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{
"id": "mp-705959",
"created_at": "2022-09-04T14:43:34.393807Z",
"structure_string": "V8 Sn16 H85 C32 O36\n1.0\n-12.867402 0.000000 0.000000\n-0.028810 -13.405023 0.000000\n-0.032856 -0.003789 13.643733\nV Sn H C O\n8 16 85 32 36\ndirect\n0.476473 0.748661 0.630130 V\n0.976238 0.248483 0.869808 V\n0.976207 0.751567 0.869757 V\n0.476729 0.251539 0.630277 V\n0.523164 0.748384 0.369239 V\n0.023211 0.248307 0.130938 V\n0.023471 0.751812 0.130423 V\n0.524301 0.253476 0.369494 V\n0.208102 0.746377 0.730589 Sn\n0.877762 0.999909 0.801501 Sn\n0.708154 0.246335 0.769445 Sn\n0.708137 0.753735 0.769430 Sn\n0.629896 0.000135 0.714419 Sn\n0.377981 0.500098 0.698282 Sn\n0.208380 0.254034 0.730029 Sn\n0.129638 0.500248 0.785681 Sn\n0.791511 0.746373 0.269805 Sn\n0.366274 0.996460 0.284370 Sn\n0.291837 0.244908 0.230006 Sn\n0.291414 0.752307 0.229483 Sn\n0.118470 0.000393 0.195963 Sn\n0.868979 0.499767 0.220229 Sn\n0.791900 0.253687 0.269909 Sn\n0.617633 0.499957 0.303395 Sn\n0.487304 0.433593 0.854378 H\n0.384305 0.566357 0.510926 H\n0.306109 0.887515 0.837186 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H\n0.384370 0.433679 0.510974 H\n0.306672 0.112650 0.836971 H\n0.304253 0.228607 0.902592 H\n0.264370 0.500131 0.531854 H\n0.228946 0.499892 0.958751 H\n0.191244 0.150656 0.901224 H\n0.152996 0.159426 0.560974 H\n0.109927 0.432684 0.973472 H\n0.112941 0.287547 0.557404 H\n0.038246 0.199669 0.626291 H\n0.051358 0.500006 0.600809 H\n0.035099 0.432516 0.319059 H\n0.965368 0.567330 0.681189 H\n0.961575 0.804722 0.372632 H\n0.889401 0.713628 0.441717 H\n0.846072 0.840748 0.438461 H\n0.807901 0.850370 0.099595 H\n0.695666 0.771059 0.097569 H\n0.691107 0.887033 0.163374 H\n0.545235 0.058225 0.181901 H\n0.458104 0.989289 0.096087 H\n0.461396 0.304596 0.127234 H\n0.462112 0.694828 0.126440 H\n0.389931 0.213554 0.057904 H\n0.389433 0.786141 0.058273 H\n0.396094 0.060844 0.481170 H\n0.345800 0.340659 0.061868 H\n0.346976 0.658811 0.060508 H\n0.308876 0.349221 0.400476 H\n0.308624 0.649801 0.401299 H\n0.273783 0.987795 0.469299 H\n0.235408 0.990486 0.022909 H\n0.195676 0.271081 0.402746 H\n0.195757 0.728891 0.402266 H\n0.193714 0.386707 0.336215 H\n0.193289 0.612238 0.337642 H\n0.108756 0.055738 0.998220 H\n0.109769 0.000832 0.413551 H\n0.034813 0.567400 0.318962 H\n0.950076 0.500026 0.400694 H\n0.961813 0.195078 0.372797 H\n0.889430 0.286290 0.441818 H\n0.846231 0.159283 0.438530 H\n0.808992 0.150448 0.099013 H\n0.778944 0.500148 0.021144 H\n0.735450 0.499830 0.488858 H\n0.695602 0.228917 0.097534 H\n0.693827 0.112814 0.163357 H\n0.610525 0.499980 0.086109 H\n0.257495 0.824631 0.859733 C\n0.116587 0.780024 0.602854 C\n0.939455 0.000088 0.654638 C\n0.848445 0.999986 0.956687 C\n0.757626 0.324604 0.640179 C\n0.757685 0.675351 0.640183 C\n0.645618 0.000001 0.557100 C\n0.616360 0.280026 0.897258 C\n0.616397 0.720029 0.897254 C\n0.512593 0.000041 0.827401 C\n0.439307 0.500073 0.845104 C\n0.348670 0.500071 0.543282 C\n0.258391 0.176111 0.858966 C\n0.145414 0.499991 0.942903 C\n0.116616 0.220075 0.602691 C\n0.012718 0.500064 0.672747 C\n0.884104 0.781175 0.396581 C\n0.740517 0.824287 0.141251 C\n0.476947 0.011680 0.170976 C\n0.384166 0.280951 0.103155 C\n0.384558 0.718122 0.102716 C\n0.347217 0.012149 0.437075 C\n0.241731 0.323326 0.358786 C\n0.241624 0.675590 0.359196 C\n0.157602 0.011731 0.046945 C\n0.069471 0.998820 0.343058 C\n0.988409 0.499978 0.328726 C\n0.884305 0.218743 0.396717 C\n0.847149 0.499918 0.068509 C\n0.741692 0.176278 0.140995 C\n0.659944 0.500045 0.452030 C\n0.569076 0.500215 0.156126 C\n0.568418 0.821047 0.692325 O\n0.491523 0.629829 0.668910 O\n0.351934 0.786685 0.656171 O\n0.246888 0.598895 0.734841 O\n0.068217 0.320913 0.807330 O\n0.068402 0.678964 0.807329 O\n0.000598 0.255934 0.000591 O\n0.991949 0.129333 0.831404 O\n0.991430 0.870444 0.830742 O\n0.851814 0.286184 0.843890 O\n0.851954 0.713779 0.843885 O\n0.746898 0.098744 0.765102 O\n0.746946 0.901189 0.765085 O\n0.568666 0.178859 0.692585 O\n0.499772 0.241961 0.499363 O\n0.491499 0.370331 0.668863 O\n0.352269 0.213255 0.655736 O\n0.246972 0.401382 0.734629 O\n0.750857 0.598673 0.265164 O\n0.647154 0.786461 0.345192 O\n0.509556 0.627630 0.331141 O\n0.499534 0.757027 0.498931 O\n0.430837 0.822655 0.306913 O\n0.249911 0.098255 0.236545 O\n0.250199 0.900162 0.234550 O\n0.146905 0.286678 0.156205 O\n0.147287 0.712249 0.155716 O\n0.008151 0.128203 0.169792 O\n0.009822 0.872374 0.168585 O\n0.000200 0.743540 0.000540 O\n0.930904 0.321657 0.193052 O\n0.931121 0.679161 0.192759 O\n0.750821 0.401457 0.265203 O\n0.647976 0.213566 0.344384 O\n0.510300 0.374551 0.331779 O\n0.433022 0.181209 0.307389 O\n",
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"nelements": 5,
"elements": [
"V",
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn-V",
"density": 2.3657914635758184,
"density_atomic": 0.07521104478706159,
"volume": 2353.3777585609205,
"volume_molar": 8.00698990028653,
"formula_full": "V8 Sn16 H85 C32 O36",
"formula_reduced": "V8Sn16H85(C8O9)4",
"formula_anonymous": "A8B16C32D36E85",
"energy": -1004.49858858,
"energy_per_atom": -5.67513326881356,
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"energy_uncorrected": -966.16658858,
"band_gap": 1.5383,
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"is_magnetic": true,
"total_magnetization": 11.0033151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.423000Z",
"spacegroup": 1
},
{
"id": "mp-1212469",
"created_at": "2022-09-04T14:44:25.074239Z",
"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",
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"elements": [
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],
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"volume_molar": 10.734906092942005,
"formula_full": "Mo24 P2 H26 O80",
"formula_reduced": "Mo12PH13O40",
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"energy": -895.95689758,
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"energy_uncorrected": -764.14889758,
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"updated_at": "2021-11-28T01:36:45.045000Z",
"spacegroup": 2
},
{
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"created_at": "2022-09-04T14:41:27.368531Z",
"structure_string": "Rb12 Sn4 P12 Se44\n1.0\n7.562912 0.000000 0.000000\n0.000000 14.334075 0.000000\n0.000000 6.198940 21.644210\nRb Sn P Se\n12 4 12 44\ndirect\n0.535417 0.155293 0.068417 Rb\n0.821255 0.115839 0.507995 Rb\n0.369120 0.488775 0.230403 Rb\n0.964583 0.655293 0.068417 Rb\n0.035417 0.344707 0.931583 Rb\n0.178745 0.884161 0.492005 Rb\n0.678745 0.615839 0.507995 Rb\n0.869120 0.011225 0.769597 Rb\n0.464583 0.844707 0.931583 Rb\n0.630880 0.511225 0.769597 Rb\n0.321255 0.384161 0.492005 Rb\n0.130880 0.988775 0.230403 Rb\n0.640153 0.778595 0.280193 Sn\n0.859847 0.278595 0.280193 Sn\n0.359847 0.221405 0.719807 Sn\n0.140153 0.721405 0.719807 Sn\n0.853333 0.371928 0.397215 P\n0.353333 0.128072 0.602785 P\n0.631197 0.020017 0.326143 P\n0.436827 0.803404 0.113792 P\n0.146667 0.628072 0.602785 P\n0.868803 0.520017 0.326143 P\n0.063173 0.303404 0.113792 P\n0.131197 0.479983 0.673857 P\n0.646667 0.871928 0.397215 P\n0.936827 0.696596 0.886208 P\n0.563173 0.196596 0.886208 P\n0.368803 0.979983 0.673857 P\n0.654157 0.882651 0.490846 Se\n0.907057 0.702683 0.626192 Se\n0.459765 0.674205 0.081329 Se\n0.367687 0.016903 0.765209 Se\n0.108115 0.917372 0.656527 Se\n0.217423 0.423060 0.058036 Se\n0.717423 0.076940 0.941964 Se\n0.632313 0.983097 0.234791 Se\n0.875690 0.775781 0.190803 Se\n0.151976 0.260123 0.214105 Se\n0.379288 0.704377 0.630249 Se\n0.296106 0.117100 0.885976 Se\n0.891885 0.082628 0.343473 Se\n0.540235 0.325795 0.918671 Se\n0.624310 0.275781 0.190803 Se\n0.348024 0.760123 0.214105 Se\n0.124310 0.224219 0.809197 Se\n0.796106 0.382900 0.114024 Se\n0.608115 0.582628 0.343473 Se\n0.400960 0.099567 0.340660 Se\n0.651976 0.239877 0.785895 Se\n0.879288 0.795623 0.369751 Se\n0.592943 0.202683 0.626192 Se\n0.900960 0.400433 0.659340 Se\n0.040235 0.174205 0.081329 Se\n0.203894 0.617100 0.885976 Se\n0.132313 0.516903 0.765209 Se\n0.782577 0.576940 0.941964 Se\n0.845843 0.382651 0.490846 Se\n0.120712 0.204377 0.630249 Se\n0.599040 0.900433 0.659340 Se\n0.391885 0.417372 0.656527 Se\n0.703894 0.882900 0.114024 Se\n0.848024 0.739877 0.785895 Se\n0.867687 0.483097 0.234791 Se\n0.282577 0.923060 0.058036 Se\n0.620712 0.295623 0.369751 Se\n0.092943 0.297317 0.373808 Se\n0.099040 0.599567 0.340660 Se\n0.154157 0.617349 0.509154 Se\n0.375690 0.724219 0.809197 Se\n0.345843 0.117349 0.509154 Se\n0.959765 0.825795 0.918671 Se\n0.407057 0.797317 0.373808 Se\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"Sn",
"P",
"Se"
],
"chemical_system": "P-Rb-Se-Sn",
"density": 3.7836273871749855,
"density_atomic": 0.030685417591357504,
"volume": 2346.391401897645,
"volume_molar": 19.625415694835212,
"formula_full": "Rb12 Sn4 P12 Se44",
"formula_reduced": "Rb3SnP3Se11",
"formula_anonymous": "AB3C3D11",
"energy": -303.64643077999995,
"energy_per_atom": -4.21731153861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.87843078,
"band_gap": 0.7940000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023802,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.574000Z",
"spacegroup": 14
},
{
"id": "mp-1245274",
"created_at": "2022-09-04T14:41:49.192042Z",
"structure_string": "Ga50 As50\n1.0\n13.739200 -0.818752 -0.276891\n-0.762115 12.685021 -0.230927\n-0.290588 -0.278831 13.522266\nGa As\n50 50\ndirect\n0.120249 0.423066 0.939609 Ga\n0.884413 0.621088 0.629415 Ga\n0.957244 0.242324 0.627708 Ga\n0.364431 0.166670 0.795156 Ga\n0.996806 0.316864 0.808153 Ga\n0.882563 0.636317 0.924548 Ga\n0.820811 0.344689 0.046865 Ga\n0.729195 0.589093 0.012972 Ga\n0.481488 0.711303 0.315976 Ga\n0.114240 0.370448 0.145419 Ga\n0.995291 0.592635 0.335414 Ga\n0.542795 0.829767 0.965233 Ga\n0.791374 0.150161 0.410678 Ga\n0.936225 0.821087 0.582652 Ga\n0.597564 0.792581 0.786199 Ga\n0.840961 0.227253 0.193858 Ga\n0.712204 0.639672 0.484253 Ga\n0.846061 0.687820 0.354145 Ga\n0.768950 0.990780 0.686223 Ga\n0.543125 0.210432 0.324533 Ga\n0.356723 0.443744 0.816461 Ga\n0.367228 0.223490 0.393542 Ga\n0.082771 0.831907 0.470693 Ga\n0.544649 0.743003 0.136332 Ga\n0.086335 0.706556 0.747473 Ga\n0.516891 0.480331 0.372040 Ga\n0.350338 0.928153 0.525283 Ga\n0.674198 0.986436 0.053100 Ga\n0.176353 0.678777 0.030960 Ga\n0.972398 0.101237 0.201926 Ga\n0.508865 0.010013 0.341670 Ga\n0.543203 0.337158 0.568180 Ga\n0.752004 0.740191 0.708674 Ga\n0.285652 0.582678 0.303165 Ga\n0.792056 0.387223 0.562282 Ga\n0.392481 0.667859 0.939628 Ga\n0.600606 0.564461 0.229772 Ga\n0.687361 0.525476 0.658063 Ga\n0.312560 0.415994 0.106929 Ga\n0.764876 0.179109 0.825430 Ga\n0.355734 0.448093 0.554155 Ga\n0.643659 0.439384 0.820077 Ga\n0.232809 0.697820 0.536513 Ga\n0.258083 0.263301 0.978984 Ga\n0.438732 0.733368 0.559997 Ga\n0.941327 0.340698 0.448758 Ga\n0.548908 0.089820 0.948280 Ga\n0.826105 0.007543 0.938892 Ga\n0.312973 0.786104 0.369028 Ga\n0.129762 0.860887 0.025601 Ga\n0.365141 0.112527 0.984874 As\n0.980354 0.030069 0.638480 As\n0.328594 0.862418 0.799317 As\n0.281453 0.036628 0.373414 As\n0.195338 0.850241 0.655571 As\n0.544627 0.259741 0.835672 As\n0.815838 0.382981 0.305721 As\n0.128674 0.745942 0.311599 As\n0.714453 0.846085 0.534530 As\n0.749233 0.683186 0.183941 As\n0.217493 0.586620 0.866553 As\n0.230754 0.028451 0.089374 As\n0.317674 0.620567 0.120118 As\n0.352953 0.388580 0.291026 As\n0.418768 0.002181 0.701593 As\n0.546112 0.860866 0.452486 As\n0.956988 0.547249 0.783901 As\n0.587507 0.989793 0.779127 As\n0.202965 0.444101 0.431516 As\n0.999690 0.630525 0.071350 As\n0.763661 0.181425 0.618447 As\n0.013348 0.550361 0.516598 As\n0.254209 0.555390 0.668419 As\n0.728305 0.876963 0.205309 As\n0.648054 0.359426 0.412445 As\n0.126382 0.029873 0.521776 As\n0.014492 0.806711 0.166994 As\n0.095489 0.158607 0.061334 As\n0.421577 0.715357 0.746073 As\n0.590364 0.185600 0.670385 As\n0.668726 0.399186 0.139253 As\n0.854619 0.824550 0.863700 As\n0.083647 0.302254 0.334822 As\n0.526973 0.565229 0.549057 As\n0.089891 0.035638 0.794569 As\n0.563421 0.220775 0.139789 As\n0.849502 0.880682 0.417121 As\n0.506351 0.469065 0.075650 As\n0.959654 0.471983 0.174736 As\n0.034994 0.855244 0.860243 As\n0.104668 0.106680 0.349647 As\n0.559707 0.571529 0.929313 As\n0.368171 0.257836 0.577516 As\n0.216980 0.272891 0.794579 As\n0.885052 0.930052 0.115837 As\n0.679339 0.103655 0.217134 As\n0.112831 0.424197 0.599395 As\n0.819727 0.383276 0.868292 As\n0.981978 0.131526 0.907084 As\n0.353763 0.930669 0.238630 As\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"As"
],
"chemical_system": "As-Ga",
"density": 5.118591761564709,
"density_atomic": 0.042621542859908296,
"volume": 2346.231348984422,
"volume_molar": 14.129335439108875,
"formula_full": "Ga50 As50",
"formula_reduced": "GaAs",
"formula_anonymous": "AB",
"energy": -376.80605064,
"energy_per_atom": -3.7680605064000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.80605064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.772000Z",
"spacegroup": 1
}
]
}