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{
"id": "mp-34465",
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{
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},
{
"id": "mp-21471",
"created_at": "2022-09-04T14:44:55.868522Z",
"structure_string": "Li2 Fe2 As2\n1.0\n3.790629 0.000000 0.000000\n0.000000 3.790629 0.000000\n0.000000 0.000000 6.107451\nLi Fe As\n2 2 2\ndirect\n0.000000 0.500000 0.168968 Li\n0.500000 0.000000 0.831032 Li\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.725714 As\n0.500000 0.000000 0.274286 As\n",
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"formula_full": "Li2 Fe2 As2",
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{
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"structure_string": "K2 H16 W2 N4 F12\n1.0\n6.447209 0.000000 0.000000\n0.000000 6.486849 0.000000\n0.000000 6.391448 9.515730\nK H W N F\n2 16 2 4 12\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.029106 0.577700 0.769019 H\n0.970894 0.422300 0.230981 H\n0.529106 0.422300 0.730981 H\n0.470894 0.577700 0.269019 H\n0.039035 0.736170 0.847039 H\n0.960965 0.263830 0.152961 H\n0.539035 0.263830 0.652961 H\n0.460965 0.736170 0.347039 H\n0.070957 0.890803 0.669038 H\n0.929043 0.109197 0.330962 H\n0.570957 0.109197 0.830962 H\n0.429043 0.890803 0.169039 H\n0.833332 0.766329 0.743137 H\n0.166668 0.233671 0.256863 H\n0.333332 0.233671 0.756863 H\n0.666668 0.766329 0.243137 H\n0.500000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.992352 0.743967 0.757044 N\n0.007648 0.256033 0.242956 N\n0.492352 0.256033 0.742956 N\n0.507648 0.743967 0.257044 N\n0.558273 0.726786 0.717343 F\n0.441727 0.273214 0.282657 F\n0.058273 0.273214 0.782657 F\n0.941727 0.726786 0.217343 F\n0.347839 0.732465 0.479345 F\n0.652161 0.267535 0.520655 F\n0.847839 0.267535 0.020655 F\n0.152161 0.732465 0.979345 F\n0.783612 0.887771 0.457364 F\n0.216388 0.112229 0.542636 F\n0.283612 0.112229 0.042636 F\n0.716388 0.887771 0.957364 F\n",
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"formula_full": "K2 H16 W2 N4 F12",
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"energy": -197.89262996,
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{
"id": "mp-1043588",
"created_at": "2022-09-04T14:44:24.746470Z",
"structure_string": "Zn4 Fe4 Ge8 O24\n1.0\n1.345681 6.723273 0.593434\n-5.333642 -0.100319 5.749242\n5.205364 -0.185108 8.020432\nZn Fe Ge O\n4 4 8 24\ndirect\n0.250186 0.999960 0.750014 Zn\n0.250005 0.500016 0.249948 Zn\n0.749987 0.999974 0.250030 Zn\n0.749809 0.500052 0.750007 Zn\n0.902737 0.173701 0.923507 Fe\n0.097257 0.326290 0.576489 Fe\n0.902690 0.673718 0.423537 Fe\n0.097319 0.826285 0.076456 Fe\n0.389424 0.728477 0.483389 Ge\n0.389452 0.228502 0.983384 Ge\n0.788150 0.932595 0.677814 Ge\n0.788134 0.432493 0.177685 Ge\n0.610566 0.271498 0.516621 Ge\n0.610573 0.771529 0.016604 Ge\n0.211874 0.067500 0.322308 Ge\n0.211844 0.567415 0.822196 Ge\n0.299202 0.938682 0.477504 O\n0.298946 0.438646 0.977525 O\n0.583825 0.869953 0.831076 O\n0.583947 0.369868 0.331017 O\n0.701035 0.061347 0.522485 O\n0.700807 0.561322 0.022493 O\n0.416073 0.130146 0.168986 O\n0.416164 0.630041 0.668921 O\n0.142494 0.259420 0.368674 O\n0.142427 0.759401 0.868456 O\n0.372140 0.233300 0.624100 O\n0.372080 0.733475 0.124101 O\n0.857563 0.740583 0.631564 O\n0.857506 0.240590 0.131307 O\n0.627937 0.766513 0.375922 O\n0.627835 0.266713 0.875881 O\n0.203138 0.588710 0.441778 O\n0.203503 0.088392 0.941826 O\n0.969528 0.074916 0.721711 O\n0.969727 0.574821 0.221409 O\n0.796528 0.411595 0.558179 O\n0.796843 0.911296 0.058210 O\n0.030305 0.925176 0.278560 O\n0.030442 0.425088 0.778324 O\n",
"nsites": 40,
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"elements": [
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"density": 4.913642515026448,
"density_atomic": 0.0816225256696696,
"volume": 490.06079721034337,
"volume_molar": 7.378037754396258,
"formula_full": "Zn4 Fe4 Ge8 O24",
"formula_reduced": "ZnFe(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -272.20325561000004,
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{
"id": "mp-759064",
"created_at": "2022-09-04T14:44:24.753666Z",
"structure_string": "Li8 Fe8 Si8 O32\n1.0\n5.803083 0.000000 0.000000\n0.000000 7.517405 0.000000\n0.000000 0.000000 15.930636\nLi Fe Si O\n8 8 8 32\ndirect\n0.090696 0.252248 0.267566 Li\n0.590696 0.252248 0.232434 Li\n0.590696 0.247752 0.732434 Li\n0.090696 0.247752 0.767566 Li\n0.409304 0.752248 0.267566 Li\n0.909304 0.752248 0.232434 Li\n0.409304 0.747752 0.767566 Li\n0.909304 0.747752 0.732434 Li\n0.408348 0.181101 0.534058 Fe\n0.908348 0.181101 0.965942 Fe\n0.408348 0.318899 0.034058 Fe\n0.908348 0.318899 0.465942 Fe\n0.091652 0.681101 0.534058 Fe\n0.591652 0.681101 0.965942 Fe\n0.091652 0.818899 0.034058 Fe\n0.591652 0.818899 0.465942 Fe\n0.904190 0.042451 0.615564 Si\n0.404190 0.042451 0.884436 Si\n0.904190 0.457549 0.115564 Si\n0.404190 0.457549 0.384436 Si\n0.595810 0.542451 0.615564 Si\n0.095810 0.542451 0.884436 Si\n0.595810 0.957549 0.115564 Si\n0.095810 0.957549 0.384436 Si\n0.841560 0.982233 0.059407 O\n0.341560 0.982233 0.440593 O\n0.365173 0.129256 0.794791 O\n0.865173 0.129256 0.705209 O\n0.471351 0.153934 0.123190 O\n0.971351 0.153934 0.376810 O\n0.068084 0.171987 0.552541 O\n0.568084 0.171987 0.947459 O\n0.068084 0.328013 0.052541 O\n0.568084 0.328013 0.447459 O\n0.471351 0.346066 0.623190 O\n0.971351 0.346066 0.876810 O\n0.865173 0.370744 0.205209 O\n0.365173 0.370744 0.294791 O\n0.841560 0.517767 0.559407 O\n0.341560 0.517767 0.940593 O\n0.158440 0.482233 0.440593 O\n0.658440 0.482233 0.059407 O\n0.634827 0.629256 0.705209 O\n0.134827 0.629256 0.794791 O\n0.028649 0.653934 0.123190 O\n0.528649 0.653934 0.376810 O\n0.431916 0.671987 0.552541 O\n0.931916 0.671987 0.947459 O\n0.431916 0.828013 0.052541 O\n0.931916 0.828013 0.447459 O\n0.028649 0.846066 0.623190 O\n0.528649 0.846066 0.876810 O\n0.634827 0.870744 0.205209 O\n0.134827 0.870744 0.294791 O\n0.658440 0.017767 0.559407 O\n0.158440 0.017767 0.940593 O\n",
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{
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"structure_string": "Si4 Ni4 Mo4\n1.0\n2.433913 -4.042544 0.000000\n2.433913 4.042544 0.000000\n0.000000 0.000000 7.710128\nSi Ni Mo\n4 4 4\ndirect\n0.160636 0.349405 0.500000 Si\n0.650595 0.839364 0.500000 Si\n0.008961 0.991039 0.230909 Si\n0.008961 0.991039 0.769091 Si\n0.831376 0.168624 0.000000 Ni\n0.829479 0.653881 0.000000 Ni\n0.346119 0.170521 0.000000 Ni\n0.152761 0.847239 0.500000 Ni\n0.664641 0.335359 0.686794 Mo\n0.340841 0.659159 0.807304 Mo\n0.340841 0.659159 0.192696 Mo\n0.664641 0.335359 0.313206 Mo\n",
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{
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"structure_string": "Mn1 Co4 Cu10 Sn5 S20\n1.0\n5.404676 0.000000 0.000000\n0.000000 5.404676 0.000000\n2.702339 2.702339 27.100483\nMn Co Cu Sn S\n1 4 10 5 20\ndirect\n0.450000 0.950000 0.100000 Mn\n0.849999 0.349999 0.300001 Co\n0.250000 0.750000 0.500000 Co\n0.650000 0.150000 0.700000 Co\n0.050001 0.550001 0.899999 Co\n0.950000 0.450000 0.100000 Cu\n0.349957 0.849957 0.300085 Cu\n0.749998 0.249998 0.500004 Cu\n0.150002 0.650002 0.699996 Cu\n0.550043 0.050043 0.899915 Cu\n0.000281 0.000281 0.999438 Cu\n0.399719 0.399719 0.200562 Cu\n0.800002 0.800002 0.399995 Cu\n0.200000 0.200000 0.600000 Cu\n0.599998 0.599998 0.800005 Cu\n0.500488 0.500488 0.999024 Sn\n0.899512 0.899512 0.200976 Sn\n0.299989 0.299989 0.400022 Sn\n0.700000 0.700000 0.600000 Sn\n0.100011 0.100011 0.799978 Sn\n0.183026 0.195210 0.148715 S\n0.594388 0.586648 0.346530 S\n0.994471 0.986781 0.546518 S\n0.394484 0.386793 0.746509 S\n0.793561 0.787031 0.946306 S\n0.668258 0.656074 0.148715 S\n0.059082 0.066823 0.346530 S\n0.459011 0.466701 0.546518 S\n0.859007 0.866697 0.746509 S\n0.260132 0.266663 0.946306 S\n0.204790 0.731742 0.051285 S\n0.612969 0.139868 0.253694 S\n0.013207 0.540993 0.453491 S\n0.413219 0.940989 0.653482 S\n0.813352 0.340918 0.853470 S\n0.743926 0.216974 0.051285 S\n0.133337 0.606439 0.253694 S\n0.533303 0.005516 0.453491 S\n0.933299 0.405529 0.653482 S\n0.333177 0.805612 0.853470 S\n",
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{
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"structure_string": "Mo24 P2 H26 O80\n1.0\n12.953820 -0.023029 5.249906\n2.401400 12.458711 7.116731\n-0.008482 0.002127 14.572367\nMo P H O\n24 2 26 80\ndirect\n0.211487 0.569572 0.196257 Mo\n0.788513 0.430428 0.803743 Mo\n0.437938 0.279305 0.047542 Mo\n0.562062 0.720695 0.952458 Mo\n0.181374 0.217397 0.083448 Mo\n0.818626 0.782603 0.916552 Mo\n0.001546 0.698743 0.494640 Mo\n0.998454 0.301257 0.505360 Mo\n0.204317 0.019138 0.340461 Mo\n0.795683 0.980862 0.659539 Mo\n0.799189 0.500342 0.996545 Mo\n0.200811 0.499658 0.003455 Mo\n0.449887 0.093642 0.311270 Mo\n0.550113 0.906358 0.688730 Mo\n0.016661 0.498971 0.778258 Mo\n0.983339 0.501029 0.221742 Mo\n0.457983 0.359910 0.226961 Mo\n0.542017 0.640090 0.773039 Mo\n0.215560 0.095287 0.547413 Mo\n0.784440 0.904713 0.452587 Mo\n0.235595 0.355809 0.474656 Mo\n0.764405 0.644191 0.525344 Mo\n0.976368 0.212430 0.312560 Mo\n0.023632 0.787570 0.687440 Mo\n0.212852 0.291918 0.272792 P\n0.787148 0.708082 0.727208 P\n0.052289 0.953654 0.177919 H\n0.947711 0.046346 0.822081 H\n0.620327 0.188415 0.447055 H\n0.379673 0.811585 0.552945 H\n0.287343 0.599192 0.585348 H\n0.712657 0.400808 0.414652 H\n0.271383 0.926560 0.039580 H\n0.728618 0.073440 0.960420 H\n0.361868 0.650799 0.329447 H\n0.638132 0.349201 0.670553 H\n0.261194 0.118096 0.800460 H\n0.738806 0.881904 0.199540 H\n0.738448 0.187485 0.108144 H\n0.261552 0.812515 0.891856 H\n0.440801 0.954408 0.100739 H\n0.559199 0.045592 0.899261 H\n0.941153 0.141496 0.067498 H\n0.058847 0.858504 0.932502 H\n0.039912 0.180278 0.842820 H\n0.960088 0.819722 0.157180 H\n0.518593 0.279808 0.567749 H\n0.481407 0.720192 0.432251 H\n0.624251 0.573520 0.255011 H\n0.375749 0.426480 0.744989 H\n0.416244 0.210840 0.769533 H\n0.583756 0.789160 0.230467 H\n0.036186 0.219215 0.163361 O\n0.963814 0.780785 0.836639 O\n0.228986 0.592106 0.046419 O\n0.771014 0.407894 0.953581 O\n0.502322 0.349526 0.089795 O\n0.497678 0.650474 0.910205 O\n0.183460 0.197819 0.976126 O\n0.816540 0.802181 0.023874 O\n0.767398 0.013569 0.334573 O\n0.232602 0.986431 0.665427 O\n0.851411 0.197772 0.339277 O\n0.148589 0.802228 0.660723 O\n0.051376 0.543248 0.068552 O\n0.948624 0.456752 0.931448 O\n0.026999 0.771778 0.563829 O\n0.973001 0.228222 0.436171 O\n0.252201 0.204433 0.565667 O\n0.747799 0.795567 0.434333 O\n0.261417 0.404195 0.547004 O\n0.738583 0.595805 0.452996 O\n0.062159 0.596337 0.215079 O\n0.937841 0.403663 0.784921 O\n0.165232 0.219294 0.258277 O\n0.834768 0.780706 0.741723 O\n0.356665 0.087812 0.448119 O\n0.643335 0.912188 0.551881 O\n0.334275 0.266916 0.233155 O\n0.665725 0.733084 0.766845 O\n0.071059 0.157965 0.591403 O\n0.928941 0.842035 0.408597 O\n0.345508 0.035660 0.304263 O\n0.654492 0.964340 0.695737 O\n0.512189 0.203394 0.291865 O\n0.487811 0.796606 0.708135 O\n0.138626 0.420345 0.780023 O\n0.861374 0.579655 0.219977 O\n0.050331 0.066419 0.362409 O\n0.949669 0.933581 0.637591 O\n0.118850 0.690037 0.401565 O\n0.881150 0.309963 0.598435 O\n0.163194 0.370234 0.026439 O\n0.836806 0.629766 0.973561 O\n0.495753 0.145062 0.150708 O\n0.504247 0.854938 0.849292 O\n0.557929 0.407877 0.219207 O\n0.442071 0.592123 0.780793 O\n0.171712 0.411013 0.204962 O\n0.828288 0.588987 0.795038 O\n0.659947 0.584479 0.997687 O\n0.340053 0.415521 0.002313 O\n0.355941 0.487070 0.179753 O\n0.644059 0.512930 0.820247 O\n0.791568 0.422146 0.131305 O\n0.208432 0.577854 0.868695 O\n0.082760 0.360074 0.534640 O\n0.917240 0.639926 0.465360 O\n0.228408 0.690917 0.172573 O\n0.771592 0.309083 0.827427 O\n0.210257 0.067386 0.189244 O\n0.789743 0.932614 0.810756 O\n0.456046 0.018851 0.652973 O\n0.543954 0.981149 0.347027 O\n0.180617 0.269992 0.394623 O\n0.819383 0.730008 0.605377 O\n0.217843 0.883670 0.387684 O\n0.782157 0.116330 0.612316 O\n0.183803 0.036949 0.471492 O\n0.816197 0.963051 0.528508 O\n0.199347 0.486514 0.349214 O\n0.800653 0.513486 0.650786 O\n0.022616 0.571616 0.622554 O\n0.977384 0.428384 0.377446 O\n0.329485 0.218864 0.057406 O\n0.670515 0.781136 0.942594 O\n0.474649 0.715627 0.073316 O\n0.525351 0.284373 0.926684 O\n0.369119 0.339168 0.374304 O\n0.630881 0.660832 0.625696 O\n0.036837 0.630171 0.760144 O\n0.963163 0.369829 0.239856 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-Mo-O-P",
"density": 2.590434907811805,
"density_atomic": 0.05609868132856273,
"volume": 2352.9964853700044,
"volume_molar": 10.734906092942005,
"formula_full": "Mo24 P2 H26 O80",
"formula_reduced": "Mo12PH13O40",
"formula_anonymous": "AB12C13D40",
"energy": -895.95689758,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -764.14889758,
"band_gap": 0.0501,
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"updated_at": "2021-11-28T01:36:45.045000Z",
"spacegroup": 2
},
{
"id": "mp-1219554",
"created_at": "2022-09-04T14:45:00.595396Z",
"structure_string": "Rb1 Li1 Zn1 S2\n1.0\n-2.012737 2.012737 6.880621\n2.012737 -2.012737 6.880621\n2.012737 2.012737 -6.880621\nRb Li Zn S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Zn\n0.652860 0.652860 0.000000 S\n0.347140 0.347140 0.000000 S\n",
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"elements": [
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"Zn",
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],
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"density_atomic": 0.044844410136174115,
"volume": 111.49661651958509,
"volume_molar": 13.428966378893653,
"formula_full": "Rb1 Li1 Zn1 S2",
"formula_reduced": "RbLiZnS2",
"formula_anonymous": "ABCD2",
"energy": -19.05950853,
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"updated_at": "2021-11-28T01:36:53.881000Z",
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},
{
"id": "mp-778197",
"created_at": "2022-09-04T14:44:24.758346Z",
"structure_string": "Li4 Cr6 Te2 O16\n1.0\n2.995925 -5.189094 0.000000\n2.995925 5.189094 0.000000\n0.000000 0.000000 9.771487\nLi Cr Te O\n4 6 2 16\ndirect\n0.333333 0.666667 0.905211 Li\n0.000000 0.000000 0.991581 Li\n0.000000 0.000000 0.491581 Li\n0.666667 0.333333 0.405211 Li\n0.169694 0.830306 0.214968 Cr\n0.169694 0.339388 0.214968 Cr\n0.660612 0.830306 0.214968 Cr\n0.339388 0.169694 0.714968 Cr\n0.830306 0.660612 0.714968 Cr\n0.830306 0.169694 0.714968 Cr\n0.333333 0.666667 0.489390 Te\n0.666667 0.333333 0.989390 Te\n0.160199 0.839801 0.596704 O\n0.033048 0.516524 0.338058 O\n0.333333 0.666667 0.110318 O\n0.000000 0.000000 0.308195 O\n0.000000 0.000000 0.808195 O\n0.160199 0.320398 0.596704 O\n0.483476 0.966952 0.338058 O\n0.483476 0.516524 0.338058 O\n0.320398 0.160199 0.096704 O\n0.679602 0.839801 0.596704 O\n0.516524 0.483476 0.838058 O\n0.516524 0.033048 0.838058 O\n0.666667 0.333333 0.610318 O\n0.839801 0.679602 0.096704 O\n0.966952 0.483476 0.838058 O\n0.839801 0.160199 0.096704 O\n",
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],
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"formula_full": "Li4 Cr6 Te2 O16",
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"updated_at": "2021-11-28T01:36:43.951000Z",
"spacegroup": 186
},
{
"id": "mp-1080202",
"created_at": "2022-09-04T14:44:24.761066Z",
"structure_string": "Fe2 N4\n1.0\n2.576684 0.000000 0.000000\n0.000000 3.871710 0.000000\n0.000000 0.000000 4.629448\nFe N\n2 4\ndirect\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.871414 0.405214 N\n0.000000 0.628586 0.905214 N\n0.500000 0.128586 0.594786 N\n0.000000 0.371414 0.094786 N\n",
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"elements": [
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],
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"density": 6.0302105178580225,
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"volume": 46.18417511302148,
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"formula_full": "Fe2 N4",
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"energy": -50.6572807,
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"updated_at": "2021-11-28T01:36:43.732000Z",
"spacegroup": 58
}
]
}