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{
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"results": [
{
"id": "mp-30194",
"created_at": "2022-09-04T14:39:05.955745Z",
"structure_string": "Rb12 Co4 O8\n1.0\n6.288746 0.000000 0.000000\n0.000000 7.825803 0.000000\n0.000000 0.000000 12.438482\nRb Co O\n12 4 8\ndirect\n0.776613 0.750000 0.899483 Rb\n0.276613 0.250000 0.600517 Rb\n0.223387 0.250000 0.100517 Rb\n0.723387 0.750000 0.399483 Rb\n0.318301 0.500871 0.862364 Rb\n0.818301 0.499129 0.637636 Rb\n0.681699 0.000871 0.137636 Rb\n0.181699 0.999129 0.362364 Rb\n0.681699 0.499129 0.137636 Rb\n0.181699 0.500871 0.362364 Rb\n0.318301 0.999129 0.862364 Rb\n0.818301 0.000871 0.637636 Rb\n0.306248 0.750000 0.618910 Co\n0.193752 0.750000 0.118910 Co\n0.806248 0.250000 0.881090 Co\n0.693752 0.250000 0.381090 Co\n0.587450 0.250000 0.970725 O\n0.087450 0.750000 0.529275 O\n0.412550 0.750000 0.029275 O\n0.912550 0.250000 0.470725 O\n0.015930 0.250000 0.785725 O\n0.484070 0.250000 0.285725 O\n0.515930 0.750000 0.714275 O\n0.984070 0.750000 0.214275 O\n",
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{
"id": "mp-1194753",
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"structure_string": "Ag4 B12 O20\n1.0\n3.936234 0.000000 0.000000\n0.000000 8.396854 0.000000\n0.000000 0.000000 10.392312\nAg B O\n4 12 20\ndirect\n0.741746 0.408025 0.579547 Ag\n0.241746 0.591975 0.420453 Ag\n0.241746 0.908025 0.920453 Ag\n0.741746 0.091975 0.079547 Ag\n0.091498 0.247198 0.337565 B\n0.591498 0.752802 0.662435 B\n0.591498 0.747198 0.162435 B\n0.091498 0.252802 0.837565 B\n0.279711 0.960912 0.312700 B\n0.779711 0.039088 0.687300 B\n0.779711 0.460912 0.187300 B\n0.279711 0.539088 0.812700 B\n0.822148 0.899037 0.471059 B\n0.322148 0.100963 0.528941 B\n0.322148 0.399037 0.028941 B\n0.822148 0.600963 0.971059 B\n0.186932 0.245159 0.466521 O\n0.686932 0.754841 0.533479 O\n0.686932 0.745159 0.033479 O\n0.186932 0.254841 0.966521 O\n0.957552 0.390150 0.296206 O\n0.457552 0.609850 0.703794 O\n0.457552 0.890150 0.203794 O\n0.957552 0.109850 0.796206 O\n0.131803 0.112791 0.264848 O\n0.631803 0.887209 0.735152 O\n0.631803 0.612791 0.235152 O\n0.131803 0.387209 0.764848 O\n0.028158 0.855321 0.365435 O\n0.528158 0.144679 0.634565 O\n0.528158 0.355321 0.134565 O\n0.028158 0.644679 0.865435 O\n0.521151 0.007026 0.427422 O\n0.021151 0.992974 0.572578 O\n0.021151 0.507026 0.072578 O\n0.521151 0.492974 0.927422 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"B",
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],
"chemical_system": "Ag-B-O",
"density": 4.260007369645217,
"density_atomic": 0.10480760907150309,
"volume": 343.48651132228053,
"volume_molar": 5.745900334289186,
"formula_full": "Ag4 B12 O20",
"formula_reduced": "AgB3O5",
"formula_anonymous": "AB3C5",
"energy": -276.9181991,
"energy_per_atom": -7.692172197222222,
"energy_above_hull": null,
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"energy_uncorrected": -263.1781991,
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"updated_at": "2021-11-28T01:34:44.516000Z",
"spacegroup": 33
},
{
"id": "mp-684668",
"created_at": "2022-09-04T14:39:06.814494Z",
"structure_string": "Ca2 C4\n1.0\n3.897343 0.000000 0.000000\n0.000000 4.407233 0.000000\n0.000000 0.000000 5.904349\nCa C\n2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.886657 0.564468 C\n0.500000 0.613343 0.064468 C\n0.500000 0.386657 0.935532 C\n0.000000 0.113343 0.435532 C\n",
"nsites": 6,
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"elements": [
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],
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"density": 2.09906746289914,
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"volume": 101.41604281608974,
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"formula_full": "Ca2 C4",
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"updated_at": "2021-11-28T01:34:24.678000Z",
"spacegroup": 58
},
{
"id": "mp-755329",
"created_at": "2022-09-04T14:39:06.134729Z",
"structure_string": "Li12 Fe4 O8 F8\n1.0\n5.114130 0.000000 0.056360\n-1.699877 5.936895 4.818304\n-1.699876 -5.936894 4.818304\nLi Fe O F\n12 4 8 8\ndirect\n0.249998 0.308516 0.191485 Li\n0.250004 0.808515 0.691484 Li\n0.749997 0.691485 0.808516 Li\n0.750003 0.191484 0.308516 Li\n0.250001 0.569940 0.930059 Li\n0.250000 0.069941 0.430060 Li\n0.750001 0.430058 0.069940 Li\n0.750000 0.930059 0.569942 Li\n0.250000 0.186636 0.813363 Li\n0.250000 0.686634 0.313365 Li\n0.750000 0.313364 0.686635 Li\n0.750000 0.813366 0.186634 Li\n0.250001 0.951358 0.048642 Fe\n0.749998 0.548642 0.451361 Fe\n0.249994 0.451356 0.548644 Fe\n0.749998 0.048648 0.951353 Fe\n0.007100 0.554660 0.677769 O\n0.007093 0.054665 0.177765 O\n0.492908 0.822234 0.945334 O\n0.492899 0.322232 0.445340 O\n0.507101 0.177769 0.054660 O\n0.507093 0.677767 0.554666 O\n0.992906 0.445335 0.322233 O\n0.992900 0.945340 0.822231 O\n0.009073 0.688193 0.064690 F\n0.009083 0.188201 0.564692 F\n0.509073 0.564690 0.188194 F\n0.509083 0.064692 0.688202 F\n0.490918 0.435308 0.811798 F\n0.490928 0.935309 0.311807 F\n0.990918 0.311798 0.935307 F\n0.990928 0.811806 0.435310 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.3165833241423033,
"density_atomic": 0.10894553661899248,
"volume": 293.7247453460286,
"volume_molar": 5.527661753652935,
"formula_full": "Li12 Fe4 O8 F8",
"formula_reduced": "Li3Fe(OF)2",
"formula_anonymous": "AB2C2D3",
"energy": -191.33041709,
"energy_per_atom": -5.9790755340625,
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"updated_at": "2021-11-28T01:34:41.809000Z",
"spacegroup": 13
},
{
"id": "mp-1233743",
"created_at": "2022-09-04T14:39:06.565768Z",
"structure_string": "Mg1 Hg8 N4 O16\n1.0\n5.493889 0.102258 -0.906710\n0.015947 6.890158 -0.593197\n0.203143 -1.212744 13.900770\nMg Hg N O\n1 8 4 16\ndirect\n0.616535 0.255827 0.941541 Mg\n0.448994 0.792850 0.272156 Hg\n0.461334 0.277634 0.264557 Hg\n0.534897 0.289272 0.708833 Hg\n0.538272 0.804004 0.734550 Hg\n0.817582 0.532776 0.542397 Hg\n0.289436 0.896079 0.961175 Hg\n0.145738 0.553265 0.431369 Hg\n0.836669 0.953843 0.062763 Hg\n0.998631 0.035805 0.622801 N\n0.099481 0.416734 0.886493 N\n0.881119 0.464505 0.137126 N\n0.992477 0.035412 0.379203 N\n0.170848 0.513673 0.828987 O\n0.015816 0.217303 0.659749 O\n0.919580 0.395468 0.215814 O\n0.985072 0.861386 0.329083 O\n0.467892 0.001231 0.184896 O\n0.452783 0.557723 0.350742 O\n0.544284 0.090635 0.807890 O\n0.535176 0.535349 0.639274 O\n0.677827 0.417141 0.078584 O\n0.192205 0.126991 0.398451 O\n0.792004 0.953505 0.608963 O\n0.248542 0.331286 0.944917 O\n0.025896 0.576379 0.114387 O\n0.801844 0.111944 0.408662 O\n0.872153 0.405404 0.889760 O\n0.184531 0.939169 0.600083 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Mg",
"Hg",
"N",
"O"
],
"chemical_system": "Hg-Mg-N-O",
"density": 6.1570240317051566,
"density_atomic": 0.05539681190027171,
"volume": 523.495829547147,
"volume_molar": 10.87091576829616,
"formula_full": "Mg1 Hg8 N4 O16",
"formula_reduced": "MgHg8(NO4)4",
"formula_anonymous": "AB4C8D16",
"energy": -139.88940867,
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"updated_at": "2021-11-28T01:34:30.621000Z",
"spacegroup": 1
},
{
"id": "mp-753303",
"created_at": "2022-09-04T14:39:05.796768Z",
"structure_string": "Mg22 Mn4 O26\n1.0\n4.302114 -2.148576 -2.148576\n-2.151056 12.925161 -15.073737\n4.302114 2.148576 2.148576\nMg Mn O\n22 4 26\ndirect\n0.500000 0.307692 0.653846 Mg\n0.000000 0.307692 0.153846 Mg\n0.500000 0.156039 0.578019 Mg\n0.000000 0.156039 0.078019 Mg\n0.500000 0.459346 0.729673 Mg\n0.000000 0.459346 0.229673 Mg\n0.500000 0.770635 0.885318 Mg\n0.000000 0.770635 0.385318 Mg\n0.500000 0.844750 0.422375 Mg\n0.000000 0.844750 0.922375 Mg\n0.500000 0.921744 0.960871 Mg\n0.000000 0.921744 0.460871 Mg\n0.500000 0.693641 0.346821 Mg\n0.000000 0.693641 0.846821 Mg\n0.500000 0.231508 0.115754 Mg\n0.000000 0.231508 0.615754 Mg\n0.500000 0.383877 0.191938 Mg\n0.000000 0.383877 0.691938 Mg\n0.500000 0.079156 0.039578 Mg\n0.000000 0.079156 0.539578 Mg\n0.500000 0.536229 0.268114 Mg\n0.000000 0.536229 0.768114 Mg\n0.000000 0.615218 0.307609 Mn\n0.500000 0.000166 0.500083 Mn\n0.500000 0.615218 0.807609 Mn\n0.000000 0.000166 0.000083 Mn\n0.750000 0.307692 0.903846 O\n0.250000 0.307692 0.403846 O\n0.250000 0.082228 0.791114 O\n0.750000 0.082228 0.291114 O\n0.250000 0.533157 0.016578 O\n0.750000 0.533157 0.516578 O\n0.250000 0.383482 0.941740 O\n0.750000 0.383482 0.441740 O\n0.250000 0.231903 0.865952 O\n0.750000 0.231903 0.365952 O\n0.250000 0.697169 0.098584 O\n0.750000 0.697169 0.598584 O\n0.750000 0.918216 0.209109 O\n0.250000 0.918216 0.709109 O\n0.250000 0.846501 0.173251 O\n0.750000 0.846501 0.673251 O\n0.750000 0.768883 0.134442 O\n0.250000 0.768883 0.634442 O\n0.750000 0.460393 0.980197 O\n0.250000 0.460393 0.480197 O\n0.750000 0.154992 0.827495 O\n0.250000 0.154992 0.327495 O\n0.750000 0.615025 0.057513 O\n0.250000 0.615025 0.557513 O\n0.750000 0.000360 0.750179 O\n0.250000 0.000360 0.250179 O\n",
"nsites": 52,
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"volume": 517.6110853259512,
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"formula_full": "Mg22 Mn4 O26",
"formula_reduced": "Mg11Mn2O13",
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"energy": -350.12207695,
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"spacegroup": 71
},
{
"id": "mp-1234904",
"created_at": "2022-09-04T14:39:05.738755Z",
"structure_string": "Mg1 Si16 O32\n1.0\n8.484372 0.000000 0.000000\n0.000000 9.907473 0.004979\n0.000000 0.004990 9.929507\nMg Si O\n1 16 32\ndirect\n-0.000000 0.000000 0.500000 Mg\n0.312799 0.170191 0.120380 Si\n0.187456 0.378700 0.329643 Si\n0.312832 0.330451 0.620641 Si\n0.312799 0.829809 0.879620 Si\n0.187456 0.621300 0.670357 Si\n0.812790 0.121228 0.829996 Si\n0.687168 0.330451 0.620641 Si\n0.187210 0.121228 0.829996 Si\n0.812790 0.878772 0.170004 Si\n0.812544 0.621300 0.670357 Si\n0.687201 0.829809 0.879620 Si\n0.812544 0.378700 0.329643 Si\n0.312832 0.669549 0.379359 Si\n0.687168 0.669549 0.379359 Si\n0.187210 0.878772 0.170004 Si\n0.687201 0.170191 0.120380 Si\n0.500000 0.649578 0.353311 O\n0.218290 0.040621 0.181805 O\n0.251251 0.306761 0.193514 O\n0.782019 0.459374 0.682303 O\n0.000000 0.850734 0.150950 O\n0.500000 0.150038 0.146807 O\n0.718887 0.683119 0.540678 O\n0.719016 0.183400 0.959168 O\n0.782019 0.540626 0.317697 O\n0.218290 0.959379 0.818195 O\n-0.000000 0.149266 0.849050 O\n0.500000 0.350422 0.646689 O\n0.280984 0.183400 0.959168 O\n0.217981 0.540626 0.317697 O\n0.500000 0.849962 0.853193 O\n0.252114 0.193635 0.694093 O\n0.000000 0.351847 0.347733 O\n0.747886 0.806365 0.305907 O\n0.217981 0.459374 0.682303 O\n0.251251 0.693239 0.806486 O\n-0.000000 0.648153 0.652267 O\n0.748749 0.306761 0.193514 O\n0.748749 0.693239 0.806486 O\n0.280984 0.816600 0.040832 O\n0.281113 0.316881 0.459322 O\n0.718887 0.316881 0.459322 O\n0.252114 0.806365 0.305907 O\n0.747886 0.193635 0.694093 O\n0.781710 0.959379 0.818195 O\n0.281113 0.683119 0.540678 O\n0.719016 0.816600 0.040832 O\n0.781710 0.040621 0.181805 O\n",
"nsites": 49,
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"volume": 834.6611053352685,
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"formula_full": "Mg1 Si16 O32",
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"energy": -401.40505397,
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},
{
"id": "mp-1233443",
"created_at": "2022-09-04T14:39:06.034097Z",
"structure_string": "Ba10 Mg1 As6 Cl2 O24\n1.0\n11.008296 0.321424 -0.173603\n-5.228287 9.541956 0.152953\n-0.122527 0.056763 7.794533\nBa Mg As Cl O\n10 1 6 2 24\ndirect\n0.662622 0.308288 0.521032 Ba\n0.331620 0.660332 0.501856 Ba\n0.035910 0.290441 0.243738 Ba\n0.320508 0.653975 0.001516 Ba\n0.761343 0.765202 0.239052 Ba\n0.263278 0.015168 0.236415 Ba\n0.782806 0.011729 0.735595 Ba\n0.991073 0.739516 0.739257 Ba\n0.686827 0.390617 0.005940 Ba\n0.267057 0.275538 0.751853 Ba\n0.575310 0.079427 0.920901 Mg\n0.969146 0.592086 0.250742 As\n0.617205 0.642710 0.732187 As\n0.337173 0.949197 0.752812 As\n0.418649 0.382081 0.258304 As\n0.041729 0.428212 0.736832 As\n0.615158 0.007591 0.250488 As\n0.024096 0.026095 0.995756 Cl\n0.012957 0.018969 0.481954 Cl\n0.691389 0.748206 0.904985 O\n0.326150 0.474222 0.259671 O\n0.381420 0.266967 0.430317 O\n0.442131 0.552530 0.756416 O\n0.121184 0.381310 0.568136 O\n0.687442 0.529180 0.719305 O\n0.720869 0.220324 0.800379 O\n0.148409 0.613673 0.738627 O\n0.592340 0.489026 0.262415 O\n0.715230 0.017831 0.079856 O\n0.117809 0.384218 0.922695 O\n0.873437 0.413023 0.267867 O\n0.465519 0.897277 0.794328 O\n0.908973 0.638610 0.064087 O\n0.928229 0.669196 0.412449 O\n0.427119 0.125645 0.779450 O\n0.378684 0.282338 0.076555 O\n0.708845 0.083301 0.430286 O\n0.139421 0.634337 0.245349 O\n0.227116 0.881569 0.921089 O\n0.491451 0.840425 0.268969 O\n0.260670 0.898063 0.555968 O\n0.651694 0.751071 0.555414 O\n0.536253 0.107985 0.170824 O\n",
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O\n0.131258 0.816089 0.130899 O\n0.868742 0.316089 0.369101 O\n0.368742 0.183911 0.630899 O\n0.631258 0.683911 0.869101 O\n0.868742 0.183911 0.869101 O\n0.131258 0.683911 0.630899 O\n0.631258 0.816089 0.369101 O\n0.368742 0.316089 0.130899 O\n0.628370 0.400148 0.995768 O\n0.371630 0.900148 0.504232 O\n0.871630 0.599852 0.495768 O\n0.128370 0.099852 0.004232 O\n0.371630 0.599852 0.004232 O\n0.628370 0.099852 0.495768 O\n0.128370 0.400148 0.504232 O\n0.871630 0.900148 0.995768 O\n0.550584 0.518507 0.144631 O\n0.449416 0.018507 0.355369 O\n0.949416 0.481493 0.644631 O\n0.050584 0.981493 0.855369 O\n0.449416 0.481493 0.855369 O\n0.550584 0.981493 0.644631 O\n0.050584 0.518507 0.355369 O\n0.949416 0.018507 0.144631 O\n0.130957 0.378972 0.967781 O\n0.869043 0.878972 0.532219 O\n0.369043 0.621028 0.467781 O\n0.630957 0.121028 0.032219 O\n0.869043 0.621028 0.032219 O\n0.130957 0.121028 0.467781 O\n0.630957 0.378972 0.532219 O\n0.369043 0.878972 0.967781 O\n0.045682 0.202889 0.122857 O\n0.954318 0.702889 0.377142 O\n0.454318 0.797111 0.622857 O\n0.545682 0.297111 0.877143 O\n0.954318 0.797111 0.877143 O\n0.045682 0.297111 0.622857 O\n0.545682 0.202889 0.377142 O\n0.454318 0.702889 0.122857 O\n0.913994 0.326165 0.071878 O\n0.086006 0.826165 0.428122 O\n0.586006 0.673835 0.571878 O\n0.413994 0.173835 0.928122 O\n0.086006 0.673835 0.928122 O\n0.913994 0.173835 0.571878 O\n0.413994 0.326165 0.428122 O\n0.586006 0.826165 0.071878 O\n0.240163 0.259962 0.856162 O\n0.759837 0.759962 0.643838 O\n0.259837 0.740038 0.356162 O\n0.740163 0.240038 0.143838 O\n0.759837 0.740038 0.143838 O\n0.240163 0.240038 0.356162 O\n0.740163 0.259962 0.643838 O\n0.259837 0.759962 0.856162 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Na",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O",
"density": 1.5342285962183722,
"density_atomic": 0.10748261140632383,
"volume": 2009.6273915735123,
"volume_molar": 5.602897697781172,
"formula_full": "Na16 H112 C8 O80",
"formula_reduced": "Na2H14CO10",
"formula_anonymous": "AB2C10D14",
"energy": -1181.90403158,
"energy_per_atom": -5.471777923981482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1126.94403158,
"band_gap": 4.197,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.271000Z",
"spacegroup": 61
}
]
}