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{
"id": "mp-641509",
"created_at": "2022-09-04T14:46:19.545481Z",
"structure_string": "In9 Ni13\n1.0\n4.228983 5.263345 0.000000\n-4.228983 5.263345 0.000000\n0.000000 5.247176 7.412806\nIn Ni\n9 13\ndirect\n0.252026 0.831022 0.190109 In\n0.172193 0.172193 0.385719 In\n0.285180 0.285180 0.667750 In\n0.831022 0.252026 0.190109 In\n0.714820 0.714820 0.332250 In\n0.500000 0.500000 0.000000 In\n0.747974 0.168978 0.809891 In\n0.168978 0.747974 0.809891 In\n0.827807 0.827807 0.614281 In\n0.546034 0.064943 0.159182 Ni\n0.500000 0.000000 0.500000 Ni\n0.544696 0.544696 0.677096 Ni\n0.064943 0.546034 0.159182 Ni\n0.455304 0.455304 0.322904 Ni\n0.266414 0.733586 0.500000 Ni\n0.258637 0.258637 0.979521 Ni\n0.935057 0.453966 0.840818 Ni\n0.741363 0.741363 0.020479 Ni\n0.453966 0.935057 0.840818 Ni\n0.733586 0.266414 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n",
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"spacegroup": 12
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{
"id": "mp-1181288",
"created_at": "2022-09-04T14:46:19.547489Z",
"structure_string": "Na4 Mo4 As6 O32\n1.0\n7.757046 -0.145401 -1.622913\n-3.629219 10.670337 -2.641629\n0.026194 -0.347631 9.470703\nNa Mo As O\n4 4 6 32\ndirect\n0.829116 0.964909 0.216075 Na\n0.170884 0.035091 0.783925 Na\n0.281089 0.357328 0.470810 Na\n0.718911 0.642672 0.529190 Na\n0.565072 0.909112 0.850180 Mo\n0.434928 0.090888 0.149820 Mo\n0.740888 0.205410 0.939477 Mo\n0.259112 0.794590 0.060523 Mo\n0.101175 0.445294 0.187352 As\n0.898825 0.554706 0.812648 As\n0.802279 0.327514 0.370398 As\n0.197721 0.672486 0.629602 As\n0.481474 0.398589 0.153202 As\n0.518526 0.601411 0.846798 As\n0.628306 0.774468 0.899940 O\n0.371694 0.225532 0.100060 O\n0.533795 0.862276 0.655608 O\n0.466205 0.137724 0.344392 O\n0.795057 0.031541 0.941723 O\n0.204943 0.968459 0.058277 O\n0.490880 0.066482 0.900948 O\n0.509120 0.933518 0.099052 O\n0.734805 0.191165 0.753672 O\n0.265195 0.808835 0.246328 O\n0.004325 0.287477 0.045269 O\n0.995675 0.712523 0.954731 O\n0.712709 0.195195 0.190419 O\n0.287291 0.804805 0.809581 O\n0.685027 0.344025 0.004540 O\n0.314973 0.655975 0.995460 O\n0.324904 0.437395 0.272169 O\n0.675096 0.562605 0.727831 O\n0.021679 0.413070 0.348433 O\n0.978321 0.586930 0.651567 O\n0.663304 0.428006 0.326937 O\n0.336696 0.571994 0.673063 O\n0.810634 0.977725 0.492103 O\n0.189366 0.022275 0.507897 O\n0.719856 0.719444 0.187427 O\n0.280144 0.280556 0.812573 O\n0.090827 0.139171 0.371179 O\n0.909173 0.860829 0.628821 O\n0.162970 0.130038 0.511667 O\n0.837030 0.869962 0.488333 O\n0.368790 0.331884 0.735705 O\n0.631210 0.668116 0.264295 O\n",
"nsites": 46,
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"elements": [
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"As",
"O"
],
"chemical_system": "As-Mo-Na-O",
"density": 3.0986922877388285,
"density_atomic": 0.059725675397116554,
"volume": 770.1880254035736,
"volume_molar": 10.083001523145166,
"formula_full": "Na4 Mo4 As6 O32",
"formula_reduced": "Na2Mo2As3O16",
"formula_anonymous": "A2B2C3D16",
"energy": -284.54363606,
"energy_per_atom": -6.1857312186956515,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.379000Z",
"spacegroup": 2
},
{
"id": "mp-1519220",
"created_at": "2022-09-04T14:46:19.548918Z",
"structure_string": "Ba1 Ca1 Nd1 Fe1 O6\n1.0\n-0.000000 -4.072127 -4.072127\n4.072127 -0.000000 -4.072127\n4.072127 -4.072127 0.000000\nBa Ca Nd Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n-0.000000 -0.000000 -0.000000 Ca\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Fe\n0.729702 0.270298 0.270298 O\n0.270298 0.729702 0.729702 O\n0.729702 0.270298 0.729702 O\n0.270298 0.729702 0.270298 O\n0.729702 0.729702 0.270298 O\n0.270298 0.270298 0.729702 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Ca",
"Nd",
"Fe",
"O"
],
"chemical_system": "Ba-Ca-Fe-Nd-O",
"density": 5.8218968030159655,
"density_atomic": 0.07404676027981302,
"volume": 135.04979775227582,
"volume_molar": 8.132888916737366,
"formula_full": "Ba1 Ca1 Nd1 Fe1 O6",
"formula_reduced": "BaCaNdFeO6",
"formula_anonymous": "ABCDE6",
"energy": -72.25568947000001,
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"energy_uncorrected": -65.87768947,
"band_gap": 0.5867,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:25.667000Z",
"spacegroup": 216
},
{
"id": "mp-1233959",
"created_at": "2022-09-04T14:46:19.550317Z",
"structure_string": "Mg1 Fe10 O9 F11\n1.0\n4.902600 -0.239889 0.001804\n-0.239572 4.897955 -0.009668\n0.007043 -0.031763 15.300754\nMg Fe O F\n1 10 9 11\ndirect\n0.493490 0.996454 0.290346 Mg\n0.991345 0.990301 0.997178 Fe\n0.995380 0.997454 0.186181 Fe\n0.994933 0.990468 0.410118 Fe\n0.030855 0.017846 0.605262 Fe\n0.040296 0.012676 0.791343 Fe\n0.493472 0.496674 0.100818 Fe\n0.494060 0.483355 0.492512 Fe\n0.499766 0.496937 0.298277 Fe\n0.446891 0.529536 0.699912 Fe\n0.505209 0.468120 0.907326 Fe\n0.201698 0.807813 0.703794 O\n0.302214 0.280780 0.000950 O\n0.340241 0.251800 0.198828 O\n0.332136 0.240997 0.397191 O\n0.330402 0.322348 0.595899 O\n0.318383 0.319428 0.802975 O\n0.687140 0.699191 0.997672 O\n0.650092 0.742639 0.198342 O\n0.661991 0.742910 0.399931 O\n0.174827 0.765643 0.088992 F\n0.146162 0.772917 0.304668 F\n0.177922 0.767420 0.496536 F\n0.178535 0.812316 0.896940 F\n0.696505 0.720811 0.597155 F\n0.703779 0.711456 0.799735 F\n0.812493 0.222040 0.088257 F\n0.826161 0.231196 0.496864 F\n0.844864 0.212392 0.306041 F\n0.813898 0.190561 0.896956 F\n0.814862 0.205517 0.707167 F\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Mg-O",
"density": 4.239249669635464,
"density_atomic": 0.08457657486862864,
"volume": 366.5317500519709,
"volume_molar": 7.1203412639422785,
"formula_full": "Mg1 Fe10 O9 F11",
"formula_reduced": "MgFe10O9F11",
"formula_anonymous": "AB9C10D11",
"energy": -216.59157455,
"energy_per_atom": -6.986824985483871,
"energy_above_hull": null,
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"energy_uncorrected": -182.76657455,
"band_gap": 0.9951,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:28.534000Z",
"spacegroup": 1
},
{
"id": "mp-33234",
"created_at": "2022-09-04T14:46:19.555545Z",
"structure_string": "Rb2 O4\n1.0\n-2.781524 2.781524 5.557421\n2.781524 -2.781524 5.557421\n2.781524 2.781524 -5.557421\nRb O\n2 4\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750000 0.250000 0.500000 Rb\n0.726430 0.726430 0.000000 O\n0.273570 0.273570 0.000000 O\n0.023570 0.523570 0.500000 O\n0.476430 0.976430 0.500000 O\n",
"nsites": 6,
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"elements": [
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],
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"density": 2.2682691150745953,
"density_atomic": 0.03488609331655228,
"volume": 171.9883033493235,
"volume_molar": 17.26229619738676,
"formula_full": "Rb2 O4",
"formula_reduced": "RbO2",
"formula_anonymous": "AB2",
"energy": -21.37591523,
"energy_per_atom": -3.5626525383333334,
"energy_above_hull": null,
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"energy_uncorrected": -18.62791523,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:26.087000Z",
"spacegroup": 141
},
{
"id": "mp-1212618",
"created_at": "2022-09-04T14:46:19.593479Z",
"structure_string": "Ga1 Se2 N1 O8\n1.0\n-2.559573 -4.433311 0.000000\n-2.559573 4.433311 0.000000\n0.000000 0.000000 -9.132042\nGa Se N O\n1 2 1 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.666667 0.333333 0.798130 Se\n0.333333 0.666667 0.201870 Se\n0.000000 0.000000 0.500000 N\n0.934962 0.262725 0.860490 O\n0.327763 0.065038 0.860490 O\n0.672237 0.737275 0.139510 O\n0.737275 0.672237 0.860490 O\n0.262725 0.934962 0.139510 O\n0.065038 0.327763 0.139510 O\n0.666667 0.333333 0.617917 O\n0.333333 0.666667 0.382083 O\n",
"nsites": 12,
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"elements": [
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"N",
"O"
],
"chemical_system": "Ga-N-O-Se",
"density": 2.9616941084619146,
"density_atomic": 0.057901208912826366,
"volume": 207.24955877979502,
"volume_molar": 10.400716795165163,
"formula_full": "Ga1 Se2 N1 O8",
"formula_reduced": "GaSe2NO8",
"formula_anonymous": "ABC2D8",
"energy": -65.13103535,
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"updated_at": "2021-11-28T01:37:19.543000Z",
"spacegroup": 150
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{
"id": "mp-504845",
"created_at": "2022-09-04T14:46:19.559328Z",
"structure_string": "Na8 Li8 Mo8 H32 O48\n1.0\n8.426547 0.000000 0.000000\n0.000000 10.396638 0.000000\n0.000000 0.000000 13.414349\nNa Li Mo H O\n8 8 8 32 48\ndirect\n0.853850 0.006300 0.410210 Na\n0.353850 0.493700 0.589790 Na\n0.146150 0.506300 0.089790 Na\n0.646150 0.993700 0.910210 Na\n0.146150 0.993700 0.589790 Na\n0.646150 0.506300 0.410210 Na\n0.853850 0.493700 0.910210 Na\n0.353850 0.006300 0.089790 Na\n0.766962 0.443684 0.135125 Li\n0.266962 0.056316 0.864875 Li\n0.233038 0.943684 0.364875 Li\n0.733038 0.556316 0.635125 Li\n0.233038 0.556316 0.864875 Li\n0.733038 0.943684 0.135125 Li\n0.766962 0.056316 0.635125 Li\n0.266962 0.443684 0.364875 Li\n0.489877 0.189633 0.472444 Mo\n0.989877 0.310367 0.527556 Mo\n0.510123 0.689633 0.027556 Mo\n0.010123 0.810367 0.972444 Mo\n0.510123 0.810367 0.527556 Mo\n0.010123 0.689633 0.472444 Mo\n0.489877 0.310367 0.972444 Mo\n0.989877 0.189633 0.027556 Mo\n0.921833 0.605141 0.258832 H\n0.421833 0.894859 0.741168 H\n0.078167 0.105141 0.241168 H\n0.578167 0.394859 0.758832 H\n0.078167 0.394859 0.741168 H\n0.578167 0.105141 0.258832 H\n0.921833 0.894859 0.758832 H\n0.421833 0.605141 0.241168 H\n0.919090 0.672162 0.154065 H\n0.419090 0.827838 0.845935 H\n0.080910 0.172162 0.345935 H\n0.580910 0.327838 0.654065 H\n0.080910 0.327838 0.845935 H\n0.580910 0.172162 0.154065 H\n0.919090 0.827838 0.654065 H\n0.419090 0.672162 0.345935 H\n0.728954 0.287452 0.305926 H\n0.228954 0.212548 0.694074 H\n0.271046 0.787452 0.194074 H\n0.771046 0.712548 0.805926 H\n0.271046 0.712548 0.694074 H\n0.771046 0.787452 0.305926 H\n0.728954 0.212548 0.805926 H\n0.228954 0.287452 0.194074 H\n0.877543 0.375237 0.313601 H\n0.377543 0.124763 0.686399 H\n0.122457 0.875237 0.186399 H\n0.622457 0.624763 0.813601 H\n0.122457 0.624763 0.686399 H\n0.622457 0.875237 0.313601 H\n0.877543 0.124763 0.813601 H\n0.377543 0.375237 0.186399 H\n0.634119 0.149718 0.377387 O\n0.134119 0.350282 0.622613 O\n0.365881 0.649718 0.122613 O\n0.865881 0.850282 0.877387 O\n0.365881 0.850282 0.622613 O\n0.865881 0.649718 0.377387 O\n0.634119 0.350282 0.877387 O\n0.134119 0.149718 0.122613 O\n0.432514 0.354939 0.453718 O\n0.932514 0.145061 0.546282 O\n0.567486 0.854939 0.046282 O\n0.067486 0.645061 0.953718 O\n0.567486 0.645061 0.546282 O\n0.067486 0.854939 0.453718 O\n0.432514 0.145061 0.953718 O\n0.932514 0.354939 0.046282 O\n0.569021 0.174069 0.597072 O\n0.069021 0.325931 0.402928 O\n0.430979 0.674069 0.902928 O\n0.930979 0.825931 0.097072 O\n0.430979 0.825931 0.402928 O\n0.930979 0.674069 0.597072 O\n0.569021 0.325931 0.097072 O\n0.069021 0.174069 0.902928 O\n0.321626 0.086215 0.462018 O\n0.821626 0.413785 0.537982 O\n0.678374 0.586215 0.037982 O\n0.178374 0.913785 0.962018 O\n0.678374 0.913785 0.537982 O\n0.178374 0.586215 0.462018 O\n0.321626 0.413785 0.962018 O\n0.821626 0.086215 0.037982 O\n0.566412 0.413171 0.686402 O\n0.066412 0.086829 0.313598 O\n0.433588 0.913171 0.813598 O\n0.933588 0.586829 0.186402 O\n0.433588 0.586829 0.313598 O\n0.933588 0.913171 0.686402 O\n0.566412 0.086829 0.186402 O\n0.066412 0.413171 0.813598 O\n0.770377 0.372574 0.284858 O\n0.270377 0.127426 0.715142 O\n0.229623 0.872574 0.215142 O\n0.729623 0.627426 0.784858 O\n0.229623 0.627426 0.715142 O\n0.729623 0.872574 0.284858 O\n0.770377 0.127426 0.784858 O\n0.270377 0.372574 0.215142 O\n",
"nsites": 104,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-Li-Mo-Na-O",
"density": 2.5535307128188003,
"density_atomic": 0.08849549608082062,
"volume": 1175.2010509667014,
"volume_molar": 6.805025144443662,
"formula_full": "Na8 Li8 Mo8 H32 O48",
"formula_reduced": "NaLiMo(H2O3)2",
"formula_anonymous": "ABCD4E6",
"energy": -643.1144080199999,
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"updated_at": "2021-11-28T01:37:22.145000Z",
"spacegroup": 61
},
{
"id": "mp-1206728",
"created_at": "2022-09-04T14:46:19.563121Z",
"structure_string": "Tb1 Hg2\n1.0\n2.485180 -4.304458 0.000000\n2.485180 4.304458 0.000000\n0.000000 0.000000 3.467525\nTb Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.514821 Hg\n0.666667 0.333333 0.485179 Hg\n",
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"formula_full": "Tb1 Hg2",
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{
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