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{
"id": "mp-1234301",
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"structure_string": "Sr2 Ca1 Pr2 Fe2 Ru2 O12\n1.0\n-0.345359 -6.193306 0.057109\n-5.950119 -0.325689 0.143843\n0.226779 0.088954 -7.747544\nSr Ca Pr Fe Ru O\n2 1 2 2 2 12\ndirect\n0.573432 0.473953 0.753063 Sr\n0.935120 0.047874 0.249312 Sr\n0.707435 0.623539 0.169267 Ca\n0.067544 0.998756 0.747784 Pr\n0.374632 0.357993 0.303267 Pr\n0.095171 0.528871 0.971775 Fe\n0.496529 0.906487 0.514576 Fe\n0.000834 0.517901 0.506979 Ru\n0.499954 0.011551 0.989444 Ru\n0.974827 0.412767 0.749841 O\n0.461190 0.079313 0.738167 O\n0.052635 0.604439 0.242230 O\n0.523245 0.956592 0.264121 O\n0.174702 0.179218 0.479229 O\n0.639668 0.291904 0.048101 O\n0.806411 0.840665 0.954848 O\n0.293715 0.684809 0.552188 O\n0.810058 0.828901 0.542097 O\n0.326782 0.746614 0.942513 O\n0.201231 0.200075 0.036109 O\n0.722980 0.398255 0.428425 O\n",
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"formula_full": "Sr2 Ca1 Pr2 Fe2 Ru2 O12",
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{
"id": "mp-1218589",
"created_at": "2022-09-04T14:43:54.889144Z",
"structure_string": "Sr4 Ca1 Pr2 Cu4 Hg1 O14\n1.0\n-2.691752 2.691752 12.460173\n2.691752 -2.691752 12.460173\n2.691752 2.691752 -12.460173\nSr Ca Pr Cu Hg O\n4 1 2 4 1 14\ndirect\n0.604912 0.104912 0.500000 Sr\n0.106494 0.606494 0.500000 Sr\n0.895088 0.395088 0.500000 Sr\n0.393506 0.893506 0.500000 Sr\n0.250000 0.750000 0.500000 Ca\n0.750000 0.250000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.176717 0.176717 0.000000 Cu\n0.678650 0.678650 0.000000 Cu\n0.321350 0.321350 0.000000 Cu\n0.823283 0.823283 0.000000 Cu\n0.500000 0.500000 0.000000 Hg\n0.437478 0.935302 0.999942 O\n0.935361 0.437536 0.000058 O\n0.562464 0.064639 0.999942 O\n0.064698 0.562522 0.000058 O\n0.935361 0.935302 0.497824 O\n0.437478 0.437536 0.502176 O\n0.064698 0.064639 0.502176 O\n0.562464 0.562522 0.497824 O\n0.000028 0.500028 0.500000 O\n0.499972 0.999972 0.500000 O\n0.090604 0.090604 0.000000 O\n0.586200 0.586200 0.000000 O\n0.413800 0.413800 0.000000 O\n0.909396 0.909396 0.000000 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Ca-Cu-Hg-O-Pr-Sr",
"density": 6.2129082882913815,
"density_atomic": 0.07199779494201305,
"volume": 361.1221707684294,
"volume_molar": 8.364340553554765,
"formula_full": "Sr4 Ca1 Pr2 Cu4 Hg1 O14",
"formula_reduced": "Sr4CaPr2Cu4HgO14",
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"energy": -164.21515753,
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"energy_uncorrected": -154.59715753,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.464000Z",
"spacegroup": 119
},
{
"id": "mp-1234111",
"created_at": "2022-09-04T14:40:25.414675Z",
"structure_string": "Sr4 Ca1 Mn2 Cu3 S4 O4\n1.0\n-4.039689 4.634712 -0.006293\n-4.062849 -4.655019 0.006064\n-2.019730 2.305026 8.903433\nSr Ca Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.327417 0.073512 0.194257 Sr\n0.988680 0.434189 0.194099 Sr\n0.084959 0.510476 0.807753 Sr\n0.604514 0.988361 0.809576 Sr\n0.646039 0.744063 0.199826 Ca\n0.526266 0.492125 0.941947 Mn\n0.029876 0.005778 0.944754 Mn\n0.495867 0.247760 0.516533 Cu\n0.482969 0.753761 0.530084 Cu\n0.990595 0.247173 0.514591 Cu\n0.182206 0.997908 0.661682 S\n0.653097 0.505653 0.660941 S\n0.313180 0.479153 0.395043 S\n0.792731 0.019702 0.388638 S\n0.251105 0.249864 0.996290 O\n0.771589 0.749717 0.956466 O\n0.749630 0.250727 0.996349 O\n0.244695 0.750075 0.012602 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
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],
"chemical_system": "Ca-Cu-Mn-O-S-Sr",
"density": 4.375929040692192,
"density_atomic": 0.05369957525855221,
"volume": 335.19818198437827,
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"formula_full": "Sr4 Ca1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4CaMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -104.46825629,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:54.473000Z",
"spacegroup": 1
},
{
"id": "mp-1234487",
"created_at": "2022-09-04T14:43:12.139715Z",
"structure_string": "Sr4 Ca1 Mn2 Cu3 S4 O4\n1.0\n-4.569131 3.865663 -0.281837\n-4.485611 -3.890196 -0.474445\n-1.612488 2.205497 9.496907\nSr Ca Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.170182 0.914499 0.377445 Sr\n0.981599 0.530156 0.139281 Sr\n0.126864 0.451833 0.778237 Sr\n0.674794 0.005929 0.773745 Sr\n0.544158 0.074054 0.109539 Ca\n0.553276 0.545395 0.974918 Mn\n0.095405 0.997636 0.965602 Mn\n0.587745 0.280123 0.405544 Cu\n0.526664 0.688421 0.532280 Cu\n0.899148 0.426240 0.481657 Cu\n0.198786 0.929812 0.684901 S\n0.662205 0.484648 0.700160 S\n0.249959 0.401011 0.351447 S\n0.687295 0.895004 0.362709 S\n0.331598 0.265675 0.959979 O\n0.824897 0.772796 0.965676 O\n0.812387 0.273593 0.992761 O\n0.281371 0.813174 0.094120 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
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],
"chemical_system": "Ca-Cu-Mn-O-S-Sr",
"density": 4.362717566757806,
"density_atomic": 0.0535374495631356,
"volume": 336.21325160013413,
"volume_molar": 11.248464036185016,
"formula_full": "Sr4 Ca1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4CaMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -109.09980852,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:56.625000Z",
"spacegroup": 1
},
{
"id": "mp-1218536",
"created_at": "2022-09-04T14:41:56.288187Z",
"structure_string": "Sr4 Ca1 La1 Tl2 Cu4 O14\n1.0\n-2.712767 2.712767 12.316882\n2.712767 -2.712767 12.316882\n2.712767 2.712767 -12.316882\nSr Ca La Tl Cu O\n4 1 1 2 4 14\ndirect\n0.148342 0.148342 0.000000 Sr\n0.646320 0.646320 0.000000 Sr\n0.851658 0.851658 0.000000 Sr\n0.353680 0.353680 0.000000 Sr\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 Tl\n0.750000 0.250000 0.500000 Tl\n0.571540 0.071540 0.500000 Cu\n0.071540 0.571540 0.500000 Cu\n0.428460 0.928460 0.500000 Cu\n0.928460 0.428460 0.500000 Cu\n0.663947 0.163947 0.500000 O\n0.163947 0.663947 0.500000 O\n0.336053 0.836053 0.500000 O\n0.836053 0.336053 0.500000 O\n0.812992 0.812992 0.497079 O\n0.315913 0.315913 0.502921 O\n0.812992 0.315913 0.000000 O\n0.315913 0.812992 0.000000 O\n0.684087 0.684087 0.497079 O\n0.187008 0.187008 0.502921 O\n0.684087 0.187008 0.000000 O\n0.187008 0.684087 0.000000 O\n0.749783 0.749783 0.000000 O\n0.250217 0.250217 0.000000 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Ca-Cu-La-O-Sr-Tl",
"density": 6.487106001628371,
"density_atomic": 0.07171129881801658,
"volume": 362.5649016061026,
"volume_molar": 8.39775720041346,
"formula_full": "Sr4 Ca1 La1 Tl2 Cu4 O14",
"formula_reduced": "Sr4CaLaTl2(Cu2O7)2",
"formula_anonymous": "ABC2D4E4F14",
"energy": -159.81549538,
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"updated_at": "2021-11-28T01:35:29.911000Z",
"spacegroup": 139
},
{
"id": "mp-1218617",
"created_at": "2022-09-04T14:48:26.640855Z",
"structure_string": "Sr4 Ca1 Ho1 Cu6 Pb4 O16\n1.0\n5.422617 0.000000 0.000000\n0.011668 5.446275 0.000000\n0.160374 0.039425 15.923428\nSr Ca Ho Cu Pb O\n4 1 1 6 4 16\ndirect\n0.002343 0.001390 0.781438 Sr\n0.997657 0.998610 0.218562 Sr\n0.501822 0.499652 0.780015 Sr\n0.498178 0.500348 0.219985 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ho\n0.500210 0.999849 0.894683 Cu\n0.499790 0.000151 0.105317 Cu\n0.500000 0.500000 0.500000 Cu\n0.000280 0.500166 0.894589 Cu\n0.999720 0.499834 0.105411 Cu\n0.000000 0.000000 0.500000 Cu\n0.995879 0.496367 0.611199 Pb\n0.004121 0.503633 0.388801 Pb\n0.497337 0.009615 0.611195 Pb\n0.502663 0.990385 0.388805 Pb\n0.502674 0.995209 0.747917 O\n0.497326 0.004791 0.252083 O\n0.255747 0.255764 0.905215 O\n0.744253 0.744236 0.094785 O\n0.003099 0.505118 0.748017 O\n0.996901 0.494882 0.251983 O\n0.744438 0.255366 0.904915 O\n0.255562 0.744634 0.095085 O\n0.744558 0.744593 0.905586 O\n0.255442 0.255407 0.094414 O\n0.549140 0.447176 0.614212 O\n0.450860 0.552824 0.385788 O\n0.255580 0.744226 0.905443 O\n0.744420 0.255774 0.094557 O\n0.057216 0.066604 0.613066 O\n0.942784 0.933396 0.386934 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Ca-Cu-Ho-O-Pb-Sr",
"density": 7.138213488991523,
"density_atomic": 0.06804636213140851,
"volume": 470.2676086960069,
"volume_molar": 8.850055420112355,
"formula_full": "Sr4 Ca1 Ho1 Cu6 Pb4 O16",
"formula_reduced": "Sr4CaHoCu6(PbO4)4",
"formula_anonymous": "ABC4D4E6F16",
"energy": -195.91355102,
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"updated_at": "2021-11-28T01:39:15.122000Z",
"spacegroup": 2
},
{
"id": "mp-1209382",
"created_at": "2022-09-04T14:39:59.416931Z",
"structure_string": "Sr8 Ca4 Cu8 Bi8 I2 O32\n1.0\n5.525415 0.000000 0.000000\n0.000000 0.000000 5.231501\n-2.762707 -34.953281 0.000000\nSr Ca Cu Bi I O\n8 4 8 8 2 32\ndirect\n0.187025 0.000000 0.871984 Sr\n0.812975 0.000000 0.128016 Sr\n0.684959 0.500000 0.871984 Sr\n0.315041 0.500000 0.128016 Sr\n0.084084 0.000000 0.676729 Sr\n0.915916 0.000000 0.323271 Sr\n0.592645 0.500000 0.676729 Sr\n0.407355 0.500000 0.323271 Sr\n0.137915 0.000000 0.774859 Ca\n0.862085 0.000000 0.225141 Ca\n0.636945 0.500000 0.774859 Ca\n0.363055 0.500000 0.225141 Ca\n0.615351 0.000000 0.730649 Cu\n0.384649 0.000000 0.269351 Cu\n0.115298 0.500000 0.730649 Cu\n0.884702 0.500000 0.269351 Cu\n0.660000 0.000000 0.819432 Cu\n0.340000 0.000000 0.180568 Cu\n0.159433 0.500000 0.819432 Cu\n0.840567 0.500000 0.180568 Cu\n0.750204 0.000000 0.954829 Bi\n0.249796 0.000000 0.045171 Bi\n0.204625 0.500000 0.954829 Bi\n0.795375 0.500000 0.045171 Bi\n0.515789 0.000000 0.595771 Bi\n0.484211 0.000000 0.404229 Bi\n0.079982 0.500000 0.595771 Bi\n0.920018 0.500000 0.404229 Bi\n0.000000 0.000000 0.500000 I\n0.500000 0.500000 0.500000 I\n0.911059 0.250000 0.822117 O\n0.088941 0.750000 0.177883 O\n0.088941 0.250000 0.177883 O\n0.911059 0.750000 0.822117 O\n0.603144 0.000000 0.654800 O\n0.396856 0.000000 0.345200 O\n0.051657 0.500000 0.654800 O\n0.948343 0.500000 0.345200 O\n0.136568 0.000000 0.953519 O\n0.863432 0.000000 0.046481 O\n0.816951 0.500000 0.953519 O\n0.183049 0.500000 0.046481 O\n0.589146 0.250000 0.178293 O\n0.410854 0.750000 0.821707 O\n0.410854 0.250000 0.821707 O\n0.589146 0.750000 0.178293 O\n0.865520 0.250000 0.731039 O\n0.134480 0.750000 0.268961 O\n0.134480 0.250000 0.268961 O\n0.865520 0.750000 0.731039 O\n0.140037 0.000000 0.603331 O\n0.859963 0.000000 0.396669 O\n0.463293 0.500000 0.603331 O\n0.536707 0.500000 0.396669 O\n0.634861 0.250000 0.269721 O\n0.365139 0.750000 0.730279 O\n0.365139 0.250000 0.730279 O\n0.634861 0.750000 0.269721 O\n0.688046 0.000000 0.896263 O\n0.311954 0.000000 0.103737 O\n0.208217 0.500000 0.896263 O\n0.791783 0.500000 0.103737 O\n",
"nsites": 62,
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"elements": [
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],
"chemical_system": "Bi-Ca-Cu-I-O-Sr",
"density": 6.25725632749155,
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"formula_full": "Sr8 Ca4 Cu8 Bi8 I2 O32",
"formula_reduced": "Sr4Ca2Cu4Bi4IO16",
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"energy": -371.40502161,
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"spacegroup": 66
},
{
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"created_at": "2022-09-04T14:45:23.174078Z",
"structure_string": "Sr4 Ca2 Cu4 Bi4 I2 O16\n1.0\n5.214930 0.000000 0.000000\n0.000000 5.481615 0.000000\n0.000000 0.000000 19.120353\nSr Ca Cu Bi I O\n4 2 4 4 2 16\ndirect\n0.000000 0.496144 0.682122 Sr\n0.500000 0.003856 0.682122 Sr\n0.000000 0.503856 0.317878 Sr\n0.500000 0.996144 0.317878 Sr\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.999864 0.583606 Cu\n0.500000 0.500136 0.583606 Cu\n0.000000 0.000136 0.416394 Cu\n0.500000 0.499864 0.416394 Cu\n0.000000 0.032765 0.169509 Bi\n0.500000 0.467235 0.169509 Bi\n0.000000 0.967235 0.830491 Bi\n0.500000 0.532765 0.830491 Bi\n0.000000 0.500000 0.000000 I\n0.500000 0.000000 0.000000 I\n0.750000 0.750000 0.584219 O\n0.250000 0.750000 0.584219 O\n0.000000 0.420297 0.183576 O\n0.500000 0.079703 0.183576 O\n0.000000 0.980271 0.277998 O\n0.500000 0.519729 0.277998 O\n0.750000 0.250000 0.415781 O\n0.250000 0.250000 0.415781 O\n0.000000 0.579703 0.816424 O\n0.500000 0.920297 0.816424 O\n0.000000 0.019729 0.722002 O\n0.500000 0.480271 0.722002 O\n0.750000 0.250000 0.582806 O\n0.250000 0.250000 0.582806 O\n0.750000 0.750000 0.417194 O\n0.250000 0.750000 0.417194 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Bi-Ca-Cu-I-O-Sr",
"density": 6.168902819730907,
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"volume": 546.5789712906787,
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"formula_full": "Sr4 Ca2 Cu4 Bi4 I2 O16",
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"spacegroup": 53
},
{
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}