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{
"id": "mp-1080860",
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"structure_string": "Ce16 Se32\n1.0\n-11.897071 11.897071 7.625605\n11.897071 -11.897071 7.625605\n11.897071 11.897071 -7.625605\nCe Se\n16 32\ndirect\n0.223624 0.084674 0.658417 Ce\n0.426257 0.565207 0.341583 Ce\n0.926257 0.584674 0.861050 Ce\n0.723624 0.065207 0.138950 Ce\n0.565207 0.223624 0.138950 Ce\n0.084674 0.426257 0.861050 Ce\n0.065207 0.926257 0.341583 Ce\n0.584674 0.723624 0.658417 Ce\n0.776376 0.915326 0.341583 Ce\n0.573743 0.434793 0.658417 Ce\n0.073743 0.415326 0.138950 Ce\n0.276376 0.934793 0.861050 Ce\n0.434793 0.776376 0.861050 Ce\n0.915326 0.573743 0.138950 Ce\n0.934793 0.073743 0.658417 Ce\n0.415326 0.276376 0.341583 Ce\n0.103959 0.103959 0.707917 Se\n0.396041 0.396041 0.292083 Se\n0.896041 0.603959 0.000000 Se\n0.603959 0.896041 0.000000 Se\n0.396041 0.103959 0.000000 Se\n0.103959 0.396041 0.000000 Se\n0.896041 0.896041 0.292083 Se\n0.603959 0.603959 0.707917 Se\n0.873442 0.035268 0.500000 Se\n0.535268 0.373442 0.500000 Se\n0.035268 0.535268 0.161826 Se\n0.373442 0.873442 0.838174 Se\n0.126558 0.964732 0.500000 Se\n0.464732 0.626558 0.500000 Se\n0.964732 0.464732 0.838174 Se\n0.626558 0.126558 0.161826 Se\n0.586965 0.720368 0.307333 Se\n0.413035 0.279632 0.692667 Se\n0.913035 0.220368 0.133403 Se\n0.086965 0.779632 0.866597 Se\n0.279632 0.586965 0.866597 Se\n0.720368 0.413035 0.133403 Se\n0.779632 0.913035 0.692667 Se\n0.220368 0.086965 0.307333 Se\n0.250000 0.514883 0.264883 Se\n0.250000 0.985117 0.735117 Se\n0.750000 0.014883 0.264883 Se\n0.750000 0.485117 0.735117 Se\n0.985117 0.250000 0.735117 Se\n0.514883 0.250000 0.264883 Se\n0.485117 0.750000 0.735117 Se\n0.014883 0.750000 0.264883 Se\n",
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{
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"structure_string": "Cs12 Bi44 Se72\n1.0\n0.000000 12.833056 -0.000000\n0.000000 0.000000 14.062122\n23.959668 0.000000 0.000000\nCs Bi Se\n12 44 72\ndirect\n0.250000 0.544612 0.629027 Cs\n0.585565 0.534923 0.631891 Cs\n0.914435 0.534923 0.631891 Cs\n0.250000 0.955388 0.129027 Cs\n0.585565 0.965077 0.131891 Cs\n0.914435 0.965077 0.131891 Cs\n0.085565 0.465077 0.368109 Cs\n0.414435 0.465077 0.368109 Cs\n0.750000 0.455388 0.370973 Cs\n0.085565 0.034923 0.868109 Cs\n0.414435 0.034923 0.868109 Cs\n0.750000 0.044612 0.870973 Cs\n0.085386 0.667179 0.827137 Bi\n0.414614 0.667179 0.827137 Bi\n0.750000 0.660042 0.829621 Bi\n0.085386 0.832821 0.327136 Bi\n0.414614 0.832821 0.327136 Bi\n0.750000 0.839958 0.329621 Bi\n0.250000 0.339958 0.170379 Bi\n0.585386 0.332821 0.172864 Bi\n0.914614 0.332821 0.172864 Bi\n0.250000 0.160042 0.670379 Bi\n0.585386 0.167179 0.672863 Bi\n0.914614 0.167179 0.672863 Bi\n0.080847 0.274069 0.529567 Bi\n0.419153 0.274069 0.529567 Bi\n0.750000 0.263901 0.525303 Bi\n0.080847 0.225931 0.029567 Bi\n0.419153 0.225931 0.029567 Bi\n0.750000 0.236099 0.025303 Bi\n0.250000 0.736099 0.474697 Bi\n0.580847 0.725931 0.470433 Bi\n0.919153 0.725931 0.470433 Bi\n0.250000 0.763901 0.974697 Bi\n0.580847 0.774069 0.970433 Bi\n0.919153 0.774069 0.970433 Bi\n0.091968 0.950441 0.577786 Bi\n0.408032 0.950441 0.577786 Bi\n0.750000 0.966881 0.576714 Bi\n0.091968 0.549559 0.077786 Bi\n0.408032 0.549559 0.077786 Bi\n0.750000 0.533119 0.076714 Bi\n0.250000 0.033119 0.423286 Bi\n0.591968 0.049559 0.422214 Bi\n0.908032 0.049559 0.422214 Bi\n0.250000 0.466881 0.923286 Bi\n0.591968 0.450441 0.922214 Bi\n0.908032 0.450441 0.922214 Bi\n0.569976 0.840164 0.711671 Bi\n0.930024 0.840164 0.711671 Bi\n0.569976 0.659836 0.211671 Bi\n0.930024 0.659836 0.211671 Bi\n0.069976 0.159836 0.288329 Bi\n0.430024 0.159836 0.288329 Bi\n0.069976 0.340164 0.788329 Bi\n0.430024 0.340164 0.788329 Bi\n0.250000 0.815123 0.596053 Se\n0.585042 0.820789 0.597399 Se\n0.914958 0.820789 0.597399 Se\n0.250000 0.684877 0.096053 Se\n0.585042 0.679211 0.097399 Se\n0.914958 0.679211 0.097399 Se\n0.085042 0.179211 0.402601 Se\n0.414958 0.179211 0.402601 Se\n0.750000 0.184877 0.403947 Se\n0.085042 0.320789 0.902601 Se\n0.414958 0.320789 0.902601 Se\n0.750000 0.315123 0.903947 Se\n0.083740 0.709541 0.713036 Se\n0.416260 0.709541 0.713036 Se\n0.750000 0.714946 0.714978 Se\n0.083740 0.790459 0.213036 Se\n0.416260 0.790459 0.213036 Se\n0.750000 0.785054 0.214978 Se\n0.250000 0.285054 0.285022 Se\n0.583740 0.290459 0.286964 Se\n0.916260 0.290459 0.286964 Se\n0.250000 0.214946 0.785022 Se\n0.583740 0.209541 0.786964 Se\n0.916260 0.209541 0.786964 Se\n0.250000 0.805318 0.856655 Se\n0.587986 0.805580 0.852211 Se\n0.912014 0.805580 0.852211 Se\n0.250000 0.694682 0.356655 Se\n0.587986 0.694420 0.352211 Se\n0.912014 0.694420 0.352211 Se\n0.087986 0.194420 0.147789 Se\n0.412014 0.194420 0.147789 Se\n0.750000 0.194682 0.143345 Se\n0.087986 0.305580 0.647789 Se\n0.412014 0.305580 0.647789 Se\n0.750000 0.305318 0.643345 Se\n0.250000 0.100198 0.547240 Se\n0.583641 0.104012 0.547574 Se\n0.916359 0.104012 0.547574 Se\n0.250000 0.399802 0.047240 Se\n0.583641 0.395988 0.047574 Se\n0.916359 0.395988 0.047574 Se\n0.083641 0.895988 0.452426 Se\n0.416359 0.895988 0.452426 Se\n0.750000 0.899802 0.452760 Se\n0.083641 0.604012 0.952426 Se\n0.416359 0.604012 0.952426 Se\n0.750000 0.600198 0.952760 Se\n0.080814 0.608825 0.498278 Se\n0.419186 0.608825 0.498278 Se\n0.750000 0.608171 0.497509 Se\n0.080814 0.891175 0.998278 Se\n0.419186 0.891175 0.998278 Se\n0.750000 0.891829 0.997509 Se\n0.250000 0.391829 0.502491 Se\n0.580814 0.391175 0.501722 Se\n0.919186 0.391175 0.501722 Se\n0.250000 0.108171 0.002491 Se\n0.580814 0.108825 0.001722 Se\n0.919186 0.108825 0.001722 Se\n0.078487 0.016607 0.691283 Se\n0.421513 0.016607 0.691283 Se\n0.750000 0.019914 0.692786 Se\n0.078487 0.483393 0.191283 Se\n0.421513 0.483393 0.191283 Se\n0.750000 0.480086 0.192786 Se\n0.250000 0.980086 0.307214 Se\n0.578487 0.983393 0.308717 Se\n0.921513 0.983393 0.308717 Se\n0.250000 0.519914 0.807214 Se\n0.578487 0.516607 0.808717 Se\n0.921513 0.516607 0.808717 Se\n",
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{
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"created_at": "2022-09-04T14:39:41.880222Z",
"structure_string": "In1 Sb2\n1.0\n15.710309 0.000000 0.000000\n0.000000 16.547481 0.000000\n0.000000 0.000000 16.636454\nIn Sb\n1 2\ndirect\n0.500000 0.000000 0.500000 In\n0.500000 0.837010 0.500000 Sb\n0.500000 0.162990 0.500000 Sb\n",
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{
"id": "mp-555791",
"created_at": "2022-09-04T14:48:15.036095Z",
"structure_string": "Si48 O96\n1.0\n-10.266919 10.266919 10.266919\n10.266919 -10.266919 10.266919\n10.266919 10.266919 -10.266919\nSi O\n48 96\ndirect\n0.652487 0.896189 0.401597 Si\n0.749110 0.347513 0.243702 Si\n0.243702 0.347513 0.749110 Si\n0.103811 0.347513 0.598403 Si\n0.756298 0.505409 0.103811 Si\n0.494591 0.243702 0.896189 Si\n0.505409 0.103811 0.756298 Si\n0.505409 0.401597 0.749110 Si\n0.401597 0.505409 0.749110 Si\n0.505409 0.756298 0.103811 Si\n0.749110 0.505409 0.401597 Si\n0.505409 0.749110 0.401597 Si\n0.598403 0.494591 0.250890 Si\n0.250890 0.494591 0.598403 Si\n0.347513 0.598403 0.103811 Si\n0.347513 0.749110 0.243702 Si\n0.103811 0.505409 0.756298 Si\n0.598403 0.103811 0.347513 Si\n0.896189 0.401597 0.652487 Si\n0.347513 0.103811 0.598403 Si\n0.896189 0.243702 0.494591 Si\n0.749110 0.243702 0.347513 Si\n0.896189 0.652487 0.401597 Si\n0.652487 0.250890 0.756298 Si\n0.243702 0.749110 0.347513 Si\n0.401597 0.749110 0.505409 Si\n0.401597 0.652487 0.896189 Si\n0.250890 0.652487 0.756298 Si\n0.347513 0.243702 0.749110 Si\n0.401597 0.896189 0.652487 Si\n0.243702 0.896189 0.494591 Si\n0.494591 0.896189 0.243702 Si\n0.896189 0.494591 0.243702 Si\n0.494591 0.598403 0.250890 Si\n0.756298 0.652487 0.250890 Si\n0.250890 0.598403 0.494591 Si\n0.749110 0.401597 0.505409 Si\n0.598403 0.250890 0.494591 Si\n0.250890 0.756298 0.652487 Si\n0.243702 0.494591 0.896189 Si\n0.494591 0.250890 0.598403 Si\n0.652487 0.401597 0.896189 Si\n0.756298 0.250890 0.652487 Si\n0.756298 0.103811 0.505409 Si\n0.598403 0.347513 0.103811 Si\n0.103811 0.598403 0.347513 Si\n0.652487 0.756298 0.250890 Si\n0.103811 0.756298 0.505409 Si\n0.514323 0.245677 0.514323 O\n0.835287 0.393214 0.228501 O\n0.755886 0.327795 0.428091 O\n0.349160 0.849160 0.698321 O\n0.428091 0.100296 0.672205 O\n0.571909 0.244114 0.672205 O\n0.327795 0.571909 0.899704 O\n0.164713 0.557927 0.393214 O\n0.500000 0.650840 0.349160 O\n0.244114 0.672205 0.571909 O\n0.349160 0.698321 0.849160 O\n0.500000 0.150840 0.849160 O\n0.268646 0.754323 0.268646 O\n0.835287 0.228501 0.393214 O\n0.000000 0.514323 0.268646 O\n0.731354 0.731354 0.245677 O\n0.571909 0.899704 0.327795 O\n0.442073 0.835287 0.606786 O\n0.500000 0.849160 0.150840 O\n0.327795 0.755886 0.428091 O\n0.731354 0.485677 0.000000 O\n0.349160 0.650840 0.500000 O\n0.393214 0.557927 0.164713 O\n0.228501 0.835287 0.393214 O\n0.899704 0.571909 0.327795 O\n0.268646 0.000000 0.514323 O\n0.835287 0.442073 0.606786 O\n0.428091 0.755886 0.327795 O\n0.849160 0.349160 0.698321 O\n0.849160 0.150840 0.500000 O\n0.244114 0.571909 0.672205 O\n0.485677 0.485677 0.754323 O\n0.849160 0.698321 0.349160 O\n0.100296 0.428091 0.672205 O\n0.349160 0.500000 0.650840 O\n0.268646 0.268646 0.754323 O\n0.650840 0.150840 0.301679 O\n0.835287 0.606786 0.442073 O\n0.428091 0.327795 0.755886 O\n0.754323 0.485677 0.485677 O\n0.000000 0.268646 0.514323 O\n0.606786 0.442073 0.835287 O\n0.606786 0.771499 0.164713 O\n0.672205 0.428091 0.100296 O\n0.771499 0.164713 0.606786 O\n0.500000 0.349160 0.650840 O\n0.268646 0.514323 0.000000 O\n0.100296 0.672205 0.428091 O\n0.514323 0.268646 0.000000 O\n0.485677 0.754323 0.485677 O\n0.698321 0.349160 0.849160 O\n0.606786 0.164713 0.771499 O\n0.771499 0.606786 0.164713 O\n0.150840 0.500000 0.849160 O\n0.557927 0.164713 0.393214 O\n0.485677 0.731354 0.000000 O\n0.393214 0.835287 0.228501 O\n0.650840 0.500000 0.349160 O\n0.571909 0.672205 0.244114 O\n0.150840 0.301679 0.650840 O\n0.442073 0.606786 0.835287 O\n0.301679 0.150840 0.650840 O\n0.514323 0.514323 0.245677 O\n0.301679 0.650840 0.150840 O\n0.571909 0.327795 0.899704 O\n0.327795 0.899704 0.571909 O\n0.164713 0.771499 0.606786 O\n0.164713 0.393214 0.557927 O\n0.731354 0.245677 0.731354 O\n0.849160 0.500000 0.150840 O\n0.606786 0.835287 0.442073 O\n0.393214 0.164713 0.557927 O\n0.731354 0.000000 0.485677 O\n0.557927 0.393214 0.164713 O\n0.672205 0.244114 0.571909 O\n0.755886 0.428091 0.327795 O\n0.428091 0.672205 0.100296 O\n0.698321 0.849160 0.349160 O\n0.327795 0.428091 0.755886 O\n0.650840 0.349160 0.500000 O\n0.000000 0.731354 0.485677 O\n0.245677 0.731354 0.731354 O\n0.164713 0.606786 0.771499 O\n0.754323 0.268646 0.268646 O\n0.000000 0.485677 0.731354 O\n0.393214 0.228501 0.835287 O\n0.899704 0.327795 0.571909 O\n0.672205 0.100296 0.428091 O\n0.650840 0.301679 0.150840 O\n0.228501 0.393214 0.835287 O\n0.150840 0.849160 0.500000 O\n0.245677 0.514323 0.514323 O\n0.485677 0.000000 0.731354 O\n0.150840 0.650840 0.301679 O\n0.514323 0.000000 0.268646 O\n0.672205 0.571909 0.244114 O\n",
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{
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{
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0.248181 Ga\n0.482183 0.751819 0.012150 Ga\n0.012150 0.482183 0.751819 Ga\n0.517817 0.251819 0.487850 Ga\n0.017817 0.248181 0.512150 Ga\n0.487850 0.517817 0.251819 Ga\n0.248181 0.512150 0.017817 Ga\n0.251819 0.487850 0.517817 Ga\n0.751819 0.012150 0.482183 Ga\n0.243635 0.233522 0.003288 Ga\n0.003288 0.243635 0.233522 Ga\n0.233522 0.003288 0.243635 Ga\n0.266478 0.996712 0.743635 Ga\n0.503288 0.256365 0.766478 Ga\n0.766478 0.503288 0.256365 Ga\n0.496712 0.756365 0.733522 Ga\n0.996712 0.743635 0.266478 Ga\n0.733522 0.496712 0.756365 Ga\n0.743635 0.266478 0.996712 Ga\n0.756365 0.733522 0.496712 Ga\n0.256365 0.766478 0.503288 Ga\n0.756365 0.766478 0.996712 Ga\n0.996712 0.756365 0.766478 Ga\n0.766478 0.996712 0.756365 Ga\n0.733522 0.003288 0.256365 Ga\n0.496712 0.743635 0.233522 Ga\n0.233522 0.496712 0.743635 Ga\n0.503288 0.243635 0.266478 Ga\n0.003288 0.256365 0.733522 Ga\n0.266478 0.503288 0.243635 Ga\n0.256365 0.733522 0.003288 Ga\n0.243635 0.266478 0.503288 Ga\n0.743635 0.233522 0.496712 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Sr\n0.376076 0.878839 0.382747 Sr\n0.382747 0.376076 0.878839 Sr\n0.623924 0.378839 0.117253 Sr\n0.123924 0.121161 0.882747 Sr\n0.117253 0.623924 0.378839 Sr\n0.121161 0.882747 0.123924 Sr\n0.378839 0.117253 0.623924 Sr\n0.878839 0.382747 0.376076 Sr\n",
"nsites": 264,
"nelements": 3,
"elements": [
"O",
"Ga",
"Sr"
],
"chemical_system": "Ga-O-Sr",
"density": 4.581512626860275,
"density_atomic": 0.06090591844716197,
"volume": 4334.554124309435,
"volume_molar": 9.88761176834468,
"formula_full": "Sr72 Ga48 O144",
"formula_reduced": "Sr3(GaO3)2",
"formula_anonymous": "A2B3C6",
"energy": -1723.40184463,
"energy_per_atom": -6.528037290265151,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1624.47384463,
"band_gap": 3.5,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.516000Z",
"spacegroup": 205
},
{
"id": "mp-1195791",
"created_at": "2022-09-04T14:41:18.999717Z",
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"updated_at": "2021-11-28T01:35:13.934000Z",
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},
{
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"created_at": "2022-09-04T14:45:20.913914Z",
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{
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"elements": [
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],
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"updated_at": "2021-11-28T01:37:51.498000Z",
"spacegroup": 198
},
{
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C\n0.687865 0.784984 0.400283 C\n",
"nsites": 392,
"nelements": 5,
"elements": [
"Cr",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-Cr-H-P",
"density": 0.8671499766571843,
"density_atomic": 0.0897381869078308,
"volume": 4368.262982654412,
"volume_molar": 6.710789428123037,
"formula_full": "Cr8 B48 P16 H272 C48",
"formula_reduced": "CrB6P2(H17C3)2",
"formula_anonymous": "AB2C6D6E34",
"energy": -1898.2797831,
"energy_per_atom": -4.8425504670918365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1898.2797831,
"band_gap": 0.7523,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.9999993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.005000Z",
"spacegroup": 61
},
{
"id": "mp-1201202",
"created_at": "2022-09-04T14:44:02.039370Z",
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"nelements": 2,
"elements": [
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"chemical_system": "As-Cd",
"density": 5.9224616118928255,
"density_atomic": 0.03661223591384722,
"volume": 4370.1237033569405,
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"formula_full": "Cd96 As64",
"formula_reduced": "Cd3As2",
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"updated_at": "2021-11-28T01:36:20.208000Z",
"spacegroup": 133
},
{
"id": "mp-600080",
"created_at": "2022-09-04T14:40:36.274182Z",
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"elements": [
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],
"chemical_system": "O-Si",
"density": 1.4590351241079755,
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"volume": 4376.473774077263,
"volume_molar": 13.72694848955298,
"formula_full": "Si64 O128",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1603.54755605,
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"updated_at": "2021-11-28T01:34:54.955000Z",
"spacegroup": 131
}
]
}