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{
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"results": [
{
"id": "mp-1099865",
"created_at": "2022-09-04T14:41:50.178615Z",
"structure_string": "La28 Sm4 Mn32 O80\n1.0\n0.000546 -0.007370 11.518861\n11.868387 0.004012 0.000512\n-5.928676 15.703989 -5.769860\nLa Sm Mn O\n28 4 32 80\ndirect\n0.295635 0.064366 0.112673 La\n0.297517 0.063995 0.610912 La\n0.297473 0.564709 0.611457 La\n0.797271 0.064817 0.611477 La\n0.797962 0.564777 0.111117 La\n0.797513 0.564484 0.611764 La\n0.185632 0.433976 0.387824 La\n0.185801 0.435928 0.889573 La\n0.184348 0.934947 0.386642 La\n0.186498 0.936663 0.888681 La\n0.685547 0.435520 0.388104 La\n0.685318 0.935013 0.388055 La\n0.685036 0.936191 0.888653 La\n0.046076 0.296992 0.111638 La\n0.047174 0.297523 0.611609 La\n0.047070 0.796640 0.611195 La\n0.547194 0.295918 0.111281 La\n0.547776 0.298395 0.613400 La\n0.545337 0.797610 0.112400 La\n0.547522 0.796044 0.611069 La\n0.435808 0.203130 0.388352 La\n0.438437 0.204213 0.888646 La\n0.434046 0.702177 0.386438 La\n0.435502 0.702066 0.888841 La\n0.933946 0.201605 0.386460 La\n0.933741 0.203535 0.888748 La\n0.935068 0.702983 0.387464 La\n0.935673 0.701971 0.889185 La\n0.292720 0.566114 0.110694 Sm\n0.795196 0.065106 0.110394 Sm\n0.684303 0.434793 0.890284 Sm\n0.046728 0.796249 0.111738 Sm\n0.000934 0.999048 0.001508 Mn\n0.001017 0.000140 0.499543 Mn\n0.000583 0.500868 0.000676 Mn\n0.000979 0.499621 0.499508 Mn\n0.501601 0.000079 0.000872 Mn\n0.500630 0.999797 0.499487 Mn\n0.501252 0.501447 0.001411 Mn\n0.500960 0.499795 0.499740 Mn\n0.251811 0.251774 0.001412 Mn\n0.250472 0.249355 0.499300 Mn\n0.250166 0.750691 0.001037 Mn\n0.250925 0.749748 0.499473 Mn\n0.750948 0.249725 0.000655 Mn\n0.750878 0.250040 0.500079 Mn\n0.752427 0.750894 0.001196 Mn\n0.750605 0.749773 0.499428 Mn\n0.102568 0.097238 0.247078 Mn\n0.108045 0.100918 0.750842 Mn\n0.107929 0.600151 0.248456 Mn\n0.107389 0.599389 0.750553 Mn\n0.608205 0.098883 0.249006 Mn\n0.607785 0.101033 0.750456 Mn\n0.603637 0.599009 0.247515 Mn\n0.608497 0.599468 0.752475 Mn\n0.356079 0.401066 0.247943 Mn\n0.359084 0.400554 0.750748 Mn\n0.353939 0.897775 0.248057 Mn\n0.357622 0.900766 0.750442 Mn\n0.856483 0.399072 0.248953 Mn\n0.855848 0.400343 0.751968 Mn\n0.857004 0.899572 0.246739 Mn\n0.857908 0.900676 0.750915 Mn\n0.108771 0.116088 0.472174 O\n0.108578 0.117504 0.973526 O\n0.108842 0.616783 0.472808 O\n0.109622 0.617865 0.975709 O\n0.609008 0.116051 0.472317 O\n0.609226 0.116329 0.973436 O\n0.609184 0.617158 0.473798 O\n0.610239 0.614915 0.971776 O\n0.138299 0.386773 0.029786 O\n0.136522 0.383545 0.526844 O\n0.133932 0.881292 0.031684 O\n0.135771 0.883157 0.525351 O\n0.633542 0.381541 0.024552 O\n0.635753 0.383124 0.526510 O\n0.639076 0.886024 0.029305 O\n0.636522 0.883944 0.526438 O\n0.358698 0.105952 0.472723 O\n0.360600 0.108400 0.974074 O\n0.359381 0.606604 0.473335 O\n0.359233 0.607414 0.973794 O\n0.859636 0.107259 0.473765 O\n0.858423 0.105040 0.975034 O\n0.859389 0.606778 0.473136 O\n0.854805 0.602078 0.969794 O\n0.384716 0.400325 0.031127 O\n0.385487 0.391641 0.524845 O\n0.384371 0.894303 0.026702 O\n0.386823 0.892858 0.526961 O\n0.884271 0.392932 0.025152 O\n0.886074 0.393204 0.526541 O\n0.888552 0.897231 0.033878 O\n0.885571 0.892190 0.524912 O\n0.110428 0.125532 0.142216 O\n0.105941 0.122608 0.641335 O\n0.112486 0.625813 0.141598 O\n0.105889 0.622588 0.641650 O\n0.614852 0.122889 0.142280 O\n0.605816 0.123218 0.641179 O\n0.613256 0.624462 0.141781 O\n0.606521 0.621114 0.642703 O\n0.463783 0.378060 0.357343 O\n0.472331 0.377967 0.858105 O\n0.461687 0.877219 0.357993 O\n0.464508 0.877234 0.859356 O\n0.964132 0.376835 0.358308 O\n0.969115 0.376704 0.859063 O\n0.964045 0.877645 0.356719 O\n0.965904 0.877746 0.860089 O\n0.359920 0.266766 0.142121 O\n0.357084 0.268947 0.641438 O\n0.360087 0.765446 0.141772 O\n0.356020 0.769149 0.641577 O\n0.855701 0.266409 0.140638 O\n0.854135 0.269932 0.642176 O\n0.867536 0.766254 0.142338 O\n0.856398 0.769213 0.641773 O\n0.211785 0.228009 0.356697 O\n0.218733 0.232248 0.859155 O\n0.214995 0.731481 0.358143 O\n0.213973 0.731743 0.859388 O\n0.714467 0.231170 0.358162 O\n0.715324 0.233425 0.859281 O\n0.711608 0.729865 0.357279 O\n0.716619 0.733702 0.859809 O\n0.425464 0.065181 0.250091 O\n0.424806 0.067826 0.750186 O\n0.417510 0.568253 0.244273 O\n0.424037 0.568057 0.750005 O\n0.917307 0.068144 0.244570 O\n0.924670 0.068061 0.750553 O\n0.925844 0.566205 0.249634 O\n0.923939 0.566500 0.750574 O\n0.174056 0.432774 0.249923 O\n0.175878 0.432677 0.750415 O\n0.167892 0.927809 0.244568 O\n0.174388 0.932938 0.750238 O\n0.673450 0.433197 0.249542 O\n0.673753 0.432215 0.756140 O\n0.675449 0.931986 0.250044 O\n0.674484 0.933326 0.749754 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"La",
"Sm",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sm",
"density": 5.823822790859657,
"density_atomic": 0.06708075519974703,
"volume": 2146.6663511943148,
"volume_molar": 8.97744925808872,
"formula_full": "La28 Sm4 Mn32 O80",
"formula_reduced": "La7SmMn8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1267.79200261,
"energy_per_atom": -8.804111129236112,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1159.45600261,
"band_gap": 0.0363999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 159.0160936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.909000Z",
"spacegroup": 1
},
{
"id": "mp-1223701",
"created_at": "2022-09-04T14:41:51.457790Z",
"structure_string": "K1 Rb1 Mn2 Ga4 P6 H8 O28\n1.0\n6.530511 5.177933 -2.167640\n6.530511 -5.177933 -2.167640\n-0.004582 0.000000 -8.980993\nK Rb Mn Ga P H O\n1 1 2 4 6 8 28\ndirect\n0.360376 0.639624 0.250000 K\n0.639363 0.360637 0.750000 Rb\n0.717448 0.282552 0.250000 Mn\n0.282451 0.717549 0.750000 Mn\n0.754911 0.904034 0.071531 Ga\n0.095966 0.245089 0.428469 Ga\n0.245181 0.095799 0.928705 Ga\n0.904201 0.754819 0.571295 Ga\n0.000400 0.999600 0.750000 P\n0.000556 0.999444 0.250000 P\n0.836493 0.583249 0.324588 P\n0.416751 0.163507 0.175412 P\n0.162588 0.417045 0.675194 P\n0.582955 0.837412 0.824806 P\n0.466535 0.219535 0.503549 H\n0.780465 0.533465 0.996451 H\n0.533205 0.780155 0.495894 H\n0.219845 0.466795 0.004106 H\n0.620589 0.077979 0.548575 H\n0.922021 0.379411 0.951425 H\n0.379224 0.921557 0.451108 H\n0.078443 0.620776 0.048892 H\n0.774269 0.680206 0.460961 O\n0.319794 0.225731 0.039039 O\n0.225444 0.320385 0.538609 O\n0.679615 0.774556 0.961391 O\n0.700035 0.502139 0.323150 O\n0.497861 0.299965 0.176850 O\n0.298062 0.499376 0.676273 O\n0.500624 0.701938 0.823727 O\n0.587447 0.192667 0.492014 O\n0.807333 0.412553 0.007986 O\n0.412387 0.806364 0.506549 O\n0.193636 0.587613 0.993451 O\n0.005486 0.461591 0.338860 O\n0.538409 0.994514 0.161140 O\n0.993164 0.538001 0.661361 O\n0.461999 0.006836 0.838639 O\n0.849778 0.031504 0.884069 O\n0.968496 0.150222 0.615931 O\n0.151643 0.967026 0.116230 O\n0.032974 0.848357 0.383770 O\n0.881076 0.702880 0.163982 O\n0.297120 0.118924 0.336018 O\n0.118962 0.296970 0.835809 O\n0.703030 0.881038 0.664191 O\n0.024801 0.834173 0.696847 O\n0.165827 0.975199 0.803153 O\n0.975737 0.164978 0.303191 O\n0.835022 0.024263 0.196809 O\n",
"nsites": 50,
"nelements": 7,
"elements": [
"K",
"Rb",
"Mn",
"Ga",
"P",
"H",
"O"
],
"chemical_system": "Ga-H-K-Mn-O-P-Rb",
"density": 3.157792733735995,
"density_atomic": 0.08230733116293733,
"volume": 607.4793009752551,
"volume_molar": 7.316651718518784,
"formula_full": "K1 Rb1 Mn2 Ga4 P6 H8 O28",
"formula_reduced": "KRbMn2Ga4P6(H2O7)4",
"formula_anonymous": "ABC2D4E6F8G28",
"energy": -344.95148328,
"energy_per_atom": -6.8990296656,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -322.37948328,
"band_gap": 3.3545,
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"is_magnetic": true,
"total_magnetization": 10.0014863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.145000Z",
"spacegroup": 5
},
{
"id": "mp-5026",
"created_at": "2022-09-04T14:41:53.946188Z",
"structure_string": "Mg8 Si8 O24\n1.0\n5.380032 0.000000 0.000000\n0.000000 8.858710 0.000000\n0.000000 0.000000 9.366081\nMg Si O\n8 8 24\ndirect\n0.250000 0.901753 0.000000 Mg\n0.750000 0.598247 0.500000 Mg\n0.750000 0.098247 0.000000 Mg\n0.250000 0.401753 0.500000 Mg\n0.750000 0.738124 0.000000 Mg\n0.250000 0.761876 0.500000 Mg\n0.250000 0.261876 0.000000 Mg\n0.750000 0.238124 0.500000 Mg\n0.935597 0.909334 0.292040 Si\n0.435597 0.590666 0.207960 Si\n0.564403 0.909334 0.707960 Si\n0.064403 0.590666 0.792040 Si\n0.064403 0.090666 0.707960 Si\n0.564403 0.409334 0.792040 Si\n0.435597 0.090666 0.292040 Si\n0.935597 0.409334 0.207960 Si\n0.712368 0.525175 0.151491 O\n0.212368 0.974825 0.348509 O\n0.787632 0.525175 0.848509 O\n0.287632 0.974825 0.651491 O\n0.287632 0.474825 0.848509 O\n0.787632 0.025175 0.651491 O\n0.212368 0.474825 0.151491 O\n0.712368 0.025175 0.348509 O\n0.931939 0.252367 0.121880 O\n0.431939 0.247633 0.378120 O\n0.568061 0.252367 0.878120 O\n0.068061 0.247633 0.621880 O\n0.068061 0.747633 0.878120 O\n0.568061 0.752367 0.621880 O\n0.431939 0.747633 0.121880 O\n0.931939 0.752367 0.378120 O\n0.922923 0.906133 0.117998 O\n0.422923 0.593867 0.382002 O\n0.577077 0.906133 0.882002 O\n0.077077 0.593867 0.617998 O\n0.077077 0.093867 0.882002 O\n0.577077 0.406133 0.617998 O\n0.422923 0.093867 0.117998 O\n0.922923 0.406133 0.382002 O\n",
"nsites": 40,
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"elements": [
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"Si",
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],
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"density": 2.98751890242804,
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"volume": 446.38876242009707,
"volume_molar": 6.720539902440057,
"formula_full": "Mg8 Si8 O24",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -304.10555853,
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"updated_at": "2021-11-28T01:35:34.889000Z",
"spacegroup": 60
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{
"id": "mp-7251",
"created_at": "2022-09-04T14:41:52.722547Z",
"structure_string": "Ba2 Y1 Nb1 O6\n1.0\n0.000000 4.282407 4.282407\n4.282407 0.000000 4.282407\n4.282407 4.282407 0.000000\nBa Y Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Nb\n0.736633 0.736633 0.263367 O\n0.736633 0.263367 0.736633 O\n0.263367 0.736633 0.263367 O\n0.736633 0.263367 0.263367 O\n0.263367 0.263367 0.736633 O\n0.263367 0.736633 0.736633 O\n",
"nsites": 10,
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"elements": [
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"Y",
"Nb",
"O"
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"density": 5.8406097289002,
"density_atomic": 0.06366579749261499,
"volume": 157.07020714159697,
"volume_molar": 9.45898896609054,
"formula_full": "Ba2 Y1 Nb1 O6",
"formula_reduced": "Ba2YNbO6",
"formula_anonymous": "ABC2D6",
"energy": -84.58298908,
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"total_magnetization": 6e-07,
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"updated_at": "2021-11-28T01:35:27.120000Z",
"spacegroup": 225
},
{
"id": "mp-849371",
"created_at": "2022-09-04T14:41:51.468260Z",
"structure_string": "Cd4 Sn4 O12\n1.0\n5.554034 0.000000 0.000000\n0.000000 5.677873 0.000000\n0.000000 0.000000 8.035688\nCd Sn O\n4 4 12\ndirect\n0.012110 0.952657 0.750000 Cd\n0.487890 0.452657 0.750000 Cd\n0.512110 0.547343 0.250000 Cd\n0.987890 0.047343 0.250000 Cd\n0.000000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.113545 0.449254 0.250000 O\n0.194195 0.197268 0.561222 O\n0.194195 0.197268 0.938778 O\n0.305805 0.697268 0.561222 O\n0.305805 0.697268 0.938778 O\n0.386455 0.949254 0.250000 O\n0.613545 0.050746 0.750000 O\n0.694195 0.302732 0.061222 O\n0.694195 0.302732 0.438778 O\n0.805805 0.802732 0.061222 O\n0.805805 0.802732 0.438778 O\n0.886455 0.550746 0.750000 O\n",
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"density": 7.3161318912572995,
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"volume": 253.40622215518138,
"volume_molar": 7.630239696391665,
"formula_full": "Cd4 Sn4 O12",
"formula_reduced": "CdSnO3",
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"updated_at": "2021-11-28T01:35:39.077000Z",
"spacegroup": 62
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{
"id": "mp-556005",
"created_at": "2022-09-04T14:41:50.196962Z",
"structure_string": "Zn8 S8\n1.0\n1.926100 -3.336104 0.000000\n1.926100 3.336104 0.000000\n0.000000 0.000000 25.217226\nZn S\n8 8\ndirect\n0.333333 0.666667 0.125037 Zn\n0.000000 0.000000 0.000051 Zn\n0.666667 0.333333 0.625029 Zn\n0.666667 0.333333 0.875044 Zn\n0.000000 0.000000 0.750044 Zn\n0.333333 0.666667 0.375052 Zn\n0.000000 0.000000 0.500036 Zn\n0.666667 0.333333 0.250029 Zn\n0.666667 0.333333 0.343802 S\n0.666667 0.333333 0.968797 S\n0.333333 0.666667 0.218728 S\n0.000000 0.000000 0.593721 S\n0.000000 0.000000 0.093755 S\n0.000000 0.000000 0.843752 S\n0.333333 0.666667 0.468758 S\n0.666667 0.333333 0.718764 S\n",
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{
"id": "mp-1031455",
"created_at": "2022-09-04T14:41:46.960946Z",
"structure_string": "Mg6 V1 C1 O8\n1.0\n8.565260 0.000000 0.000000\n0.000000 4.250426 0.000000\n0.000000 0.000000 4.250426\nMg V C O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247037 0.000000 0.500000 Mg\n0.752963 0.000000 0.500000 Mg\n0.247037 0.500000 0.000000 Mg\n0.752963 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 C\n0.251158 0.000000 0.000000 O\n0.748842 0.000000 0.000000 O\n0.252517 0.500000 0.500000 O\n0.747483 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"C",
"O"
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"density": 3.613986847039222,
"density_atomic": 0.10339856536777081,
"volume": 154.74102511084914,
"volume_molar": 5.824201466026426,
"formula_full": "Mg6 V1 C1 O8",
"formula_reduced": "Mg6VCO8",
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