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{
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"results": [
{
"id": "mp-18968",
"created_at": "2022-09-04T14:44:56.096018Z",
"structure_string": "Li8 Fe4 Si4 O16\n1.0\n0.000061 0.000092 6.339123\n5.010185 5.409056 0.000127\n-5.008186 5.407152 0.000029\nLi Fe Si O\n8 4 4 16\ndirect\n0.750324 0.362877 0.305400 Li\n0.750323 0.862882 0.805384 Li\n0.749699 0.444567 0.887138 Li\n0.749685 0.944578 0.387120 Li\n0.250301 0.444570 0.887133 Li\n0.250312 0.944558 0.387134 Li\n0.249680 0.362891 0.305412 Li\n0.249693 0.862879 0.805404 Li\n0.499981 0.617207 0.553705 Fe\n0.999971 0.196356 0.632594 Fe\n0.499924 0.117290 0.053605 Fe\n0.000073 0.696264 0.132484 Fe\n0.000010 0.109869 0.060465 Si\n0.000005 0.609907 0.560469 Si\n0.499985 0.689626 0.140105 Si\n0.499999 0.189599 0.640110 Si\n0.999988 0.449842 0.729982 O\n0.000047 0.949832 0.229984 O\n0.499994 0.520180 0.300179 O\n0.500037 0.020136 0.800167 O\n0.499979 0.385324 0.737679 O\n0.499992 0.885287 0.237680 O\n0.999995 0.512389 0.364659 O\n0.000008 0.012352 0.864634 O\n0.786135 0.236961 0.077270 O\n0.786139 0.736971 0.577304 O\n0.286079 0.672706 0.013052 O\n0.286116 0.172722 0.513037 O\n0.713881 0.672735 0.013050 O\n0.713896 0.172721 0.513033 O\n0.213885 0.236952 0.077316 O\n0.213865 0.736972 0.577312 O\n",
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"volume": 343.4561586743354,
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"formula_full": "Li8 Fe4 Si4 O16",
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"spacegroup": 31
},
{
"id": "mp-559489",
"created_at": "2022-09-04T14:45:04.919360Z",
"structure_string": "K8 Zr4 Si8 O28\n1.0\n5.645163 0.000000 0.000000\n0.000000 9.707978 0.000000\n0.000000 6.487527 12.806148\nK Zr Si O\n8 4 8 28\ndirect\n0.753633 0.036974 0.571380 K\n0.243135 0.516658 0.598470 K\n0.253633 0.963026 0.928620 K\n0.746367 0.036974 0.071380 K\n0.246367 0.963026 0.428620 K\n0.756865 0.483342 0.401530 K\n0.743135 0.483342 0.901530 K\n0.256865 0.516658 0.098470 K\n0.243425 0.765156 0.229633 Zr\n0.743425 0.234844 0.270367 Zr\n0.756575 0.234844 0.770367 Zr\n0.256575 0.765156 0.729633 Zr\n0.736435 0.825386 0.370667 Si\n0.763565 0.825386 0.870667 Si\n0.236435 0.174614 0.129333 Si\n0.263565 0.174614 0.629333 Si\n0.748365 0.664403 0.613730 Si\n0.751635 0.664403 0.113730 Si\n0.251635 0.335597 0.386270 Si\n0.248365 0.335597 0.886270 Si\n0.782480 0.685579 0.492157 O\n0.003569 0.742656 0.119717 O\n0.474786 0.251741 0.862479 O\n0.250680 0.008012 0.127732 O\n0.525214 0.748259 0.137521 O\n0.496431 0.742656 0.619717 O\n0.025214 0.251741 0.362479 O\n0.249320 0.008012 0.627732 O\n0.745761 0.476975 0.185053 O\n0.282480 0.314421 0.007843 O\n0.503569 0.257344 0.380283 O\n0.974786 0.748259 0.637521 O\n0.948080 0.797748 0.303733 O\n0.254239 0.523025 0.814947 O\n0.217520 0.314421 0.507843 O\n0.754239 0.476975 0.685053 O\n0.976095 0.209027 0.164532 O\n0.051920 0.202252 0.696267 O\n0.476095 0.790973 0.335468 O\n0.749320 0.991988 0.872268 O\n0.245761 0.523025 0.314947 O\n0.750680 0.991988 0.372268 O\n0.717520 0.685579 0.992157 O\n0.023905 0.790973 0.835468 O\n0.523905 0.209027 0.664532 O\n0.551920 0.797748 0.803733 O\n0.996431 0.257344 0.880283 O\n0.448080 0.202252 0.196267 O\n",
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"elements": [
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],
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"density_atomic": 0.06839391288729225,
"volume": 701.8168426640569,
"volume_molar": 8.805082946378592,
"formula_full": "K8 Zr4 Si8 O28",
"formula_reduced": "K2ZrSi2O7",
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"updated_at": "2021-11-28T01:36:49.123000Z",
"spacegroup": 14
},
{
"id": "mp-1180280",
"created_at": "2022-09-04T14:45:00.494870Z",
"structure_string": "Mo3 C8 S13 N2\n1.0\n10.621664 0.318633 0.529264\n-5.049791 9.033092 -0.717602\n0.288020 -0.278252 6.469656\nMo C S N\n3 8 13 2\ndirect\n0.478712 0.820686 0.608964 Mo\n0.333036 0.523188 0.593266 Mo\n0.189061 0.685401 0.612924 Mo\n0.943527 0.907997 0.111256 C\n0.945067 0.037495 0.015321 C\n0.005114 0.848673 0.940511 C\n0.060441 0.000470 0.909204 C\n0.599148 0.235105 0.968927 C\n0.630378 0.409483 0.044976 C\n0.762395 0.357147 0.047916 C\n0.698572 0.365871 0.851412 C\n0.660137 0.016233 0.826585 S\n0.334398 0.337416 0.792989 S\n0.966491 0.677806 0.815522 S\n0.702513 0.040597 0.526256 S\n0.336539 0.285310 0.489850 S\n0.978072 0.701046 0.507947 S\n0.328394 0.687040 0.885674 S\n0.335520 0.955899 0.657273 S\n0.597127 0.660341 0.607670 S\n0.067061 0.414279 0.625038 S\n0.338717 0.856438 0.366984 S\n0.514245 0.655511 0.336101 S\n0.158644 0.487562 0.347220 S\n0.068381 0.057395 0.135252 N\n0.634910 0.308911 0.184223 N\n",
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"elements": [
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"C",
"S",
"N"
],
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"density_atomic": 0.04137949891132923,
"volume": 628.3304700164337,
"volume_molar": 14.553440516292012,
"formula_full": "Mo3 C8 S13 N2",
"formula_reduced": "Mo3C8S13N2",
"formula_anonymous": "A2B3C8D13",
"energy": -166.91029243,
"energy_per_atom": -6.419626631923077,
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"energy_uncorrected": -159.64929243,
"band_gap": 0.1668,
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"updated_at": "2021-11-28T01:36:46.495000Z",
"spacegroup": 1
},
{
"id": "mp-1209891",
"created_at": "2022-09-04T14:45:04.763850Z",
"structure_string": "P2 H10 C2 N4 O6\n1.0\n4.909003 0.104203 0.066456\n-1.117521 5.710026 -0.897998\n0.221779 0.262481 8.624941\nP H C N O\n2 10 2 4 6\ndirect\n0.160889 0.107972 0.247524 P\n0.839111 0.892027 0.752476 P\n0.115504 0.510280 0.712268 H\n0.884496 0.489720 0.287732 H\n0.569039 0.148402 0.356974 H\n0.430961 0.851598 0.643026 H\n0.197364 0.243164 0.625500 H\n0.802636 0.756836 0.374500 H\n0.265314 0.508368 0.095773 H\n0.734686 0.491632 0.904227 H\n0.412892 0.781400 0.040940 H\n0.587108 0.218600 0.959060 H\n0.101839 0.786111 0.206959 C\n0.898161 0.213889 0.793041 C\n0.267083 0.686397 0.106321 N\n0.732917 0.313603 0.893679 N\n0.093482 0.331660 0.710949 N\n0.906518 0.668340 0.289051 N\n0.892074 0.178832 0.309461 O\n0.107926 0.821168 0.690539 O\n0.368163 0.146584 0.390187 O\n0.631837 0.853416 0.609813 O\n0.297455 0.208367 0.106258 O\n0.702545 0.791633 0.893742 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"H",
"C",
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],
"chemical_system": "C-H-N-O-P",
"density": 1.6896413170494273,
"density_atomic": 0.09844184629945472,
"volume": 243.79875939133962,
"volume_molar": 6.117460192366747,
"formula_full": "P2 H10 C2 N4 O6",
"formula_reduced": "PH5CN2O3",
"formula_anonymous": "ABC2D3E5",
"energy": -153.1606049,
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"total_magnetization": 6.61e-05,
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"updated_at": "2021-11-28T01:36:47.697000Z",
"spacegroup": 2
},
{
"id": "mp-1096265",
"created_at": "2022-09-04T14:44:57.884244Z",
"structure_string": "Li1 Sc2 Co1\n1.0\n-4.980656 5.264044 6.805941\n4.980656 -5.264044 6.805941\n4.980656 5.264044 -6.805941\nLi Sc Co\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.696093 0.000000 0.696093 Sc\n0.303907 0.000000 0.303907 Sc\n0.500000 0.000000 0.500000 Co\n",
"nsites": 4,
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"elements": [
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"Sc",
"Co"
],
"chemical_system": "Co-Li-Sc",
"density": 0.36242933952965745,
"density_atomic": 0.005604098526853528,
"volume": 713.763325329299,
"volume_molar": 107.4595803614678,
"formula_full": "Li1 Sc2 Co1",
"formula_reduced": "LiSc2Co",
"formula_anonymous": "ABC2",
"energy": -13.13968948,
"energy_per_atom": -3.28492237,
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"energy_uncorrected": -13.13968948,
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"updated_at": "2021-11-28T01:36:47.959000Z",
"spacegroup": 71
},
{
"id": "mp-1214431",
"created_at": "2022-09-04T14:45:00.056191Z",
"structure_string": "Cd1 Sn3 F6\n1.0\n11.630125 0.000000 0.000000\n-5.684686 10.180416 0.000000\n-0.935830 -2.978149 20.499904\nCd Sn F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.000000 Sn\n0.392861 0.994151 0.916771 F\n0.607139 0.005849 0.083229 F\n0.995811 0.073658 0.594042 F\n0.004189 0.926342 0.405958 F\n0.088608 0.385191 0.004714 F\n0.911392 0.614809 0.995286 F\n",
"nsites": 10,
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"volume": 2427.178601602979,
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"formula_full": "Cd1 Sn3 F6",
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"formula_anonymous": "AB3C6",
"energy": -39.01419851,
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"spacegroup": 2
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{
"id": "mp-1206660",
"created_at": "2022-09-04T14:45:01.114576Z",
"structure_string": "Rb3 La1 Br6\n1.0\n0.000000 6.208362 6.208362\n6.208362 0.000000 6.208362\n6.208362 6.208362 0.000000\nRb La Br\n3 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 La\n0.764344 0.235656 0.235656 Br\n0.235656 0.764344 0.764344 Br\n0.235656 0.764344 0.235656 Br\n0.764344 0.235656 0.764344 Br\n0.235656 0.235656 0.764344 Br\n0.764344 0.764344 0.235656 Br\n",
"nsites": 10,
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],
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"density": 3.0350332416417585,
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"volume": 478.5872139866298,
"volume_molar": 28.821195685637253,
"formula_full": "Rb3 La1 Br6",
"formula_reduced": "Rb3LaBr6",
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"energy": -39.11067907,
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{
"id": "mp-20463",
"created_at": "2022-09-04T14:44:58.001241Z",
"structure_string": "Ca1 Pb1 F6\n1.0\n0.000000 4.362002 4.362002\n4.362002 0.000000 4.362002\n4.362002 4.362002 0.000000\nCa Pb F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pb\n0.759679 0.240321 0.759679 F\n0.240321 0.240321 0.759679 F\n0.240321 0.759679 0.240321 F\n0.240321 0.759679 0.759679 F\n0.759679 0.240321 0.240321 F\n0.759679 0.759679 0.240321 F\n",
"nsites": 8,
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"elements": [
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"F"
],
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"density": 3.6140280538406984,
"density_atomic": 0.04819504723171503,
"volume": 165.9921601806327,
"volume_molar": 12.495351920802966,
"formula_full": "Ca1 Pb1 F6",
"formula_reduced": "CaPbF6",
"formula_anonymous": "ABC6",
"energy": -41.44620563,
"energy_per_atom": -5.18077570375,
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},
{
"id": "mp-1280694",
"created_at": "2022-09-04T14:45:00.083943Z",
"structure_string": "Mg2 Mn2 P2 O10\n1.0\n3.450029 0.078321 4.178509\n2.941557 -6.254841 0.002969\n-0.002359 0.000608 -8.352864\nMg Mn P O\n2 2 2 10\ndirect\n0.354615 0.297433 0.108586 Mg\n0.358185 0.795060 0.746058 Mg\n0.491834 0.491458 0.486440 Mn\n0.494440 0.991781 0.505281 Mn\n0.533409 0.233607 0.871583 P\n0.529735 0.732957 0.159794 P\n0.424593 0.068638 0.725352 O\n0.710777 0.349896 0.840615 O\n0.711761 0.848056 0.369570 O\n0.406982 0.573306 0.191429 O\n0.841066 0.622101 0.175311 O\n0.147210 0.893367 0.871780 O\n0.145383 0.393138 0.771967 O\n0.843695 0.128792 0.168767 O\n0.506091 0.734478 0.591913 O\n0.511172 0.233325 0.414087 O\n",
"nsites": 16,
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"elements": [
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"density": 3.4686770411630006,
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"volume": 182.11984210805036,
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"formula_full": "Mg2 Mn2 P2 O10",
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"formula_anonymous": "ABCD5",
"energy": -124.082082,
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"updated_at": "2021-11-28T01:36:52.210000Z",
"spacegroup": 9
},
{
"id": "mp-554076",
"created_at": "2022-09-04T14:44:58.966910Z",
"structure_string": "Ba4 Li4 B4 S12\n1.0\n8.775224 0.000000 0.000000\n0.000000 7.663843 0.000000\n0.000000 3.903826 7.878071\nBa Li B S\n4 4 4 12\ndirect\n0.131467 0.686340 0.688312 Ba\n0.368533 0.686340 0.188312 Ba\n0.868533 0.313660 0.311688 Ba\n0.631467 0.313660 0.811688 Ba\n0.074031 0.111859 0.795420 Li\n0.574031 0.888141 0.704580 Li\n0.425969 0.111859 0.295420 Li\n0.925969 0.888141 0.204580 Li\n0.840970 0.771000 0.920370 B\n0.659030 0.771000 0.420370 B\n0.340970 0.229000 0.579630 B\n0.159030 0.229000 0.079630 B\n0.172478 0.382774 0.509219 S\n0.843393 0.985051 0.712189 S\n0.156607 0.014949 0.287811 S\n0.827522 0.617226 0.490781 S\n0.343393 0.014949 0.787811 S\n0.984799 0.285656 0.953873 S\n0.015201 0.714344 0.046127 S\n0.515201 0.285656 0.453873 S\n0.327522 0.382774 0.009219 S\n0.484799 0.714344 0.546127 S\n0.672478 0.617226 0.990781 S\n0.656607 0.985051 0.212189 S\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.15015512852314,
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"volume": 529.8155505331754,
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"formula_full": "Ba4 Li4 B4 S12",
"formula_reduced": "BaLiBS3",
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"energy": -128.48004681,
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},
{
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"density": 2.8384172297992714,
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"formula_full": "Bi4 H96 C24 I24 N12",
"formula_reduced": "BiH24C6(I2N)3",
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"spacegroup": 148
},
{
"id": "mp-554129",
"created_at": "2022-09-04T14:44:57.955579Z",
"structure_string": "Br12 N4 O16 F40\n1.0\n8.511809 0.000000 0.000000\n0.000000 9.100600 0.000000\n0.000000 0.000000 15.523596\nBr N O F\n12 4 16 40\ndirect\n0.601997 0.278959 0.436717 Br\n0.398003 0.778959 0.063283 Br\n0.980094 0.500000 0.500000 Br\n0.601997 0.721041 0.563283 Br\n0.814987 0.772889 0.300759 Br\n0.185013 0.272889 0.199241 Br\n0.185013 0.727111 0.800759 Br\n0.814987 0.227111 0.699241 Br\n0.003711 0.500000 0.000000 Br\n0.996289 0.000000 0.500000 Br\n0.398003 0.221041 0.936717 Br\n0.019906 0.000000 0.000000 Br\n0.685254 0.280428 0.171013 N\n0.314746 0.780428 0.328987 N\n0.685254 0.719572 0.828987 N\n0.314746 0.219572 0.671013 N\n0.468341 0.374671 0.391363 O\n0.719451 0.839612 0.837476 O\n0.280549 0.339612 0.662524 O\n0.649588 0.599891 0.819660 O\n0.269910 0.576284 0.775898 O\n0.719451 0.160388 0.162524 O\n0.649588 0.400109 0.180340 O\n0.269910 0.423716 0.224102 O\n0.531659 0.874671 0.108637 O\n0.531659 0.125329 0.891363 O\n0.730090 0.076284 0.724102 O\n0.350412 0.900109 0.319660 O\n0.468341 0.625329 0.608637 O\n0.280549 0.660388 0.337476 O\n0.350412 0.099891 0.680340 O\n0.730090 0.923716 0.275898 O\n0.627143 0.340140 0.704008 F\n0.270144 0.000000 0.000000 F\n0.018700 0.051654 0.119932 F\n0.862167 0.687340 0.198313 F\n0.846326 0.364882 0.028841 F\n0.833445 0.851145 0.463371 F\n0.019942 0.148939 0.702917 F\n0.846326 0.635118 0.971159 F\n0.456570 0.591830 0.088888 F\n0.264465 0.231571 0.838512 F\n0.805168 0.000000 0.000000 F\n0.372857 0.840140 0.795992 F\n0.981300 0.551654 0.380068 F\n0.833445 0.148855 0.536629 F\n0.495220 0.252874 0.542507 F\n0.543430 0.091830 0.411112 F\n0.862167 0.312660 0.801687 F\n0.504780 0.247126 0.042507 F\n0.456570 0.408170 0.911112 F\n0.153674 0.864882 0.471159 F\n0.980058 0.351061 0.202917 F\n0.729856 0.500000 0.500000 F\n0.627143 0.659860 0.295992 F\n0.019942 0.851061 0.297083 F\n0.504780 0.752874 0.957493 F\n0.166555 0.351145 0.036629 F\n0.018700 0.948346 0.880068 F\n0.495220 0.747126 0.457493 F\n0.543430 0.908170 0.588888 F\n0.372857 0.159860 0.204008 F\n0.166555 0.648855 0.963371 F\n0.153674 0.135118 0.528841 F\n0.137833 0.187340 0.301687 F\n0.264465 0.768429 0.161488 F\n0.980058 0.648939 0.797083 F\n0.194832 0.500000 0.500000 F\n0.981300 0.448346 0.619932 F\n0.735535 0.268429 0.338512 F\n0.137833 0.812660 0.698313 F\n0.735535 0.731571 0.661488 F\n",
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"elements": [
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"formula_full": "Br12 N4 O16 F40",
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"energy": -288.12800997,
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"updated_at": "2021-11-28T01:36:44.726000Z",
"spacegroup": 18
}
]
}