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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=10124",
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"results": [
{
"id": "mp-1218364",
"created_at": "2022-09-04T14:42:53.176044Z",
"structure_string": "Sr2 Ca2 Ti4 O12\n1.0\n3.895854 -3.945422 0.000000\n3.895854 3.945422 0.000000\n0.000000 0.000000 7.786434\nSr Ca Ti O\n2 2 4 12\ndirect\n0.998289 0.001711 0.750000 Sr\n0.001711 0.998289 0.250000 Sr\n0.498428 0.501572 0.750000 Ca\n0.501572 0.498428 0.250000 Ca\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.750128 0.750128 0.500000 O\n0.750128 0.750128 0.000000 O\n0.249872 0.249872 0.500000 O\n0.249872 0.249872 0.000000 O\n0.744731 0.255269 0.541667 O\n0.255269 0.744731 0.458333 O\n0.744731 0.255269 0.958333 O\n0.255269 0.744731 0.041667 O\n0.463620 0.953102 0.750000 O\n0.953102 0.463620 0.250000 O\n0.536380 0.046898 0.250000 O\n0.046898 0.536380 0.750000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Sr-Ti",
"density": 4.431878869731522,
"density_atomic": 0.08355361763079365,
"volume": 239.36725383185572,
"volume_molar": 7.2075164795504225,
"formula_full": "Sr2 Ca2 Ti4 O12",
"formula_reduced": "SrCaTi2O6",
"formula_anonymous": "ABC2D6",
"energy": -169.0654186,
"energy_per_atom": -8.453270929999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.82141860000002,
"band_gap": 2.0158,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.260000Z",
"spacegroup": 63
},
{
"id": "mp-1518238",
"created_at": "2022-09-04T14:45:23.313336Z",
"structure_string": "Sr1 Ca1 Ti4 O12\n1.0\n0.000000 3.892201 3.891280\n0.000000 -3.892201 3.891280\n7.769235 0.000000 0.000000\nSr Ca Ti O\n1 1 4 12\ndirect\n0.988166 0.988166 0.500000 Sr\n0.515095 0.515095 -0.000000 Ca\n0.495687 0.005380 0.751767 Ti\n0.495687 0.005380 0.248233 Ti\n0.005380 0.495687 0.248233 Ti\n0.005380 0.495687 0.751767 Ti\n0.765212 0.233907 0.749528 O\n0.233907 0.765212 0.749528 O\n0.233907 0.765212 0.250472 O\n0.765212 0.233907 0.250472 O\n0.736239 0.736239 0.740685 O\n0.272839 0.272839 0.780075 O\n0.272839 0.272839 0.219925 O\n0.736239 0.736239 0.259315 O\n0.514340 0.965967 -0.000000 O\n0.482967 0.012838 0.500000 O\n0.965967 0.514340 -0.000000 O\n0.012838 0.482967 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Sr-Ti",
"density": 3.6066910648465837,
"density_atomic": 0.07648504202632038,
"volume": 235.34013348395308,
"volume_molar": 7.873618946208638,
"formula_full": "Sr1 Ca1 Ti4 O12",
"formula_reduced": "SrCaTi4O12",
"formula_anonymous": "ABC4D12",
"energy": -148.1642384,
"energy_per_atom": -8.231346577777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.9202384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.982000Z",
"spacegroup": 38
},
{
"id": "mp-1099877",
"created_at": "2022-09-04T14:48:17.641593Z",
"structure_string": "Sr16 Ca16 Ti16 Mn16 O80\n1.0\n-0.000669 -0.012935 11.124294\n11.352260 -0.001329 -0.000617\n-5.677668 15.601305 -5.579580\nSr Ca Ti Mn O\n16 16 16 16 80\ndirect\n0.307577 0.563352 0.614990 Sr\n0.806238 0.062247 0.611859 Sr\n0.808603 0.563360 0.614812 Sr\n0.191121 0.434400 0.382841 Sr\n0.194830 0.438750 0.889690 Sr\n0.691328 0.434189 0.382590 Sr\n0.691524 0.932696 0.382695 Sr\n0.696031 0.936669 0.889519 Sr\n0.058684 0.298133 0.613038 Sr\n0.058722 0.801880 0.614012 Sr\n0.557681 0.300001 0.614043 Sr\n0.557393 0.800075 0.613136 Sr\n0.441126 0.198322 0.382714 Sr\n0.444329 0.199761 0.886643 Sr\n0.941763 0.198287 0.382684 Sr\n0.943738 0.200744 0.888319 Sr\n0.301834 0.068395 0.110535 Ca\n0.302994 0.065043 0.608824 Ca\n0.300805 0.568374 0.113997 Ca\n0.800267 0.067835 0.110196 Ca\n0.801834 0.568668 0.114042 Ca\n0.191372 0.929450 0.385609 Ca\n0.193824 0.934422 0.892493 Ca\n0.692982 0.436087 0.892808 Ca\n0.050892 0.292420 0.110675 Ca\n0.051653 0.794408 0.112812 Ca\n0.550107 0.291961 0.109342 Ca\n0.550626 0.793548 0.110140 Ca\n0.437655 0.705452 0.385604 Ca\n0.440652 0.707357 0.891371 Ca\n0.939543 0.704777 0.385941 Ca\n0.942986 0.707048 0.892818 Ca\n0.003829 0.000600 0.004399 Ti\n0.001972 0.997602 0.497916 Ti\n0.999890 0.502590 0.002840 Ti\n0.997987 0.500142 0.497568 Ti\n0.500722 0.000415 0.003034 Ti\n0.496892 0.998330 0.498052 Ti\n0.502327 0.502653 0.002876 Ti\n0.498203 0.499601 0.497545 Ti\n0.251321 0.251356 0.003220 Ti\n0.248768 0.247341 0.497198 Ti\n0.251822 0.752077 0.003558 Ti\n0.249179 0.749897 0.498144 Ti\n0.751815 0.254327 0.004708 Ti\n0.748444 0.249554 0.498393 Ti\n0.751694 0.748892 0.002010 Ti\n0.748496 0.747417 0.496883 Ti\n0.106395 0.087652 0.245850 Mn\n0.117927 0.093614 0.753282 Mn\n0.105689 0.597349 0.246917 Mn\n0.112739 0.602255 0.754493 Mn\n0.605202 0.089081 0.243800 Mn\n0.608185 0.099659 0.750583 Mn\n0.605212 0.593683 0.245610 Mn\n0.613599 0.596079 0.755861 Mn\n0.355433 0.408251 0.245745 Mn\n0.366372 0.407508 0.753343 Mn\n0.352853 0.899570 0.246089 Mn\n0.359965 0.904138 0.751818 Mn\n0.855639 0.408458 0.246140 Mn\n0.860140 0.410411 0.755888 Mn\n0.859453 0.899491 0.244499 Mn\n0.866918 0.902614 0.752595 Mn\n0.127905 0.117525 0.487084 O\n0.131284 0.120620 0.989650 O\n0.122590 0.623510 0.485462 O\n0.126435 0.626094 0.988298 O\n0.625512 0.122071 0.488877 O\n0.629361 0.125524 0.991149 O\n0.624231 0.621483 0.487445 O\n0.629270 0.620692 0.986641 O\n0.143194 0.380390 0.019551 O\n0.135470 0.375544 0.507931 O\n0.145165 0.882167 0.018432 O\n0.139389 0.878893 0.507293 O\n0.644750 0.383796 0.020005 O\n0.634832 0.376658 0.506527 O\n0.642719 0.878079 0.017058 O\n0.633974 0.873372 0.504872 O\n0.373028 0.113573 0.486571 O\n0.376962 0.113308 0.988782 O\n0.377085 0.619161 0.487587 O\n0.381466 0.619466 0.988108 O\n0.878615 0.117090 0.490894 O\n0.880513 0.116819 0.991062 O\n0.876941 0.617741 0.487767 O\n0.877943 0.614659 0.986782 O\n0.392757 0.388619 0.017397 O\n0.384638 0.380954 0.507608 O\n0.394397 0.887686 0.019401 O\n0.385491 0.883604 0.510143 O\n0.891765 0.388850 0.018413 O\n0.884233 0.381344 0.506705 O\n0.895633 0.886438 0.018755 O\n0.887659 0.879466 0.506399 O\n0.089118 0.095441 0.126779 O\n0.084949 0.079386 0.625097 O\n0.085045 0.598711 0.125602 O\n0.073411 0.584461 0.624578 O\n0.586586 0.096373 0.125127 O\n0.576179 0.082990 0.623376 O\n0.585483 0.598820 0.125481 O\n0.574167 0.581279 0.625927 O\n0.445503 0.414410 0.371839 O\n0.460825 0.411326 0.878010 O\n0.447149 0.908676 0.372244 O\n0.456898 0.908902 0.877606 O\n0.946943 0.414110 0.371684 O\n0.957141 0.411458 0.878631 O\n0.953721 0.909343 0.371933 O\n0.960061 0.907346 0.878566 O\n0.338443 0.281068 0.126382 O\n0.325849 0.285770 0.624912 O\n0.334160 0.776517 0.125648 O\n0.322136 0.787737 0.624483 O\n0.837787 0.281634 0.126813 O\n0.823776 0.295896 0.626483 O\n0.838115 0.775125 0.124233 O\n0.825102 0.790107 0.623592 O\n0.196844 0.207090 0.371866 O\n0.205317 0.216132 0.878318 O\n0.206521 0.713809 0.372511 O\n0.212943 0.722188 0.878794 O\n0.697124 0.203601 0.371942 O\n0.700066 0.220394 0.877804 O\n0.707023 0.704649 0.371691 O\n0.715652 0.716207 0.878090 O\n0.417056 0.067154 0.240046 O\n0.418297 0.071754 0.742261 O\n0.418542 0.583704 0.249388 O\n0.429808 0.584153 0.759965 O\n0.917691 0.069611 0.239374 O\n0.933006 0.070784 0.750405 O\n0.918627 0.583817 0.249667 O\n0.929217 0.583761 0.760679 O\n0.166337 0.421969 0.239854 O\n0.181449 0.432307 0.751641 O\n0.166259 0.914986 0.248744 O\n0.179193 0.923959 0.760512 O\n0.665686 0.418929 0.238976 O\n0.675665 0.424830 0.759805 O\n0.671102 0.917606 0.240090 O\n0.683031 0.933803 0.752252 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.189036981163529,
"density_atomic": 0.0731216426146319,
"volume": 1969.3211866001636,
"volume_molar": 8.235784296775286,
"formula_full": "Sr16 Ca16 Ti16 Mn16 O80",
"formula_reduced": "SrCaTiMnO5",
"formula_anonymous": "ABCDE5",
"energy": -1173.5817760999998,
"energy_per_atom": -8.149873445138887,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1091.9337761,
"band_gap": 0.8357999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.734043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.166000Z",
"spacegroup": 1
},
{
"id": "mp-1076384",
"created_at": "2022-09-04T14:41:47.562952Z",
"structure_string": "Sr4 Ca4 Ti4 Mn4 O24\n1.0\n5.481162 5.480885 0.000000\n-5.481162 5.480885 0.000000\n0.000000 0.000132 7.749789\nSr Ca Ti Mn O\n4 4 4 4 24\ndirect\n0.753217 0.246430 0.246553 Sr\n0.246701 0.246701 0.246492 Sr\n0.246430 0.753217 0.246553 Sr\n0.753601 0.753601 0.753564 Sr\n0.754447 0.245989 0.754046 Ca\n0.245556 0.245556 0.754033 Ca\n0.754071 0.754071 0.246094 Ca\n0.245989 0.754447 0.754046 Ca\n0.500010 0.999993 0.502833 Ti\n0.500061 0.500061 0.998268 Ti\n0.999993 0.500010 0.502833 Ti\n0.500037 0.500037 0.501519 Ti\n0.999906 0.999906 0.998933 Mn\n0.500049 0.999959 0.999094 Mn\n0.999965 0.999965 0.501759 Mn\n0.999959 0.500049 0.999094 Mn\n0.999954 0.250350 0.993226 O\n0.500012 0.246896 0.995280 O\n0.999968 0.246862 0.504600 O\n0.500023 0.249173 0.503754 O\n0.000082 0.749679 0.999197 O\n0.499935 0.753081 0.998796 O\n0.000064 0.753132 0.501137 O\n0.499944 0.750836 0.501227 O\n0.997025 0.997025 0.250335 O\n0.501790 0.998151 0.246958 O\n0.002899 0.002899 0.749571 O\n0.498353 0.001670 0.753169 O\n0.998151 0.501790 0.246958 O\n0.501328 0.501328 0.248988 O\n0.001670 0.498353 0.753169 O\n0.498801 0.498801 0.750706 O\n0.749679 0.000082 0.999197 O\n0.250350 0.999954 0.993226 O\n0.753132 0.000064 0.501137 O\n0.246862 0.999968 0.504600 O\n0.753081 0.499935 0.998796 O\n0.246896 0.500012 0.995280 O\n0.750836 0.499944 0.501227 O\n0.249173 0.500023 0.503754 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.657451426094055,
"density_atomic": 0.08590467307071187,
"volume": 465.6324105566907,
"volume_molar": 7.010259796976253,
"formula_full": "Sr4 Ca4 Ti4 Mn4 O24",
"formula_reduced": "SrCaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -321.36089343000003,
"energy_per_atom": -8.03402233575,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:24.891000Z",
"spacegroup": 8
},
{
"id": "mp-1218391",
"created_at": "2022-09-04T14:44:18.915626Z",
"structure_string": "Sr2 Ca2 Ti2 Mn2 O12\n1.0\n-0.000005 -5.453876 -0.000026\n-5.468158 -0.000005 0.002826\n0.002673 -0.000036 -7.703563\nSr Ca Ti Mn O\n2 2 2 2 12\ndirect\n0.987822 0.503722 0.749463 Sr\n0.487811 0.996297 0.750545 Sr\n0.018472 0.497119 0.250321 Ca\n0.518463 0.002900 0.249690 Ca\n0.500051 0.501949 0.004944 Ti\n0.000076 0.998080 0.495044 Ti\n0.000018 0.998836 0.003885 Mn\n0.499957 0.501012 0.495998 Mn\n0.501917 0.455254 0.747250 O\n0.001909 0.044761 0.752777 O\n0.491141 0.562901 0.252764 O\n0.991139 0.937120 0.247257 O\n0.228313 0.733474 0.979283 O\n0.728321 0.766531 0.520732 O\n0.767203 0.273332 0.464629 O\n0.267213 0.226666 0.035384 O\n0.771739 0.266172 0.035867 O\n0.271724 0.233858 0.464149 O\n0.233359 0.728984 0.520479 O\n0.733351 0.771031 0.979539 O\n",
"nsites": 20,
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"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.719800755281285,
"density_atomic": 0.08705467942611878,
"volume": 229.74066565799626,
"volume_molar": 6.917653134442757,
"formula_full": "Sr2 Ca2 Ti2 Mn2 O12",
"formula_reduced": "SrCaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -161.29825143000002,
"energy_per_atom": -8.0649125715,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -149.71825143,
"band_gap": 1.536,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.379000Z",
"spacegroup": 4
},
{
"id": "mp-1278576",
"created_at": "2022-09-04T14:45:35.159507Z",
"structure_string": "Sr4 Ca4 Ti4 Mn4 O24\n1.0\n-2.734814 -2.734974 -3.867835\n-2.691176 8.190335 -3.888307\n8.186553 -2.691356 -3.885974\nSr Ca Ti Mn O\n4 4 4 4 24\ndirect\n0.500046 0.623582 0.372114 Sr\n0.999908 0.878300 0.625875 Sr\n0.499979 0.123619 0.872190 Sr\n0.999965 0.378288 0.125779 Sr\n0.500009 0.875419 0.131611 Ca\n0.999981 0.118890 0.374106 Ca\n0.499930 0.375442 0.631668 Ca\n0.999990 0.618888 0.874195 Ca\n0.999974 0.994751 0.002497 Ti\n0.499993 0.247680 0.255207 Ti\n0.000019 0.494687 0.502466 Ti\n0.499954 0.747693 0.755347 Ti\n0.000046 0.750028 0.248448 Mn\n0.500107 0.001937 0.500170 Mn\n0.000040 0.249942 0.748208 Mn\n0.499926 0.501942 0.999946 Mn\n0.000019 0.653880 0.397595 O\n0.499879 0.851998 0.595871 O\n0.999964 0.153875 0.897459 O\n0.499981 0.352055 0.095798 O\n0.999979 0.838360 0.091526 O\n0.499991 0.158387 0.411850 O\n0.000281 0.338311 0.591397 O\n0.500155 0.658548 0.911863 O\n0.249743 0.886901 0.861405 O\n0.749955 0.106578 0.142273 O\n0.249583 0.387027 0.361394 O\n0.750097 0.606569 0.642303 O\n0.250013 0.106579 0.142272 O\n0.750398 0.387009 0.361394 O\n0.250093 0.606162 0.642783 O\n0.750218 0.886926 0.861399 O\n0.250326 0.611162 0.140216 O\n0.750206 0.898791 0.352650 O\n0.250427 0.111145 0.640232 O\n0.750234 0.398772 0.852673 O\n0.249779 0.898795 0.352659 O\n0.749496 0.111181 0.640252 O\n0.249705 0.398766 0.852693 O\n0.749611 0.611139 0.140213 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.687486278375305,
"density_atomic": 0.08645865290429475,
"volume": 462.64889234716543,
"volume_molar": 6.965341880431793,
"formula_full": "Sr4 Ca4 Ti4 Mn4 O24",
"formula_reduced": "SrCaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -321.971069,
"energy_per_atom": -8.049276725,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -298.811069,
"band_gap": 0.7115999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.118000Z",
"spacegroup": 28
},
{
"id": "mp-1218351",
"created_at": "2022-09-04T14:44:12.482814Z",
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"structure_string": "Sr1 Ca1 U2 O8\n1.0\n12.285710 -1.956112 0.000000\n12.285710 1.956112 0.000000\n11.974261 0.000000 3.373740\nSr Ca U O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n0.751989 0.751989 0.751989 U\n0.248011 0.248011 0.248011 U\n0.071502 0.071502 0.071502 O\n0.567249 0.567249 0.567249 O\n0.928498 0.928498 0.928498 O\n0.432751 0.432751 0.432751 O\n0.697796 0.697796 0.697796 O\n0.193768 0.193768 0.193768 O\n0.302204 0.302204 0.302204 O\n0.806232 0.806232 0.806232 O\n",
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]
}