Na\n0.235208 0.968692 0.119237 Na\n0.235208 0.531308 0.880763 Na\n0.764792 0.031308 0.880763 Na\n0.764792 0.468692 0.119237 Na\n0.185817 0.538390 0.370932 Na\n0.185817 0.961610 0.629068 Na\n0.814183 0.461610 0.629068 Na\n0.814183 0.038390 0.370932 Na\n0.329794 0.880513 0.391615 Na\n0.329794 0.619487 0.608385 Na\n0.670206 0.119487 0.608385 Na\n0.670206 0.380513 0.391615 Na\n0.825196 0.750000 0.000000 Pr\n0.174804 0.250000 0.000000 Pr\n0.852911 0.750000 0.500000 Pr\n0.147089 0.250000 0.500000 Pr\n0.831196 0.754732 0.248509 Pr\n0.831196 0.745268 0.751491 Pr\n0.168804 0.245268 0.751491 Pr\n0.168804 0.254732 0.248509 Pr\n0.508861 0.814570 0.181596 N\n0.508861 0.685430 0.818404 N\n0.491139 0.185430 0.818404 N\n0.491139 0.314570 0.181596 N\n0.159138 0.708879 0.422309 N\n0.159138 0.791121 0.577691 N\n0.840862 0.291121 0.577691 N\n0.840862 0.208879 0.422309 N\n0.519764 0.871032 0.004046 N\n0.519764 0.628968 0.995954 N\n0.480236 0.128968 0.995954 N\n0.480236 0.371032 0.004046 N\n0.018680 0.607810 0.070528 N\n0.018680 0.892190 0.929472 N\n0.981320 0.392190 0.929472 N\n0.981320 0.107810 0.070528 N\n0.706831 0.566306 0.246301 N\n0.706831 0.933694 0.753699 N\n0.293169 0.433694 0.753699 N\n0.293169 0.066306 0.246301 N\n0.146524 0.642200 0.249233 N\n0.146524 0.857800 0.750767 N\n0.853476 0.357800 0.750767 N\n0.853476 0.142200 0.249233 N\n0.020950 0.600323 0.679552 N\n0.020950 0.899677 0.320448 N\n0.979050 0.399677 0.320448 N\n0.979050 0.100323 0.679552 N\n0.648722 0.782444 0.378486 N\n0.648722 0.717556 0.621514 N\n0.351278 0.217556 0.621514 N\n0.351278 0.282444 0.378486 N\n0.743444 0.945620 0.503979 N\n0.743444 0.554380 0.496021 N\n0.256556 0.054380 0.496021 N\n0.256556 0.445620 0.503979 N\n0.953938 0.837863 0.124546 N\n0.953938 0.662137 0.875454 N\n0.046062 0.162137 0.875454 N\n0.046062 0.337863 0.124546 N\n0.609812 0.872992 0.200969 O\n0.609812 0.627008 0.799031 O\n0.390188 0.127008 0.799031 O\n0.390188 0.372992 0.200969 O\n0.547035 0.734223 0.193740 O\n0.547035 0.765777 0.806260 O\n0.452965 0.265777 0.806260 O\n0.452965 0.234223 0.193740 O\n0.379940 0.830771 0.151908 O\n0.379940 0.669229 0.848092 O\n0.620060 0.169229 0.848092 O\n0.620060 0.330771 0.151908 O\n0.051780 0.650232 0.436054 O\n0.051780 0.849768 0.563946 O\n0.948220 0.349768 0.563946 O\n0.948220 0.150232 0.436054 O\n0.287658 0.690842 0.393026 O\n0.287658 0.809158 0.606974 O\n0.712342 0.309158 0.606974 O\n0.712342 0.190842 0.393026 O\n0.126308 0.787768 0.440210 O\n0.126308 0.712232 0.559790 O\n0.873692 0.212232 0.559790 O\n0.873692 0.287768 0.440210 O\n0.547344 0.821330 0.955788 O\n0.547344 0.678670 0.044212 O\n0.452656 0.178670 0.044212 O\n0.452656 0.321330 0.955788 O\n0.631236 0.870179 0.046621 O\n0.631236 0.629821 0.953379 O\n0.368764 0.129821 0.953379 O\n0.368764 0.370179 0.046621 O\n0.392235 0.916064 0.008058 O\n0.392235 0.583936 0.991942 O\n0.607765 0.083936 0.991942 O\n0.607765 0.416064 0.008058 O\n0.866901 0.596895 0.053421 O\n0.866901 0.903105 0.946579 O\n0.133099 0.403105 0.946579 O\n0.133099 0.096895 0.053421 O\n0.093058 0.552155 0.101825 O\n0.093058 0.947845 0.898175 O\n0.906942 0.447845 0.898175 O\n0.906942 0.052155 0.101825 O\n0.089196 0.679695 0.054687 O\n0.089196 0.820305 0.945313 O\n0.910804 0.320305 0.945313 O\n0.910804 0.179695 0.054687 O\n0.789663 0.598348 0.199985 O\n0.789663 0.901652 0.800015 O\n0.210337 0.401652 0.800015 O\n0.210337 0.098348 0.199985 O\n0.676336 0.618372 0.291850 O\n0.676336 0.881628 0.708150 O\n0.323664 0.381628 0.708150 O\n0.323664 0.118372 0.291850 O\n0.339107 0.989016 0.245527 O\n0.339107 0.510984 0.754473 O\n0.660893 0.010984 0.754473 O\n0.660893 0.489016 0.245527 O\n0.041439 0.640334 0.294402 O\n0.041439 0.859666 0.705598 O\n0.958561 0.359666 0.705598 O\n0.958561 0.140334 0.294402 O\n0.273003 0.596002 0.248800 O\n0.273003 0.903998 0.751200 O\n0.726997 0.403998 0.751200 O\n0.726997 0.096002 0.248800 O\n0.112532 0.694580 0.204306 O\n0.112532 0.805420 0.795694 O\n0.887468 0.305420 0.795694 O\n0.887468 0.194580 0.204306 O\n0.868659 0.591429 0.696767 O\n0.868659 0.908571 0.303233 O\n0.131341 0.408571 0.303233 O\n0.131341 0.091429 0.696767 O\n0.089235 0.542716 0.646499 O\n0.089235 0.957284 0.353501 O\n0.910765 0.457284 0.353501 O\n0.910765 0.042716 0.646499 O\n0.097335 0.669465 0.696384 O\n0.097335 0.830535 0.303616 O\n0.902665 0.330535 0.303616 O\n0.902665 0.169465 0.696384 O\n0.798527 0.753334 0.375576 O\n0.798527 0.746666 0.624424 O\n0.201473 0.246666 0.624424 O\n0.201473 0.253334 0.375576 O\n0.583433 0.794104 0.431590 O\n0.583433 0.705896 0.568410 O\n0.416567 0.205896 0.568410 O\n0.416567 0.294104 0.431590 O\n0.572979 0.800109 0.328973 O\n0.572979 0.699891 0.671027 O\n0.427021 0.199891 0.671027 O\n0.427021 0.300109 0.328973 O\n0.694663 0.891514 0.545009 O\n0.694663 0.608486 0.454991 O\n0.305337 0.108486 0.454991 O\n0.305337 0.391514 0.545009 O\n0.836927 0.914944 0.459932 O\n0.836927 0.585056 0.540068 O\n0.163073 0.085056 0.540068 O\n0.163073 0.414944 0.459932 O\n0.296785 0.524265 0.505252 O\n0.296785 0.975735 0.494748 O\n0.703215 0.475735 0.494748 O\n0.703215 0.024265 0.505252 O\n0.009291 0.862904 0.072919 O\n0.009291 0.637096 0.927081 O\n0.990709 0.137096 0.927081 O\n0.990709 0.362904 0.072919 O\n0.997661 0.872059 0.175430 O\n0.997661 0.627941 0.824570 O\n0.002339 0.127941 0.824570 O\n0.002339 0.372059 0.175430 O\n0.849487 0.773497 0.125344 O\n0.849487 0.726503 0.874656 O\n0.150513 0.226503 0.874656 O\n0.150513 0.273497 0.125344 O\n0.507452 0.005419 0.369809 O\n0.507452 0.494581 0.630191 O\n0.492548 0.994581 0.630191 O\n0.492548 0.505419 0.369809 O\n0.525372 0.014107 0.128489 O\n0.525372 0.485893 0.871511 O\n0.474628 0.985893 0.871511 O\n0.474628 0.514107 0.128489 O\n",
"nsites": 192,
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"elements": [
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],
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"density": 2.594487441929059,
"density_atomic": 0.07310913222615972,
"volume": 2626.2109007949493,
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"formula_full": "Na16 Pr8 N40 O128",
"formula_reduced": "Na2PrN5O16",
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"energy": -1271.88661061,
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"updated_at": "2021-11-28T01:36:31.337000Z",
"spacegroup": 13
},
{
"id": "mp-1193954",
"created_at": "2022-09-04T14:44:11.178738Z",
"structure_string": "Li2 H12 I2 O14\n1.0\n5.733953 0.031447 -0.557138\n-2.595435 5.125433 -1.227641\n0.128497 -0.101322 9.781396\nLi H I O\n2 12 2 14\ndirect\n0.249103 0.264549 0.991512 Li\n0.750897 0.735451 0.008488 Li\n0.804262 0.458944 0.732416 H\n0.195738 0.541056 0.267584 H\n0.280934 0.940885 0.729173 H\n0.719066 0.059115 0.270827 H\n0.368661 0.592893 0.587131 H\n0.631339 0.407107 0.412869 H\n0.946331 0.195890 0.566784 H\n0.053669 0.804110 0.433216 H\n0.707414 0.268595 0.983426 H\n0.292586 0.731405 0.016574 H\n0.681553 0.367044 0.142100 H\n0.318447 0.632956 0.857900 H\n0.827985 0.891124 0.717056 I\n0.172015 0.108876 0.282944 I\n0.207951 0.060174 0.773904 O\n0.792049 0.939826 0.226096 O\n0.645755 0.381088 0.045869 O\n0.354245 0.618912 0.954131 O\n0.443389 0.743988 0.676657 O\n0.556611 0.256012 0.323343 O\n0.829576 0.066745 0.896270 O\n0.170424 0.933255 0.103730 O\n0.844554 0.182914 0.646123 O\n0.155446 0.817086 0.353877 O\n0.833182 0.703263 0.541121 O\n0.166818 0.296737 0.458879 O\n0.804625 0.612571 0.801779 O\n0.195375 0.387429 0.198221 O\n",
"nsites": 30,
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"elements": [
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"H",
"I",
"O"
],
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"density": 2.9070248765453686,
"density_atomic": 0.10425139204477706,
"volume": 287.76594164915025,
"volume_molar": 5.7765566884837645,
"formula_full": "Li2 H12 I2 O14",
"formula_reduced": "LiH6IO7",
"formula_anonymous": "ABC6D7",
"energy": -153.35669171,
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"updated_at": "2021-11-28T01:36:29.226000Z",
"spacegroup": 2
},
{
"id": "mp-1110694",
"created_at": "2022-09-04T14:44:10.897715Z",
"structure_string": "Rb3 Er1 Cl6\n1.0\n0.000000 5.726810 5.726810\n5.726810 0.000000 5.726810\n5.726810 5.726810 0.000000\nRb Er Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Er\n0.771898 0.228102 0.228102 Cl\n0.228102 0.228102 0.771898 Cl\n0.228102 0.771898 0.771898 Cl\n0.228102 0.771898 0.228102 Cl\n0.771898 0.228102 0.771898 Cl\n0.771898 0.771898 0.228102 Cl\n",
"nsites": 10,
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"elements": [
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"Er",
"Cl"
],
"chemical_system": "Cl-Er-Rb",
"density": 2.81318033656105,
"density_atomic": 0.026621448391385708,
"volume": 375.6369620833946,
"volume_molar": 22.621386603249853,
"formula_full": "Rb3 Er1 Cl6",
"formula_reduced": "Rb3ErCl6",
"formula_anonymous": "AB3C6",
"energy": -43.12779995,
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"energy_uncorrected": -39.44379995,
"band_gap": 4.6977,
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"updated_at": "2021-11-28T01:36:28.843000Z",
"spacegroup": 225
},
{
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"created_at": "2022-09-04T14:44:15.597387Z",
"structure_string": "Rb2 Cu4 I6\n1.0\n20.957172 -0.000000 0.000000\n-0.000000 30.582269 -6.883468\n-0.000000 -0.001255 31.347366\nRb Cu I\n2 4 6\ndirect\n0.750000 0.183195 0.816805 Rb\n0.250000 0.816805 0.183195 Rb\n0.500000 0.839994 0.839994 Cu\n-0.000000 0.160006 0.160006 Cu\n0.000000 0.839994 0.839994 Cu\n0.500000 0.160006 0.160006 Cu\n0.750000 0.164396 0.413003 I\n0.250000 0.884296 0.115704 I\n0.250000 0.835604 0.586997 I\n0.750000 0.586997 0.835604 I\n0.250000 0.413003 0.164396 I\n0.750000 0.115704 0.884296 I\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Cu",
"I"
],
"chemical_system": "Cu-I-Rb",
"density": 0.09806957832472514,
"density_atomic": 0.0005972851581982957,
"volume": 20090.906052643048,
"volume_molar": 1008.25220204127,
"formula_full": "Rb2 Cu4 I6",
"formula_reduced": "RbCu2I3",
"formula_anonymous": "AB2C3",
"energy": -14.16235398,
"energy_per_atom": -1.1801961650000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.88835398,
"band_gap": 0.8325000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.947776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.966000Z",
"spacegroup": 63
},
{
"id": "mp-568350",
"created_at": "2022-09-04T14:44:12.641780Z",
"structure_string": "Rb24 Zn12 Cl48\n1.0\n7.612996 0.000000 0.000000\n0.000000 12.982809 0.000000\n0.000000 0.000000 28.191813\nRb Zn Cl\n24 12 48\ndirect\n0.773916 0.919692 0.711801 Rb\n0.261957 0.815317 0.833193 Rb\n0.277023 0.689082 0.667414 Rb\n0.777023 0.189082 0.832586 Rb\n0.700376 0.309884 0.999994 Rb\n0.777023 0.310918 0.332586 Rb\n0.273916 0.080308 0.288199 Rb\n0.729293 0.582952 0.881918 Rb\n0.273916 0.419692 0.788199 Rb\n0.200376 0.809884 0.500006 Rb\n0.713041 0.916322 0.044238 Rb\n0.229293 0.417048 0.118082 Rb\n0.773916 0.580308 0.211801 Rb\n0.229293 0.082952 0.618082 Rb\n0.700376 0.190116 0.499994 Rb\n0.761957 0.184683 0.166807 Rb\n0.213041 0.083678 0.955762 Rb\n0.213041 0.416322 0.455762 Rb\n0.729293 0.917048 0.381918 Rb\n0.761957 0.315317 0.666807 Rb\n0.277023 0.810918 0.167414 Rb\n0.713041 0.583678 0.544238 Rb\n0.200376 0.690116 0.000006 Rb\n0.261957 0.684683 0.333193 Rb\n0.216630 0.416988 0.594889 Zn\n0.760294 0.585480 0.741241 Zn\n0.746200 0.919608 0.572716 Zn\n0.746200 0.580392 0.072716 Zn\n0.246200 0.080392 0.427284 Zn\n0.260294 0.085480 0.758759 Zn\n0.716630 0.916988 0.905111 Zn\n0.716630 0.583012 0.405111 Zn\n0.216630 0.083012 0.094889 Zn\n0.260294 0.414520 0.258759 Zn\n0.246200 0.419608 0.927284 Zn\n0.760294 0.914520 0.241241 Zn\n0.024354 0.302983 0.918048 Cl\n0.330624 0.567302 0.221506 Cl\n0.489437 0.361458 0.572182 Cl\n0.323216 0.054586 0.504206 Cl\n0.675464 0.070388 0.611369 Cl\n0.330624 0.932698 0.721506 Cl\n0.024354 0.197017 0.418048 Cl\n0.178987 0.061392 0.173775 Cl\n0.678987 0.561392 0.326225 Cl\n0.518592 0.797441 0.932681 Cl\n0.830624 0.067302 0.278494 Cl\n0.175464 0.929612 0.388631 Cl\n0.524354 0.697017 0.081952 Cl\n0.496729 0.358640 0.889689 Cl\n0.524354 0.802983 0.581952 Cl\n0.474968 0.294954 0.245717 Cl\n0.474968 0.205046 0.745717 Cl\n0.166423 0.570626 0.555485 Cl\n0.974968 0.705046 0.754283 Cl\n0.666423 0.429374 0.444515 Cl\n0.690016 0.567999 0.663332 Cl\n0.989437 0.861458 0.927818 Cl\n0.830624 0.432698 0.778494 Cl\n0.996729 0.858640 0.610311 Cl\n0.004260 0.138761 0.721593 Cl\n0.678987 0.938608 0.826225 Cl\n0.175464 0.570388 0.888631 Cl\n0.690016 0.932001 0.163332 Cl\n0.004260 0.361239 0.221593 Cl\n0.989437 0.638542 0.427818 Cl\n0.675464 0.429612 0.111369 Cl\n0.018592 0.202559 0.067319 Cl\n0.504260 0.861239 0.278407 Cl\n0.823216 0.554586 0.995794 Cl\n0.489437 0.138542 0.072182 Cl\n0.996729 0.641360 0.110311 Cl\n0.178987 0.438608 0.673775 Cl\n0.666423 0.070626 0.944515 Cl\n0.496729 0.141360 0.389689 Cl\n0.018592 0.297441 0.567319 Cl\n0.974968 0.794954 0.254283 Cl\n0.190016 0.432001 0.336668 Cl\n0.518592 0.702559 0.432681 Cl\n0.823216 0.945414 0.495794 Cl\n0.190016 0.067999 0.836668 Cl\n0.323216 0.445414 0.004206 Cl\n0.166423 0.929374 0.055485 Cl\n0.504260 0.638761 0.778407 Cl\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Rb",
"Zn",
"Cl"
],
"chemical_system": "Cl-Rb-Zn",
"density": 2.7042992802497086,
"density_atomic": 0.03014616074377888,
"volume": 2786.4244708950105,
"volume_molar": 19.97647664385509,
"formula_full": "Rb24 Zn12 Cl48",
"formula_reduced": "Rb2ZnCl4",
"formula_anonymous": "AB2C4",
"energy": -296.73040733,
"energy_per_atom": -3.5325048491666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.25840733,
"band_gap": 4.5226,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0079584,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.989000Z",
"spacegroup": 33
}
]
}