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{
"id": "mp-1218634",
"created_at": "2022-09-04T14:40:53.246616Z",
"structure_string": "Sr4 La1 Cr1 Fe4 O15\n1.0\n2.764873 8.273419 0.000000\n-2.764873 8.273419 0.000000\n0.000000 1.821567 6.529707\nSr La Cr Fe O\n4 1 1 4 15\ndirect\n0.599639 0.599639 0.101162 Sr\n0.999960 0.999960 0.500662 Sr\n0.400152 0.400152 0.899100 Sr\n0.199871 0.199871 0.699078 Sr\n0.799041 0.799041 0.299412 La\n0.198927 0.198927 0.199204 Cr\n0.599457 0.599457 0.600481 Fe\n0.000428 0.000428 0.999026 Fe\n0.400381 0.400381 0.399594 Fe\n0.799454 0.799454 0.800822 Fe\n0.298045 0.298045 0.298494 O\n0.500265 0.500265 0.498687 O\n0.898053 0.898053 0.905489 O\n0.702593 0.702593 0.693004 O\n0.101703 0.101703 0.104879 O\n0.095836 0.602846 0.592338 O\n0.299679 0.800122 0.801464 O\n0.701360 0.192146 0.201947 O\n0.502593 0.999641 0.006846 O\n0.900789 0.407021 0.397857 O\n0.602846 0.095836 0.592338 O\n0.800122 0.299679 0.801464 O\n0.192146 0.701360 0.201947 O\n0.999641 0.502593 0.006846 O\n0.407021 0.900789 0.397857 O\n",
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{
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"created_at": "2022-09-04T14:40:26.504994Z",
"structure_string": "Na6 Cu2 Si2 C2 O14\n1.0\n6.545884 0.000000 0.000000\n0.000000 5.153253 0.000000\n0.000000 0.160752 9.099185\nNa Cu Si C O\n6 2 2 2 14\ndirect\n0.750000 0.235343 0.910101 Na\n0.991095 0.747833 0.733004 Na\n0.508905 0.747833 0.733004 Na\n0.491095 0.252167 0.266996 Na\n0.008905 0.252167 0.266996 Na\n0.250000 0.764657 0.089899 Na\n0.250000 0.210643 0.650889 Cu\n0.750000 0.789357 0.349111 Cu\n0.750000 0.292891 0.576441 Si\n0.250000 0.707109 0.423559 Si\n0.250000 0.271778 0.940233 C\n0.750000 0.728222 0.059767 C\n0.750000 0.715260 0.918632 O\n0.250000 0.047697 0.877031 O\n0.250000 0.480105 0.858518 O\n0.945603 0.220098 0.684690 O\n0.554397 0.220098 0.684690 O\n0.750000 0.609748 0.541723 O\n0.250000 0.850557 0.582002 O\n0.750000 0.149443 0.417998 O\n0.250000 0.390252 0.458277 O\n0.445603 0.779902 0.315310 O\n0.054397 0.779902 0.315310 O\n0.750000 0.519895 0.141482 O\n0.750000 0.952303 0.122969 O\n0.250000 0.284740 0.081368 O\n",
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"density": 3.0794480058180693,
"density_atomic": 0.08470734764921613,
"volume": 306.9391348158993,
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"formula_full": "Na6 Cu2 Si2 C2 O14",
"formula_reduced": "Na3CuSiCO7",
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"updated_at": "2021-11-28T01:34:58.226000Z",
"spacegroup": 11
},
{
"id": "mp-1292063",
"created_at": "2022-09-04T14:41:01.847618Z",
"structure_string": "Sr8 Ti4 Fe4 O24\n1.0\n3.922341 0.000001 0.000002\n0.000005 7.875473 7.904428\n0.000002 -7.875475 7.904431\nSr Ti Fe O\n8 4 4 24\ndirect\n0.500000 0.502984 0.753265 Sr\n0.500000 0.254479 0.001299 Sr\n0.500001 0.751349 0.504409 Sr\n0.500000 0.003036 0.252906 Sr\n0.500001 0.746736 0.997016 Sr\n0.499998 0.498700 0.245523 Sr\n0.500000 0.995590 0.748652 Sr\n0.500000 0.247095 0.496963 Sr\n0.999998 0.248428 0.748323 Ti\n0.000000 0.001458 0.001633 Ti\n0.000001 0.498363 0.498541 Ti\n0.000002 0.751677 0.251571 Ti\n0.999997 0.749935 0.750071 Fe\n0.000000 0.000867 0.499134 Fe\n0.000000 0.500024 0.999978 Fe\n0.000000 0.249134 0.250865 Fe\n0.999999 0.377252 0.883348 O\n0.000000 0.117071 0.123029 O\n0.999997 0.633387 0.627256 O\n0.000003 0.873026 0.367015 O\n0.000001 0.616655 0.122746 O\n0.000001 0.376971 0.382930 O\n0.999999 0.872744 0.866613 O\n0.999999 0.132988 0.626974 O\n0.999998 0.381632 0.631639 O\n0.999999 0.124980 0.874952 O\n0.999999 0.625048 0.375022 O\n0.000000 0.868358 0.118366 O\n0.500002 0.255331 0.755418 O\n0.499998 0.994618 0.994550 O\n0.499999 0.505450 0.505380 O\n0.500004 0.744582 0.244668 O\n0.999995 0.624946 0.875053 O\n0.000000 0.371823 0.128178 O\n0.000001 0.878260 0.621737 O\n0.000001 0.124981 0.375018 O\n0.500002 0.498112 0.001887 O\n0.499999 0.249418 0.250581 O\n0.500002 0.751911 0.748089 O\n0.500003 0.000597 0.499401 O\n",
"nsites": 40,
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"elements": [
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"density": 5.099857225199516,
"density_atomic": 0.08191009236649077,
"volume": 488.34031124061954,
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"formula_full": "Sr8 Ti4 Fe4 O24",
"formula_reduced": "Sr2TiFeO6",
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"spacegroup": 65
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{
"id": "mp-569496",
"created_at": "2022-09-04T14:40:57.487146Z",
"structure_string": "Ce1 Si2 Au4\n1.0\n2.186433 -6.949980 0.000000\n2.186433 6.949980 0.000000\n0.000000 0.000000 4.370050\nCe Si Au\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.584486 0.415514 0.500000 Si\n0.415514 0.584486 0.500000 Si\n0.173823 0.826177 0.500000 Au\n0.325958 0.674042 0.000000 Au\n0.826177 0.173823 0.500000 Au\n0.674042 0.325958 0.000000 Au\n",
"nsites": 7,
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"elements": [
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"density": 12.304832603831965,
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"volume": 132.81163709707374,
"volume_molar": 11.425862473780226,
"formula_full": "Ce1 Si2 Au4",
"formula_reduced": "Ce(SiAu2)2",
"formula_anonymous": "AB2C4",
"energy": -33.1145606,
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"updated_at": "2021-11-28T01:34:58.225000Z",
"spacegroup": 65
},
{
"id": "mp-1206364",
"created_at": "2022-09-04T14:40:14.533655Z",
"structure_string": "Mn2 Ni1 Sb1\n1.0\n0.000000 3.020255 3.020255\n3.020255 0.000000 3.020255\n3.020255 3.020255 0.000000\nMn Ni Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ni\n0.750000 0.750000 0.750000 Sb\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.749423073354924,
"density_atomic": 0.07259373801089758,
"volume": 55.101171390286176,
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"formula_full": "Mn2 Ni1 Sb1",
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},
{
"id": "mp-1208761",
"created_at": "2022-09-04T14:40:27.484522Z",
"structure_string": "Sr4 Sm2 Ta2 O12\n1.0\n6.024444 0.000000 0.000000\n0.000000 5.884196 0.000000\n0.000000 5.850714 8.404742\nSr Sm Ta O\n4 2 2 12\ndirect\n0.457392 0.242008 0.747376 Sr\n0.542608 0.757992 0.252624 Sr\n0.957392 0.757992 0.752624 Sr\n0.042608 0.242008 0.247376 Sr\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.032477 0.319486 0.769281 O\n0.967523 0.680514 0.230719 O\n0.532477 0.680514 0.730719 O\n0.467523 0.319486 0.269281 O\n0.726693 0.864819 0.947615 O\n0.273307 0.135181 0.052385 O\n0.226693 0.135181 0.552385 O\n0.773307 0.864819 0.447615 O\n0.189627 0.767857 0.956911 O\n0.810373 0.232143 0.043089 O\n0.689627 0.232143 0.543089 O\n0.310373 0.767857 0.456911 O\n",
"nsites": 20,
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"elements": [
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"volume": 297.93977721304066,
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"formula_full": "Sr4 Sm2 Ta2 O12",
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"spacegroup": 14
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{
"id": "mp-1221102",
"created_at": "2022-09-04T14:40:12.539983Z",
"structure_string": "Na1 Bi1 Te2\n1.0\n7.738561 -2.255219 0.000000\n7.738561 2.255219 0.000000\n7.081331 0.000000 3.850466\nNa Bi Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Bi\n0.254226 0.254226 0.254226 Te\n0.745774 0.745774 0.745774 Te\n",
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{
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"structure_string": "Sr4 Si10 N16\n1.0\n5.748933 0.000000 0.000000\n0.000000 6.881027 0.000000\n0.000000 0.000000 9.404820\nSr Si N\n4 10 16\ndirect\n0.500000 0.115883 0.868275 Sr\n0.000000 0.884117 0.368275 Sr\n0.500000 0.126543 0.499773 Sr\n0.000000 0.873457 0.999773 Sr\n0.500000 0.598207 0.401891 Si\n0.000000 0.401793 0.901891 Si\n0.500000 0.580208 0.961125 Si\n0.000000 0.419792 0.461125 Si\n0.500000 0.945109 0.177535 Si\n0.000000 0.054891 0.677535 Si\n0.751744 0.332310 0.182897 Si\n0.748256 0.667690 0.682897 Si\n0.248256 0.332310 0.182897 Si\n0.251744 0.667690 0.682897 Si\n0.500000 0.574982 0.771802 N\n0.000000 0.425018 0.271802 N\n0.500000 0.825774 0.338419 N\n0.000000 0.174226 0.838419 N\n0.500000 0.413675 0.273272 N\n0.000000 0.586325 0.773272 N\n0.749412 0.556162 0.510979 N\n0.750588 0.443838 0.010979 N\n0.250588 0.556162 0.510979 N\n0.249412 0.443838 0.010979 N\n0.747806 0.086476 0.171789 N\n0.752194 0.913524 0.671789 N\n0.252194 0.086476 0.171789 N\n0.247806 0.913524 0.671789 N\n0.000000 0.190290 0.521928 N\n0.500000 0.809710 0.021928 N\n",
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],
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"volume": 372.0411662999914,
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"formula_full": "Sr4 Si10 N16",
"formula_reduced": "Sr2Si5N8",
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"spacegroup": 31
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{
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"created_at": "2022-09-04T14:41:01.482132Z",
"structure_string": "Sr5 Al9\n1.0\n12.030798 -2.933102 0.000000\n12.030798 2.933102 0.000000\n11.315710 0.000000 5.029704\nSr Al\n5 9\ndirect\n0.500000 0.500000 0.500000 Sr\n0.216803 0.216803 0.216803 Sr\n0.783197 0.783197 0.783197 Sr\n0.316858 0.316858 0.316858 Sr\n0.683142 0.683142 0.683142 Sr\n0.000000 0.000000 0.000000 Al\n0.124279 0.124279 0.124279 Al\n0.875721 0.875721 0.875721 Al\n0.724578 0.236379 0.236379 Al\n0.236379 0.236379 0.724578 Al\n0.236379 0.724578 0.236379 Al\n0.763621 0.275422 0.763621 Al\n0.275422 0.763621 0.763621 Al\n0.763621 0.763621 0.275422 Al\n",
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{
"id": "mp-1245986",
"created_at": "2022-09-04T14:40:38.467939Z",
"structure_string": "Ba8 Ti2 N8\n1.0\n6.813531 0.136524 -0.129005\n2.666158 6.374396 -0.129752\n1.745053 2.636455 9.158658\nBa Ti N\n8 2 8\ndirect\n0.778752 0.575650 0.152821 Ba\n0.221248 0.424350 0.847179 Ba\n0.738223 0.225576 0.964235 Ba\n0.261777 0.774424 0.035765 Ba\n0.715645 0.503199 0.562928 Ba\n0.284355 0.496801 0.437072 Ba\n0.216806 0.968303 0.619620 Ba\n0.783194 0.031697 0.380380 Ba\n0.734780 0.839938 0.755198 Ti\n0.265220 0.160062 0.244802 Ti\n0.956180 0.691398 0.622424 N\n0.043820 0.308602 0.377576 N\n0.908627 0.813578 0.910816 N\n0.091373 0.186422 0.089184 N\n0.548386 0.670630 0.817004 N\n0.451614 0.329370 0.182996 N\n0.430688 0.860046 0.359600 N\n0.569312 0.139954 0.640400 N\n",
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{
"id": "mp-758866",
"created_at": "2022-09-04T14:40:27.265525Z",
"structure_string": "Na4 Li8 Ni4 C8 S2 O32\n1.0\n0.000000 6.881215 6.920033\n6.595784 0.000000 6.920033\n6.595784 6.881215 0.000000\nNa Li Ni C S O\n4 8 4 8 2 32\ndirect\n0.525842 0.525842 0.974158 Na\n0.275842 0.275842 0.724158 Na\n0.974158 0.974158 0.525842 Na\n0.724158 0.724158 0.275842 Na\n0.453461 0.810852 0.136475 Li\n0.650789 0.113525 0.439148 Li\n0.136475 0.599211 0.453461 Li\n0.439148 0.796539 0.650789 Li\n0.810852 0.453461 0.599211 Li\n0.113525 0.650789 0.796539 Li\n0.599211 0.136475 0.810852 Li\n0.796539 0.439148 0.113525 Li\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.284191 0.898854 0.904491 C\n0.337536 0.345509 0.351146 C\n0.898854 0.284191 0.912464 C\n0.904491 0.912464 0.284191 C\n0.345509 0.337536 0.965809 C\n0.351146 0.965809 0.337536 C\n0.912464 0.904491 0.898854 C\n0.965809 0.351146 0.345509 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.282067 0.920015 0.029194 O\n0.481277 0.220806 0.329985 O\n0.314382 0.487733 0.231265 O\n0.283380 0.018735 0.762267 O\n0.296901 0.752046 0.915190 O\n0.560726 0.565895 0.564264 O\n0.487733 0.314382 0.966620 O\n0.214137 0.334810 0.497954 O\n0.940885 0.685736 0.684105 O\n0.018735 0.283380 0.935618 O\n0.915190 0.035863 0.296901 O\n0.497954 0.953099 0.214137 O\n0.029194 0.768723 0.282067 O\n0.329985 0.967933 0.481277 O\n0.565895 0.560726 0.309115 O\n0.564264 0.309115 0.560726 O\n0.685736 0.940885 0.689274 O\n0.684105 0.689274 0.940885 O\n0.920015 0.282067 0.768723 O\n0.220806 0.481277 0.967933 O\n0.752046 0.296901 0.035863 O\n0.334810 0.214137 0.953099 O\n0.231265 0.966620 0.314382 O\n0.309115 0.564264 0.565895 O\n0.035863 0.915190 0.752046 O\n0.762267 0.935618 0.283380 O\n0.689274 0.684105 0.685736 O\n0.953099 0.497954 0.334810 O\n0.966620 0.231265 0.487733 O\n0.935618 0.762267 0.018735 O\n0.768723 0.029194 0.920015 O\n0.967933 0.329985 0.220806 O\n",
"nsites": 58,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ni",
"C",
"S",
"O"
],
"chemical_system": "C-Li-Na-Ni-O-S",
"density": 2.7874577284119737,
"density_atomic": 0.09233328354838029,
"volume": 628.159183460745,
"volume_molar": 6.522177624978053,
"formula_full": "Na4 Li8 Ni4 C8 S2 O32",
"formula_reduced": "Na2Li4Ni2C4SO16",
"formula_anonymous": "AB2C2D4E4F16",
"energy": -398.97220548,
"energy_per_atom": -6.878831128965517,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.82420548,
"band_gap": 2.9563,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.219000Z",
"spacegroup": 70
},
{
"id": "mp-11883",
"created_at": "2022-09-04T14:40:54.366156Z",
"structure_string": "Mg4 Ir8\n1.0\n2.606239 -4.514138 0.000000\n2.606239 4.514138 0.000000\n0.000000 0.000000 8.453040\nMg Ir\n4 8\ndirect\n0.333333 0.666667 0.069374 Mg\n0.666667 0.333333 0.569374 Mg\n0.666667 0.333333 0.930626 Mg\n0.333333 0.666667 0.430626 Mg\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.828138 0.656276 0.250000 Ir\n0.171862 0.828138 0.750000 Ir\n0.656276 0.828138 0.750000 Ir\n0.343724 0.171862 0.250000 Ir\n0.828138 0.171862 0.250000 Ir\n0.171862 0.343724 0.750000 Ir\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Ir"
],
"chemical_system": "Ir-Mg",
"density": 13.649702196175793,
"density_atomic": 0.06033221296660592,
"volume": 198.89872109683824,
"volume_molar": 9.981634128576177,
"formula_full": "Mg4 Ir8",
"formula_reduced": "MgIr2",
"formula_anonymous": "AB2",
"energy": -80.74682186,
"energy_per_atom": -6.728901821666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.74682186,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025532,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.218000Z",
"spacegroup": 194
}
]
}