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{
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"results": [
{
"id": "mp-1179359",
"created_at": "2022-09-04T14:42:59.614693Z",
"structure_string": "Sr4 C8 O16\n1.0\n5.040997 0.000000 0.000000\n0.000000 6.837141 0.000000\n0.000000 0.000000 11.539241\nSr C O\n4 8 16\ndirect\n0.492053 0.005479 0.570424 Sr\n0.992053 0.494521 0.429576 Sr\n0.507947 0.505479 0.929576 Sr\n0.007947 0.994521 0.070424 Sr\n0.171593 0.616155 0.694561 C\n0.671593 0.883845 0.305439 C\n0.828407 0.116155 0.805439 C\n0.328407 0.383845 0.194561 C\n0.678855 0.920174 0.830383 C\n0.178855 0.579826 0.169617 C\n0.321145 0.420174 0.669617 C\n0.821145 0.079826 0.330383 C\n0.118588 0.720283 0.604931 O\n0.618588 0.779717 0.395069 O\n0.881412 0.220283 0.895069 O\n0.381412 0.279717 0.104931 O\n0.121566 0.652695 0.798735 O\n0.621566 0.847305 0.201265 O\n0.878434 0.152695 0.701265 O\n0.378434 0.347305 0.298735 O\n0.606809 0.818391 0.745090 O\n0.106809 0.681609 0.254910 O\n0.393191 0.318391 0.754910 O\n0.893191 0.181609 0.245090 O\n0.637134 0.873125 0.936428 O\n0.137134 0.626875 0.063572 O\n0.362866 0.373125 0.563572 O\n0.862866 0.126875 0.436428 O\n",
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"elements": [
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"C",
"O"
],
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"volume": 397.71156419140095,
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"formula_full": "Sr4 C8 O16",
"formula_reduced": "Sr(CO2)2",
"formula_anonymous": "AB2C4",
"energy": -219.92112953,
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"updated_at": "2021-11-28T01:36:04.406000Z",
"spacegroup": 19
},
{
"id": "mp-1193254",
"created_at": "2022-09-04T14:42:54.837840Z",
"structure_string": "Sr4 C8 O16\n1.0\n6.905397 0.000000 0.000000\n0.000000 7.454964 0.000000\n0.000000 0.000000 8.779091\nSr C O\n4 8 16\ndirect\n0.997410 0.760873 0.170861 Sr\n0.002590 0.260873 0.329139 Sr\n0.497410 0.739127 0.829139 Sr\n0.502590 0.239127 0.670861 Sr\n0.617877 0.556190 0.193306 C\n0.382123 0.056190 0.306694 C\n0.117877 0.943810 0.806694 C\n0.882123 0.443810 0.693306 C\n0.229228 0.362707 0.991370 C\n0.770772 0.862707 0.508630 C\n0.729228 0.137293 0.008630 C\n0.270772 0.637293 0.491370 C\n0.749745 0.494300 0.275750 O\n0.250255 0.994300 0.224250 O\n0.249745 0.005700 0.724250 O\n0.750255 0.505700 0.775750 O\n0.622465 0.681893 0.097726 O\n0.377535 0.181893 0.402274 O\n0.122465 0.818107 0.902274 O\n0.877535 0.318107 0.597726 O\n0.343106 0.419774 0.892151 O\n0.656894 0.919774 0.607849 O\n0.843106 0.080226 0.107849 O\n0.156894 0.580226 0.392151 O\n0.131931 0.439322 0.092888 O\n0.868069 0.939322 0.407112 O\n0.631931 0.060678 0.907112 O\n0.368069 0.560678 0.592888 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"C",
"O"
],
"chemical_system": "C-O-Sr",
"density": 2.581346420856812,
"density_atomic": 0.061954702836305234,
"volume": 451.9430925846052,
"volume_molar": 9.720231853765016,
"formula_full": "Sr4 C8 O16",
"formula_reduced": "Sr(CO2)2",
"formula_anonymous": "AB2C4",
"energy": -208.99039501,
"energy_per_atom": -7.4639426789285706,
"energy_above_hull": null,
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"energy_uncorrected": -197.99839501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9997484,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.585000Z",
"spacegroup": 19
},
{
"id": "mp-1210354",
"created_at": "2022-09-04T14:42:22.099469Z",
"structure_string": "Sr4 C8 S8 N8 O12\n1.0\n0.000000 7.226666 0.000000\n6.560040 0.000000 -4.020084\n-8.118882 0.000000 -11.236592\nSr C S N O\n4 8 8 8 12\ndirect\n0.736889 0.077442 0.945089 Sr\n0.263111 0.922558 0.054911 Sr\n0.236889 0.422558 0.554911 Sr\n0.763111 0.577442 0.445089 Sr\n0.084860 0.892592 0.813335 C\n0.915140 0.107408 0.186665 C\n0.584860 0.607408 0.686665 C\n0.415140 0.392592 0.313335 C\n0.346496 0.333031 0.964574 C\n0.653504 0.666969 0.035426 C\n0.846496 0.166969 0.535426 C\n0.153504 0.833031 0.464574 C\n0.973535 0.461708 0.823597 S\n0.026465 0.538292 0.176403 S\n0.473535 0.038292 0.676403 S\n0.526465 0.961708 0.323597 S\n0.125921 0.882856 0.698586 S\n0.874079 0.117144 0.301414 S\n0.625921 0.617144 0.801414 S\n0.374079 0.382856 0.198586 S\n0.403741 0.187272 0.971664 N\n0.596259 0.812728 0.028336 N\n0.903741 0.312728 0.528336 N\n0.096259 0.687272 0.471664 N\n0.048946 0.898757 0.897684 N\n0.951054 0.101243 0.102316 N\n0.548946 0.601243 0.602316 N\n0.451054 0.398757 0.397684 N\n0.404062 0.212297 0.657635 O\n0.595938 0.787703 0.342365 O\n0.904062 0.287703 0.842365 O\n0.095938 0.712297 0.157635 O\n0.286799 0.478905 0.958567 O\n0.713201 0.521095 0.041433 O\n0.786799 0.021095 0.541433 O\n0.213201 0.978905 0.458567 O\n0.581546 0.036931 0.765626 O\n0.418454 0.963069 0.234374 O\n0.081546 0.463069 0.734374 O\n0.918454 0.536931 0.265626 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-N-O-S-Sr",
"density": 2.175983523382707,
"density_atomic": 0.05204513042492902,
"volume": 768.5637383058696,
"volume_molar": 11.570997537774376,
"formula_full": "Sr4 C8 S8 N8 O12",
"formula_reduced": "SrC2S2N2O3",
"formula_anonymous": "AB2C2D2E3",
"energy": -283.01914017,
"energy_per_atom": -7.07547850425,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -274.77514017,
"band_gap": 2.0221,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.760000Z",
"spacegroup": 14
},
{
"id": "mp-1247699",
"created_at": "2022-09-04T14:39:16.737102Z",
"structure_string": "Sr4 Ca12 Mn16 O40\n1.0\n-0.063589 -0.004493 5.592233\n11.113241 -0.024817 -0.128926\n-0.031343 15.450588 -0.018305\nSr Ca Mn O\n4 12 16 40\ndirect\n0.008675 0.002220 0.113358 Sr\n0.981487 0.514103 0.377056 Sr\n0.512085 0.239921 0.388447 Sr\n0.510822 0.231734 0.117499 Sr\n0.023808 0.994295 0.613544 Ca\n0.958095 0.543577 0.129286 Ca\n0.965731 0.545087 0.628981 Ca\n0.979002 0.518905 0.871649 Ca\n0.009843 0.960262 0.384570 Ca\n0.010117 0.958177 0.882734 Ca\n0.544958 0.232381 0.890723 Ca\n0.523335 0.766809 0.376841 Ca\n0.517446 0.759579 0.873839 Ca\n0.483685 0.224836 0.621209 Ca\n0.500435 0.778072 0.121425 Ca\n0.506913 0.780485 0.621841 Ca\n0.510785 0.992196 0.993547 Mn\n0.512063 0.995813 0.498056 Mn\n0.466644 0.508521 0.985195 Mn\n0.466384 0.505409 0.498358 Mn\n0.046985 0.247275 0.994194 Mn\n0.031629 0.238333 0.505992 Mn\n0.992660 0.742679 0.000989 Mn\n0.999783 0.747849 0.503940 Mn\n0.941043 0.268398 0.247525 Mn\n0.914381 0.270508 0.742363 Mn\n0.008064 0.755667 0.248007 Mn\n0.007301 0.756714 0.747147 Mn\n0.526727 0.991665 0.252780 Mn\n0.523824 0.994129 0.752000 Mn\n0.502602 0.518722 0.252598 Mn\n0.502337 0.515056 0.744831 Mn\n0.195422 0.592424 0.249911 O\n0.185674 0.588667 0.753624 O\n0.716819 0.404702 0.204581 O\n0.703182 0.399990 0.681154 O\n0.825148 0.897180 0.240144 O\n0.838187 0.906171 0.735427 O\n0.661725 0.149390 0.251832 O\n0.609752 0.162080 0.753607 O\n0.709700 0.657274 0.228431 O\n0.713492 0.660751 0.725057 O\n0.295862 0.860084 0.271084 O\n0.299821 0.856185 0.771443 O\n0.301894 0.354599 0.518861 O\n0.339768 0.350790 0.997616 O\n0.293277 0.856985 0.484769 O\n0.270593 0.848180 0.981852 O\n0.761428 0.148661 0.001620 O\n0.728595 0.148585 0.511680 O\n0.689512 0.627619 0.026236 O\n0.705607 0.626436 0.521624 O\n0.772927 0.877791 0.012001 O\n0.785306 0.886510 0.516846 O\n0.241501 0.095892 0.476317 O\n0.255819 0.100563 0.969597 O\n0.188016 0.604010 0.501995 O\n0.166008 0.591067 0.996670 O\n0.589615 0.987295 0.377671 O\n0.594461 0.985490 0.873157 O\n0.530774 0.475066 0.375566 O\n0.571047 0.484800 0.869938 O\n0.459775 0.997859 0.126661 O\n0.445037 0.998159 0.626946 O\n0.068991 0.238939 0.127987 O\n0.069613 0.209039 0.633794 O\n0.073178 0.752055 0.123775 O\n0.082721 0.757164 0.626879 O\n0.992889 0.286049 0.378523 O\n0.968382 0.301416 0.873163 O\n0.943517 0.745861 0.376662 O\n0.932779 0.739320 0.874507 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.065179276586706,
"density_atomic": 0.07499307996818595,
"volume": 960.0885845806613,
"volume_molar": 8.03026194224154,
"formula_full": "Sr4 Ca12 Mn16 O40",
"formula_reduced": "SrCa3Mn4O10",
"formula_anonymous": "AB3C4D10",
"energy": -556.7978137800001,
"energy_per_atom": -7.733302969166668,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -502.62981378,
"band_gap": 0.1503000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.001381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.743000Z",
"spacegroup": 1
},
{
"id": "mp-1247640",
"created_at": "2022-09-04T14:42:27.411528Z",
"structure_string": "Sr4 Ca12 Mn16 O44\n1.0\n-0.033356 -0.005932 5.443912\n10.945648 -0.033366 -0.068510\n-0.044950 15.639816 -0.015966\nSr Ca Mn O\n4 12 16 44\ndirect\n0.995824 0.002863 0.115016 Sr\n0.001812 0.498106 0.388454 Sr\n0.512578 0.239043 0.390873 Sr\n0.493683 0.233965 0.113339 Sr\n0.990435 0.018356 0.627278 Ca\n0.972106 0.539132 0.125559 Ca\n0.995374 0.521802 0.625115 Ca\n0.006325 0.490163 0.857339 Ca\n0.995941 0.964300 0.388030 Ca\n0.015805 0.971962 0.871659 Ca\n0.502721 0.222859 0.869271 Ca\n0.502970 0.743913 0.391680 Ca\n0.500964 0.742105 0.861682 Ca\n0.513370 0.270995 0.629494 Ca\n0.506373 0.779519 0.117827 Ca\n0.509685 0.769568 0.625312 Ca\n0.507788 0.992433 0.989843 Mn\n0.494829 0.000867 0.504490 Mn\n0.467673 0.510905 0.981888 Mn\n0.499177 0.499466 0.507794 Mn\n0.020190 0.243604 0.991805 Mn\n0.006937 0.248122 0.508728 Mn\n0.992084 0.745313 0.996607 Mn\n0.004195 0.749588 0.505969 Mn\n0.931422 0.263760 0.240903 Mn\n0.007938 0.250047 0.751544 Mn\n0.010702 0.751779 0.249862 Mn\n0.001861 0.750740 0.747750 Mn\n0.518637 0.986807 0.255515 Mn\n0.501264 0.000870 0.747807 Mn\n0.515588 0.526227 0.258195 Mn\n0.507926 0.500531 0.747330 Mn\n0.209897 0.107389 0.775086 O\n0.196637 0.586260 0.251197 O\n0.225447 0.610909 0.767474 O\n0.720013 0.404804 0.212528 O\n0.798329 0.397601 0.728474 O\n0.824325 0.895259 0.240815 O\n0.785842 0.893190 0.728500 O\n0.671004 0.146178 0.243856 O\n0.706878 0.147295 0.733470 O\n0.708490 0.654312 0.217829 O\n0.716415 0.644537 0.726202 O\n0.297651 0.357954 0.773542 O\n0.296217 0.851454 0.277001 O\n0.282426 0.859833 0.768922 O\n0.280435 0.360056 0.493508 O\n0.318936 0.354596 0.988513 O\n0.279537 0.859283 0.483268 O\n0.287694 0.848800 0.976827 O\n0.737059 0.139831 0.007141 O\n0.709932 0.143675 0.521750 O\n0.686992 0.624598 0.030457 O\n0.719828 0.640851 0.520427 O\n0.781772 0.390061 0.518509 O\n0.776143 0.880866 0.013017 O\n0.784701 0.891946 0.517950 O\n0.207468 0.104921 0.481511 O\n0.241495 0.100788 0.979360 O\n0.231355 0.614923 0.490915 O\n0.161625 0.591091 0.989578 O\n0.564845 0.005026 0.379654 O\n0.584703 0.001068 0.869240 O\n0.532852 0.497784 0.379172 O\n0.588500 0.517456 0.869405 O\n0.424087 0.489246 0.628870 O\n0.450125 0.996456 0.130866 O\n0.421503 0.990040 0.625441 O\n0.043328 0.255706 0.124751 O\n0.080269 0.235555 0.632819 O\n0.078391 0.750147 0.123668 O\n0.077797 0.743493 0.626718 O\n0.002690 0.268107 0.355809 O\n0.923595 0.278999 0.878546 O\n0.935403 0.742616 0.375878 O\n0.926925 0.750557 0.872432 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
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"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.30224130335697,
"density_atomic": 0.08155495265650209,
"volume": 931.8869979619906,
"volume_molar": 7.384150887027553,
"formula_full": "Sr4 Ca12 Mn16 O44",
"formula_reduced": "SrCa3Mn4O11",
"formula_anonymous": "AB3C4D11",
"energy": -585.4705240000001,
"energy_per_atom": -7.70355952631579,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -528.554524,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 56.0006396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.639000Z",
"spacegroup": 1
},
{
"id": "mp-1247621",
"created_at": "2022-09-04T14:44:55.908779Z",
"structure_string": "Sr4 Ca12 Mn16 O48\n1.0\n-0.001541 -0.000169 5.383488\n10.869443 0.003530 -0.003124\n0.004930 15.279685 -0.000480\nSr Ca Mn O\n4 12 16 48\ndirect\n0.995593 0.013659 0.124001 Sr\n0.004407 0.486340 0.375999 Sr\n0.492261 0.233962 0.376381 Sr\n0.507739 0.266038 0.123619 Sr\n0.990740 0.022220 0.625553 Ca\n0.990709 0.522050 0.124606 Ca\n0.991445 0.522554 0.625509 Ca\n0.009260 0.477779 0.874447 Ca\n0.009291 0.977950 0.375394 Ca\n0.008555 0.977446 0.874491 Ca\n0.491111 0.226813 0.873980 Ca\n0.493197 0.730635 0.375043 Ca\n0.490870 0.728385 0.874926 Ca\n0.508889 0.273186 0.626020 Ca\n0.506803 0.769365 0.124957 Ca\n0.509130 0.771615 0.625074 Ca\n0.502658 0.997857 0.996768 Mn\n0.499404 0.998864 0.501684 Mn\n0.500596 0.501136 0.998316 Mn\n0.497342 0.502143 0.503232 Mn\n0.998972 0.251122 0.997099 Mn\n0.001028 0.248878 0.502901 Mn\n0.997552 0.747855 0.997993 Mn\n0.002448 0.752145 0.502007 Mn\n0.000000 0.250000 0.250000 Mn\n0.000000 0.250000 0.750000 Mn\n0.000000 0.750000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.502963 0.997435 0.252103 Mn\n0.499343 0.999485 0.749356 Mn\n0.497037 0.502565 0.247897 Mn\n0.500657 0.500515 0.750644 Mn\n0.213181 0.103339 0.267803 O\n0.205949 0.103948 0.770487 O\n0.215393 0.611069 0.265417 O\n0.206218 0.604112 0.770499 O\n0.786819 0.396661 0.232196 O\n0.794051 0.396051 0.729512 O\n0.784607 0.888931 0.234582 O\n0.793782 0.895888 0.729500 O\n0.716013 0.140740 0.236261 O\n0.705663 0.145855 0.729685 O\n0.712511 0.644332 0.230256 O\n0.706444 0.646108 0.729326 O\n0.283987 0.359260 0.263738 O\n0.294337 0.354144 0.770314 O\n0.287489 0.855668 0.269743 O\n0.293556 0.853892 0.770673 O\n0.286456 0.356987 0.488862 O\n0.291830 0.356499 0.977320 O\n0.292572 0.854461 0.480167 O\n0.288437 0.855239 0.979408 O\n0.713544 0.143013 0.011137 O\n0.708170 0.143500 0.522679 O\n0.707428 0.645539 0.019832 O\n0.711563 0.644760 0.520591 O\n0.795001 0.399222 0.016531 O\n0.786360 0.393406 0.521597 O\n0.784287 0.889780 0.014061 O\n0.793885 0.894914 0.521586 O\n0.204999 0.100778 0.483468 O\n0.213640 0.106593 0.978402 O\n0.215713 0.610219 0.485938 O\n0.206115 0.605086 0.978413 O\n0.576965 0.000904 0.377137 O\n0.577970 0.008777 0.872754 O\n0.551739 0.509400 0.375698 O\n0.579384 0.511695 0.874398 O\n0.423035 0.499095 0.122863 O\n0.422030 0.491223 0.627246 O\n0.448261 0.990599 0.124302 O\n0.420616 0.988304 0.625602 O\n0.054791 0.246277 0.123418 O\n0.078643 0.238522 0.626646 O\n0.073766 0.743853 0.123768 O\n0.078635 0.740952 0.626236 O\n0.945209 0.253722 0.376582 O\n0.921357 0.261478 0.873354 O\n0.926234 0.756146 0.376232 O\n0.921365 0.759048 0.873764 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
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