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{
"id": "mp-18525",
"created_at": "2022-09-04T14:39:38.873286Z",
"structure_string": "Tb4 Mn8 O20\n1.0\n5.793280 0.000000 0.000000\n0.000000 7.384931 0.000000\n0.000000 0.000000 8.592286\nTb Mn O\n4 8 20\ndirect\n0.000000 0.361971 0.670808 Tb\n0.000000 0.638029 0.329192 Tb\n0.000000 0.861971 0.829192 Tb\n0.000000 0.138029 0.170808 Tb\n0.500000 0.088778 0.848782 Mn\n0.500000 0.911222 0.151218 Mn\n0.500000 0.588778 0.651218 Mn\n0.500000 0.411222 0.348782 Mn\n0.253998 0.500000 0.000000 Mn\n0.746002 0.000000 0.500000 Mn\n0.746002 0.500000 0.000000 Mn\n0.253998 0.000000 0.500000 Mn\n0.241102 0.894144 0.293072 O\n0.241102 0.105856 0.706928 O\n0.758898 0.394144 0.206928 O\n0.758898 0.605856 0.793072 O\n0.758898 0.105856 0.706928 O\n0.758898 0.894144 0.293072 O\n0.241102 0.605856 0.793072 O\n0.241102 0.394144 0.206928 O\n0.500000 0.348911 0.930988 O\n0.500000 0.651089 0.069012 O\n0.500000 0.848911 0.569012 O\n0.500000 0.151089 0.430988 O\n0.271058 0.000000 0.000000 O\n0.728942 0.500000 0.500000 O\n0.728942 0.000000 0.000000 O\n0.271058 0.500000 0.500000 O\n0.000000 0.163070 0.443314 O\n0.000000 0.836930 0.556686 O\n0.000000 0.663070 0.056686 O\n0.000000 0.336930 0.943314 O\n",
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"formula_full": "Tb4 Mn8 O20",
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{
"id": "mp-1193940",
"created_at": "2022-09-04T14:39:38.933359Z",
"structure_string": "Sr2 Co4 As4 O16\n1.0\n5.606006 -0.009001 -1.137515\n-1.644722 6.557374 -2.554514\n0.028452 -0.139114 9.592235\nSr Co As O\n2 4 4 16\ndirect\n0.254958 0.203860 0.451525 Sr\n0.745302 0.796439 0.548723 Sr\n0.131121 0.857413 0.060972 Co\n0.522162 0.621851 0.848707 Co\n0.868588 0.142808 0.939454 Co\n0.478122 0.378622 0.151696 Co\n0.344995 0.017797 0.798674 As\n0.654597 0.982146 0.201449 As\n0.900036 0.422932 0.741097 As\n0.100205 0.576862 0.258610 As\n0.871867 0.598195 0.916797 O\n0.128256 0.402100 0.082667 O\n0.524555 0.258894 0.934132 O\n0.476159 0.740464 0.066307 O\n0.104584 0.938461 0.866049 O\n0.894929 0.062134 0.134253 O\n0.566956 0.874105 0.800529 O\n0.432104 0.125333 0.198932 O\n0.842370 0.180691 0.736663 O\n0.156904 0.819325 0.263237 O\n0.181870 0.474540 0.704847 O\n0.818879 0.525013 0.295343 O\n0.233017 0.984344 0.611824 O\n0.766273 0.015923 0.388401 O\n0.668428 0.457007 0.615173 O\n0.332762 0.542743 0.383942 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 4.580470649783251,
"density_atomic": 0.07419340256155432,
"volume": 350.43547138074956,
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"formula_full": "Sr2 Co4 As4 O16",
"formula_reduced": "SrCo2(AsO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -180.64798296,
"energy_per_atom": -6.9479993446153845,
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"total_magnetization": 3.7e-06,
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"updated_at": "2021-11-28T01:34:25.991000Z",
"spacegroup": 2
},
{
"id": "mp-1217844",
"created_at": "2022-09-04T14:39:37.304381Z",
"structure_string": "Tb1 Cr2 Fe10\n1.0\n0.000000 0.000000 4.673529\n-4.222526 4.190487 2.336765\n-4.222526 -4.190487 -2.336765\nTb Cr Fe\n1 2 10\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.368096 0.368096 Cr\n0.000000 0.631904 0.631904 Cr\n0.725647 0.774353 0.225647 Fe\n0.274353 0.225647 0.774353 Fe\n0.500000 0.771302 0.771302 Fe\n0.500000 0.228698 0.228698 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.640302 0.359698 0.640302 Fe\n0.359698 0.640302 0.359698 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Cr",
"Fe"
],
"chemical_system": "Cr-Fe-Tb",
"density": 8.246598883003688,
"density_atomic": 0.07860163585282852,
"volume": 165.39095985662223,
"volume_molar": 7.661597236062218,
"formula_full": "Tb1 Cr2 Fe10",
"formula_reduced": "Tb(CrFe5)2",
"formula_anonymous": "AB2C10",
"energy": -108.53710408,
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"updated_at": "2021-11-28T01:34:23.950000Z",
"spacegroup": 71
},
{
"id": "mp-1186808",
"created_at": "2022-09-04T14:39:37.318378Z",
"structure_string": "Pu1 Mg3\n1.0\n0.000000 3.599616 3.599616\n3.599616 0.000000 3.599616\n3.599616 3.599616 0.000000\nPu Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Pu\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
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"elements": [
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"Mg"
],
"chemical_system": "Mg-Pu",
"density": 5.6414842050271705,
"density_atomic": 0.042880661363117495,
"volume": 93.28214334493636,
"volume_molar": 14.0439549404426,
"formula_full": "Pu1 Mg3",
"formula_reduced": "PuMg3",
"formula_anonymous": "AB3",
"energy": -18.56645967,
"energy_per_atom": -4.6416149175,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.325000Z",
"spacegroup": 225
},
{
"id": "mp-1225218",
"created_at": "2022-09-04T14:39:38.975538Z",
"structure_string": "Er1 Fe10 Mo2\n1.0\n0.000000 0.000000 4.739960\n-4.274062 4.260333 2.369980\n-4.274062 -4.260333 -2.369980\nEr Fe Mo\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.717606 0.782394 0.217606 Fe\n0.282394 0.217606 0.782394 Fe\n0.500000 0.778057 0.778057 Fe\n0.500000 0.221943 0.221943 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.641366 0.358634 0.641366 Fe\n0.358634 0.641366 0.358634 Fe\n0.000000 0.357124 0.357124 Mo\n0.000000 0.642876 0.642876 Mo\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Er",
"Fe",
"Mo"
],
"chemical_system": "Er-Fe-Mo",
"density": 8.826901082691732,
"density_atomic": 0.07531028930906608,
"volume": 172.61917487329345,
"volume_molar": 7.996438222784834,
"formula_full": "Er1 Fe10 Mo2",
"formula_reduced": "Er(Fe5Mo)2",
"formula_anonymous": "AB2C10",
"energy": -111.13831738,
"energy_per_atom": -8.549101336923076,
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"updated_at": "2021-11-28T01:34:32.707000Z",
"spacegroup": 71
},
{
"id": "mp-686056",
"created_at": "2022-09-04T14:39:38.991871Z",
"structure_string": "Fe2 Mo12 Se16\n1.0\n6.836795 0.000000 0.000000\n-0.976793 9.565344 0.000000\n-0.197066 -0.075514 9.720576\nFe Mo Se\n2 12 16\ndirect\n0.116981 0.773378 0.261740 Fe\n0.883019 0.226622 0.738260 Fe\n0.457128 0.673926 0.093524 Mo\n0.764232 0.519564 0.071334 Mo\n0.417496 0.390987 0.156303 Mo\n0.582368 0.107578 0.345569 Mo\n0.468179 0.175030 0.597251 Mo\n0.233285 0.984647 0.432429 Mo\n0.766715 0.015353 0.567571 Mo\n0.531821 0.824970 0.402749 Mo\n0.417632 0.892422 0.654431 Mo\n0.582504 0.609013 0.843697 Mo\n0.235768 0.480436 0.928666 Mo\n0.542872 0.326074 0.906476 Mo\n0.793011 0.779240 0.010186 Se\n0.126326 0.536322 0.179415 Se\n0.626997 0.571396 0.309238 Se\n0.727166 0.257143 0.127914 Se\n0.277238 0.245651 0.379718 Se\n0.379742 0.935678 0.178768 Se\n0.797825 0.285181 0.501907 Se\n0.866166 0.945227 0.318835 Se\n0.133834 0.054773 0.681165 Se\n0.202175 0.714819 0.498093 Se\n0.620258 0.064322 0.821232 Se\n0.722762 0.754349 0.620282 Se\n0.272834 0.742857 0.872086 Se\n0.373003 0.428604 0.690762 Se\n0.873674 0.463678 0.820585 Se\n0.206989 0.220760 0.989814 Se\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Mo",
"Se"
],
"chemical_system": "Fe-Mo-Se",
"density": 6.599241558362377,
"density_atomic": 0.04719283892535871,
"volume": 635.6896657022202,
"volume_molar": 12.760708821787047,
"formula_full": "Fe2 Mo12 Se16",
"formula_reduced": "Fe(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -224.4066389,
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"updated_at": "2021-11-28T01:34:25.654000Z",
"spacegroup": 2
},
{
"id": "mp-568631",
"created_at": "2022-09-04T14:39:34.469229Z",
"structure_string": "Lu3 Mn3 Ga2 Si1\n1.0\n3.476805 -6.022003 0.000000\n3.476805 6.022003 0.000000\n0.000000 0.000000 3.853486\nLu Mn Ga Si\n3 3 2 1\ndirect\n0.408121 0.408121 0.500000 Lu\n0.000000 0.591879 0.500000 Lu\n0.591879 0.000000 0.500000 Lu\n0.000000 0.221492 0.000000 Mn\n0.221492 0.000000 0.000000 Mn\n0.778508 0.778508 0.000000 Mn\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Ga\n0.000000 0.000000 0.500000 Si\n",
"nsites": 9,
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"elements": [
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"Ga",
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],
"chemical_system": "Ga-Lu-Mn-Si",
"density": 8.821649617352158,
"density_atomic": 0.0557747236587384,
"volume": 161.36341714693447,
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"formula_full": "Lu3 Mn3 Ga2 Si1",
"formula_reduced": "Lu3Mn3Ga2Si",
"formula_anonymous": "AB2C3D3",
"energy": -55.95108370999999,
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"updated_at": "2021-11-28T01:34:29.137000Z",
"spacegroup": 189
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{
"id": "mp-1205275",
"created_at": "2022-09-04T14:39:37.329715Z",
"structure_string": "Si12 C40 N4 O28\n1.0\n-8.977109 0.000000 0.000000\n0.000000 0.000000 -11.506525\n0.000000 -12.479503 0.000000\nSi C N O\n12 40 4 28\ndirect\n0.253550 0.771022 0.515740 Si\n0.746450 0.271022 0.484260 Si\n0.246450 0.271022 0.515740 Si\n0.753550 0.771022 0.484260 Si\n0.987598 0.657733 0.634072 Si\n0.012402 0.157733 0.365928 Si\n0.512402 0.157733 0.634072 Si\n0.487598 0.657733 0.365928 Si\n0.481332 0.383660 0.352500 Si\n0.518668 0.883660 0.647500 Si\n0.018668 0.883660 0.352500 Si\n0.981332 0.383660 0.647500 Si\n0.038766 0.427304 0.052954 C\n0.961234 0.927304 0.947047 C\n0.461234 0.927304 0.052954 C\n0.538766 0.427304 0.947047 C\n0.011706 0.349762 0.967454 C\n0.988294 0.849762 0.032546 C\n0.488294 0.849762 0.967454 C\n0.511706 0.349762 0.032546 C\n0.005889 0.383026 0.860522 C\n0.994111 0.883026 0.139478 C\n0.494111 0.883026 0.860522 C\n0.505889 0.383026 0.139478 C\n0.040043 0.499494 0.866457 C\n0.959957 0.999494 0.133543 C\n0.459957 0.999494 0.866457 C\n0.540043 0.499494 0.133543 C\n0.068922 0.602338 0.915269 C\n0.931078 0.102338 0.084731 C\n0.431078 0.102338 0.915269 C\n0.568922 0.602338 0.084731 C\n0.062746 0.531056 0.999459 C\n0.937254 0.031056 0.000541 C\n0.437254 0.031056 0.999459 C\n0.562746 0.531056 0.000541 C\n0.975554 0.934913 0.832939 C\n0.024446 0.434913 0.167061 C\n0.524446 0.434913 0.832939 C\n0.475554 0.934913 0.167061 C\n0.022162 0.920750 0.641614 C\n0.977838 0.420750 0.358386 C\n0.477838 0.420750 0.641614 C\n0.522162 0.920750 0.358386 C\n0.476731 0.515820 0.700075 C\n0.523269 0.015820 0.299925 C\n0.023269 0.015820 0.700075 C\n0.976731 0.515820 0.299925 C\n0.985818 0.856980 0.736300 C\n0.014182 0.356980 0.263700 C\n0.514182 0.356980 0.736300 C\n0.485818 0.856980 0.263700 C\n0.500325 0.550789 0.795099 N\n0.499675 0.050789 0.204901 N\n0.999675 0.050789 0.795099 N\n0.000325 0.550789 0.204901 N\n0.975875 0.523001 0.671120 O\n0.024125 0.023001 0.328880 O\n0.524125 0.023001 0.671120 O\n0.475875 0.523001 0.328880 O\n0.859402 0.678558 0.546846 O\n0.140598 0.178559 0.453154 O\n0.640598 0.178559 0.546846 O\n0.359402 0.678558 0.453154 O\n0.640120 0.349240 0.406462 O\n0.359880 0.849240 0.593538 O\n0.859880 0.849240 0.406462 O\n0.140120 0.349240 0.593538 O\n0.959128 0.742158 0.742089 O\n0.040872 0.242158 0.257911 O\n0.540872 0.242158 0.742089 O\n0.459128 0.742158 0.257911 O\n0.469475 0.323135 0.230027 O\n0.530525 0.823135 0.769973 O\n0.030525 0.823135 0.230027 O\n0.969475 0.323135 0.769973 O\n0.151856 0.684617 0.588437 O\n0.848144 0.184617 0.411563 O\n0.348144 0.184617 0.588437 O\n0.651856 0.684617 0.411563 O\n0.340003 0.341046 0.423476 O\n0.659997 0.841046 0.576524 O\n0.159997 0.841046 0.423476 O\n0.840003 0.341046 0.576524 O\n",
"nsites": 84,
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"elements": [
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],
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"density": 1.7022622188782623,
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"volume": 1289.0743698415074,
"volume_molar": 9.241651553921258,
"formula_full": "Si12 C40 N4 O28",
"formula_reduced": "Si3C10NO7",
"formula_anonymous": "AB3C7D10",
"energy": -666.1427769,
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"spacegroup": 29
},
{
"id": "mp-1232340",
"created_at": "2022-09-04T14:39:39.039204Z",
"structure_string": "Ba2 Ca1 Cu2 Mo1 O8\n1.0\n3.930482 0.000000 0.000000\n0.000000 3.930482 0.000000\n0.000000 0.000000 12.425837\nBa Ca Cu Mo O\n2 1 2 1 8\ndirect\n0.500000 0.500000 0.786682 Ba\n0.500000 0.500000 0.213318 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.378836 Cu\n0.000000 0.000000 0.621164 Cu\n0.000000 0.000000 0.000000 Mo\n0.500000 0.000000 0.626278 O\n0.000000 0.500000 0.626278 O\n0.500000 0.000000 0.373722 O\n0.000000 0.500000 0.373722 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.153695 O\n0.000000 0.000000 0.846305 O\n",
"nsites": 14,
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"volume": 191.96288830011142,
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"formula_full": "Ba2 Ca1 Cu2 Mo1 O8",
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"spacegroup": 123
},
{
"id": "mp-1049069",
"created_at": "2022-09-04T14:39:37.510362Z",
"structure_string": "La2 Zn2 Cr2 Cu2 O12\n1.0\n5.425481 0.000000 0.000000\n0.000000 5.432231 0.000000\n0.000000 5.347213 7.600495\nLa Zn Cr Cu O\n2 2 2 2 12\ndirect\n0.290872 0.749416 0.247765 La\n0.709128 0.749416 0.747765 La\n0.781454 0.254517 0.235412 Zn\n0.218546 0.254517 0.735412 Zn\n0.237434 0.989025 0.495407 Cr\n0.762566 0.989025 0.995407 Cr\n0.243117 0.488846 0.000612 Cu\n0.756883 0.488846 0.500612 Cu\n0.822381 0.322077 0.752518 O\n0.981893 0.138599 0.070825 O\n0.036087 0.761355 0.455033 O\n0.546349 0.264246 0.053956 O\n0.543700 0.914387 0.439131 O\n0.278722 0.617532 0.749340 O\n0.177619 0.322077 0.252518 O\n0.018107 0.138599 0.570825 O\n0.963913 0.761355 0.955033 O\n0.453651 0.264246 0.553956 O\n0.456300 0.914387 0.939131 O\n0.721278 0.617532 0.249340 O\n",
"nsites": 20,
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"elements": [
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"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-La-O-Zn",
"density": 6.165389898227551,
"density_atomic": 0.08928358939035429,
"volume": 224.00533106435225,
"volume_molar": 6.744958173299651,
"formula_full": "La2 Zn2 Cr2 Cu2 O12",
"formula_reduced": "LaZnCrCuO6",
"formula_anonymous": "ABCDE6",
"energy": -140.01842874,
"energy_per_atom": -7.000921437,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -127.77642874,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:29.003000Z",
"spacegroup": 7
},
{
"id": "mp-19797",
"created_at": "2022-09-04T14:39:35.657361Z",
"structure_string": "Y4 Mn4 Ge4\n1.0\n4.098525 0.000000 0.000000\n0.000000 7.071727 0.000000\n0.000000 0.000000 8.031113\nY Mn Ge\n4 4 4\ndirect\n0.250000 0.525758 0.180661 Y\n0.750000 0.474242 0.819339 Y\n0.250000 0.025758 0.319339 Y\n0.750000 0.974242 0.680661 Y\n0.750000 0.368476 0.445980 Mn\n0.250000 0.131524 0.945980 Mn\n0.750000 0.868476 0.054020 Mn\n0.250000 0.631524 0.554020 Mn\n0.250000 0.274860 0.618820 Ge\n0.750000 0.225140 0.118820 Ge\n0.250000 0.774860 0.881180 Ge\n0.750000 0.725140 0.381180 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ge-Mn-Y",
"density": 6.177402083532192,
"density_atomic": 0.05155282090291853,
"volume": 232.77096752082196,
"volume_molar": 11.681496093764817,
"formula_full": "Y4 Mn4 Ge4",
"formula_reduced": "YMnGe",
"formula_anonymous": "ABC",
"energy": -87.02297009,
"energy_per_atom": -7.251914174166667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -87.02297009,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:29.263000Z",
"spacegroup": 62
},
{
"id": "mp-20692",
"created_at": "2022-09-04T14:39:45.736186Z",
"structure_string": "Mn4 Ge4 N8\n1.0\n5.316977 0.000000 0.000000\n0.000000 5.559867 0.000000\n0.000000 0.000000 6.699494\nMn Ge N\n4 4 8\ndirect\n0.998001 0.581423 0.875962 Mn\n0.498001 0.918577 0.375962 Mn\n0.498001 0.418577 0.124038 Mn\n0.998001 0.081423 0.624038 Mn\n0.000860 0.072022 0.125380 Ge\n0.500860 0.927978 0.874620 Ge\n0.500860 0.427978 0.625380 Ge\n0.000860 0.572022 0.374620 Ge\n0.398649 0.602779 0.854339 N\n0.898649 0.397221 0.145661 N\n0.898649 0.897221 0.354339 N\n0.398649 0.102779 0.645661 N\n0.355490 0.560376 0.394485 N\n0.355490 0.060376 0.105515 N\n0.855490 0.939624 0.894485 N\n0.855490 0.439624 0.605515 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Ge",
"N"
],
"chemical_system": "Ge-Mn-N",
"density": 5.218234791545464,
"density_atomic": 0.08078836068210776,
"volume": 198.04833103320448,
"volume_molar": 7.45421829228146,
"formula_full": "Mn4 Ge4 N8",
"formula_reduced": "MnGeN2",
"formula_anonymous": "ABC2",
"energy": -125.41234043,
"energy_per_atom": -7.838271276875,
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"total_magnetization": 20.0040906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.677000Z",
"spacegroup": 33
}
]
}