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{
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"results": [
{
"id": "mp-1004038",
"created_at": "2022-09-04T14:41:07.233880Z",
"structure_string": "Ca4 Mn8 O16\n1.0\n5.793220 0.000000 0.000000\n0.000000 5.689166 0.000000\n0.000000 0.397326 10.945710\nCa Mn O\n4 8 16\ndirect\n0.580231 0.268389 0.094512 Ca\n0.419769 0.731611 0.905488 Ca\n0.919769 0.268389 0.594512 Ca\n0.080231 0.731611 0.405488 Ca\n0.045160 0.638662 0.124670 Mn\n0.087235 0.134462 0.150344 Mn\n0.912765 0.865538 0.849656 Mn\n0.954840 0.361338 0.875330 Mn\n0.587235 0.865538 0.349656 Mn\n0.545160 0.361338 0.375330 Mn\n0.454840 0.638662 0.624670 Mn\n0.412765 0.134462 0.650344 Mn\n0.904622 0.878819 0.225549 O\n0.893969 0.381101 0.211436 O\n0.106031 0.618899 0.788564 O\n0.095378 0.121181 0.774451 O\n0.393969 0.618899 0.288564 O\n0.404622 0.121181 0.274451 O\n0.595378 0.878819 0.725549 O\n0.606031 0.381101 0.711436 O\n0.224016 0.896604 0.053221 O\n0.216928 0.394559 0.039875 O\n0.783072 0.605441 0.960125 O\n0.775984 0.103396 0.946779 O\n0.275984 0.896604 0.553221 O\n0.283072 0.394559 0.539875 O\n0.716928 0.605441 0.460125 O\n0.724016 0.103396 0.446779 O\n",
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"elements": [
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"O"
],
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"density": 3.939238222858905,
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"volume": 360.7551709348021,
"volume_molar": 7.7589943545258535,
"formula_full": "Ca4 Mn8 O16",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -226.47687386,
"energy_per_atom": -8.088459780714286,
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"band_gap": 1.2163,
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"is_magnetic": true,
"total_magnetization": 32.0001087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.817000Z",
"spacegroup": 14
},
{
"id": "mp-1192103",
"created_at": "2022-09-04T14:41:10.446256Z",
"structure_string": "Fe4 Si4 O16\n1.0\n5.359890 0.000000 0.000000\n0.000000 7.240831 0.000000\n0.000000 6.644034 9.362979\nFe Si O\n4 4 16\ndirect\n0.316976 0.290857 0.950590 Fe\n0.183024 0.290857 0.450590 Fe\n0.683024 0.709143 0.049410 Fe\n0.816976 0.709143 0.549410 Fe\n0.311079 0.787696 0.678904 Si\n0.188921 0.787696 0.178904 Si\n0.688921 0.212304 0.321096 Si\n0.811079 0.212304 0.821096 Si\n0.235473 0.040806 0.635697 O\n0.264527 0.040806 0.135697 O\n0.764527 0.959194 0.364303 O\n0.735473 0.959194 0.864303 O\n0.766419 0.399634 0.648316 O\n0.733581 0.399634 0.148316 O\n0.233581 0.600366 0.351684 O\n0.266419 0.600366 0.851684 O\n0.352106 0.726052 0.085517 O\n0.147894 0.726052 0.585517 O\n0.647894 0.273948 0.914483 O\n0.852106 0.273948 0.414483 O\n0.393888 0.218406 0.356343 O\n0.106112 0.218406 0.856343 O\n0.606112 0.781594 0.643657 O\n0.893888 0.781594 0.143657 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 2.703967271068733,
"density_atomic": 0.06604697088289353,
"volume": 363.37775493979706,
"volume_molar": 9.117966622084346,
"formula_full": "Fe4 Si4 O16",
"formula_reduced": "FeSiO4",
"formula_anonymous": "ABC4",
"energy": -184.61617603,
"energy_per_atom": -7.692340667916667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -164.60017603,
"band_gap": 0.6887,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.975000Z",
"spacegroup": 14
},
{
"id": "mp-1201294",
"created_at": "2022-09-04T14:41:15.342054Z",
"structure_string": "Cu4 P4 N4 O20\n1.0\n7.628413 0.000000 0.000000\n0.000000 7.937779 0.000000\n0.000000 1.639344 8.497373\nCu P N O\n4 4 4 20\ndirect\n0.727107 0.587619 0.013668 Cu\n0.227107 0.912381 0.986332 Cu\n0.272893 0.412381 0.986332 Cu\n0.772893 0.087619 0.013668 Cu\n0.531702 0.822907 0.196346 P\n0.031702 0.677093 0.803654 P\n0.468298 0.177093 0.803654 P\n0.968298 0.322907 0.196346 P\n0.306987 0.627098 0.435277 N\n0.806987 0.872902 0.564723 N\n0.693013 0.372902 0.564723 N\n0.193013 0.127098 0.435277 N\n0.865991 0.563036 0.842392 O\n0.365991 0.936964 0.157608 O\n0.134009 0.436964 0.157608 O\n0.634009 0.063036 0.842392 O\n0.513287 0.719506 0.370632 O\n0.013287 0.780494 0.629368 O\n0.486713 0.280494 0.629368 O\n0.986713 0.219506 0.370632 O\n0.533751 0.696829 0.079011 O\n0.033751 0.803171 0.920989 O\n0.466249 0.303171 0.920989 O\n0.966249 0.196829 0.079011 O\n0.701379 0.928059 0.196053 O\n0.201379 0.571941 0.803947 O\n0.298621 0.071941 0.803947 O\n0.798621 0.428059 0.196053 O\n0.691029 0.827855 0.644711 O\n0.191029 0.672145 0.355289 O\n0.308971 0.172145 0.355289 O\n0.808971 0.327855 0.644711 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Cu",
"P",
"N",
"O"
],
"chemical_system": "Cu-N-O-P",
"density": 2.4336415519685453,
"density_atomic": 0.06219165226407372,
"volume": 514.5385085465152,
"volume_molar": 9.683197890336182,
"formula_full": "Cu4 P4 N4 O20",
"formula_reduced": "CuPNO5",
"formula_anonymous": "ABCD5",
"energy": -216.62574349,
"energy_per_atom": -6.7695544840625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -202.88574349,
"band_gap": 0.355,
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"is_magnetic": true,
"total_magnetization": 4.0023061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.212000Z",
"spacegroup": 14
},
{
"id": "mp-1040472",
"created_at": "2022-09-04T14:41:07.248392Z",
"structure_string": "K1 W1 O3\n1.0\n4.017149 0.000000 0.000000\n0.000000 4.017149 0.000000\n0.000000 0.000000 4.017149\nK W O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 W\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"W",
"O"
],
"chemical_system": "K-O-W",
"density": 6.940053084185971,
"density_atomic": 0.07712873047611368,
"volume": 64.82668610173054,
"volume_molar": 7.807908574179141,
"formula_full": "K1 W1 O3",
"formula_reduced": "KWO3",
"formula_anonymous": "ABC3",
"energy": -39.601825940000005,
"energy_per_atom": -7.920365188000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.10282594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9996199,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.451000Z",
"spacegroup": 221
},
{
"id": "mp-1205830",
"created_at": "2022-09-04T14:41:07.253268Z",
"structure_string": "W1 Br6 N2\n1.0\n0.000000 5.306783 5.306783\n5.306783 0.000000 5.306783\n5.306783 5.306783 0.000000\nW Br N\n1 6 2\ndirect\n0.000000 0.000000 0.000000 W\n0.766707 0.233293 0.233293 Br\n0.233293 0.766707 0.766707 Br\n0.233293 0.766707 0.233293 Br\n0.766707 0.233293 0.766707 Br\n0.233293 0.233293 0.766707 Br\n0.766707 0.766707 0.233293 Br\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n",
"nsites": 9,
"nelements": 3,
"elements": [
"W",
"Br",
"N"
],
"chemical_system": "Br-N-W",
"density": 3.840408946985307,
"density_atomic": 0.030110538745272353,
"volume": 298.89867053318955,
"volume_molar": 20.000109632530354,
"formula_full": "W1 Br6 N2",
"formula_reduced": "W(Br3N)2",
"formula_anonymous": "AB2C6",
"energy": -36.33495389,
"energy_per_atom": -4.037217098888889,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -32.40895389,
"band_gap": 0.873,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9998202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.792000Z",
"spacegroup": 225
},
{
"id": "mp-1194415",
"created_at": "2022-09-04T14:41:10.707604Z",
"structure_string": "K6 Mn4 O16\n1.0\n0.000000 -5.874992 0.000000\n-7.401539 0.000000 2.955467\n-0.045665 0.000000 -9.936733\nK Mn O\n6 4 16\ndirect\n0.750000 0.147531 0.541588 K\n0.250000 0.852469 0.458412 K\n0.750000 0.332010 0.953685 K\n0.250000 0.667990 0.046315 K\n0.750000 0.795535 0.787145 K\n0.250000 0.204465 0.212855 K\n0.250000 0.075097 0.835486 Mn\n0.750000 0.924903 0.164514 Mn\n0.250000 0.447301 0.650446 Mn\n0.750000 0.552699 0.349554 Mn\n0.250000 0.597212 0.576764 O\n0.750000 0.402788 0.423236 O\n0.250000 0.246623 0.524482 O\n0.750000 0.753377 0.475518 O\n0.024189 0.471636 0.750718 O\n0.524189 0.528364 0.249282 O\n0.975811 0.528364 0.249282 O\n0.475811 0.471636 0.750718 O\n0.250000 0.279855 0.964700 O\n0.750000 0.720145 0.035300 O\n0.250000 0.925665 0.914642 O\n0.750000 0.074335 0.085358 O\n0.020429 0.050165 0.732291 O\n0.520429 0.949835 0.267709 O\n0.979571 0.949835 0.267709 O\n0.479571 0.050165 0.732291 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"K",
"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 2.7248434960684733,
"density_atomic": 0.06006261016668073,
"volume": 432.8816201601458,
"volume_molar": 10.026438650081738,
"formula_full": "K6 Mn4 O16",
"formula_reduced": "K3Mn2O8",
"formula_anonymous": "A2B3C8",
"energy": -164.17868738,
"energy_per_atom": -6.31456489923077,
"energy_above_hull": null,
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"energy_uncorrected": -146.51468738,
"band_gap": 0.1263999999999999,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.433000Z",
"spacegroup": 11
},
{
"id": "mp-753745",
"created_at": "2022-09-04T14:41:14.237625Z",
"structure_string": "Cr4 P4 O16\n1.0\n9.284466 -0.001059 -0.253770\n0.904995 5.498509 -0.030457\n-1.736790 -1.097847 6.127509\nCr P O\n4 4 16\ndirect\n0.196538 0.699032 0.912937 Cr\n0.433239 0.205826 0.164624 Cr\n0.566833 0.794027 0.835372 Cr\n0.803293 0.300973 0.086959 Cr\n0.095718 0.161327 0.851582 P\n0.471869 0.343169 0.713602 P\n0.528096 0.656849 0.286399 P\n0.904282 0.838702 0.148443 P\n0.149287 0.359146 0.768183 O\n0.081623 0.906465 0.695986 O\n0.044853 0.739865 0.070825 O\n0.236082 0.068873 0.050430 O\n0.456762 0.148167 0.847968 O\n0.437804 0.232149 0.473824 O\n0.377577 0.600437 0.759788 O\n0.362844 0.570007 0.183014 O\n0.637169 0.430004 0.816975 O\n0.622460 0.399582 0.240240 O\n0.562197 0.767891 0.526186 O\n0.543276 0.851795 0.152046 O\n0.763932 0.931148 0.949587 O\n0.955194 0.260176 0.929238 O\n0.918356 0.093563 0.303953 O\n0.850714 0.640826 0.231838 O\n",
"nsites": 24,
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"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 3.1455427835764644,
"density_atomic": 0.07733508284648452,
"volume": 310.3378068093837,
"volume_molar": 7.787074815649147,
"formula_full": "Cr4 P4 O16",
"formula_reduced": "CrPO4",
"formula_anonymous": "ABC4",
"energy": -200.21247312,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:18.560000Z",
"spacegroup": 2
},
{
"id": "mp-1032501",
"created_at": "2022-09-04T14:41:10.714893Z",
"structure_string": "Rb1 Mg6 Mn1 O8\n1.0\n9.072352 0.000000 0.000000\n0.000000 4.461559 0.000000\n0.000000 0.000000 4.461559\nRb Mg Mn O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.269063 -0.000000 0.500000 Mg\n0.730937 0.000000 0.500000 Mg\n0.269063 0.500000 0.000000 Mg\n0.730937 0.500000 -0.000000 Mg\n0.000000 -0.000000 -0.000000 Mn\n0.257520 -0.000000 -0.000000 O\n0.742480 0.000000 0.000000 O\n0.281395 0.500000 0.500000 O\n0.718605 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",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O-Rb",
"density": 3.8088912125331786,
"density_atomic": 0.08859858982062979,
"volume": 180.58978176054976,
"volume_molar": 6.797106784873196,
"formula_full": "Rb1 Mg6 Mn1 O8",
"formula_reduced": "RbMg6MnO8",
"formula_anonymous": "ABC6D8",
"energy": -97.51708373,
"energy_per_atom": -6.094817733125,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:17.701000Z",
"spacegroup": 123
},
{
"id": "mp-777792",
"created_at": "2022-09-04T14:41:14.240760Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n5.257327 0.000000 0.000000\n0.025268 9.109779 0.000000\n0.196673 0.292241 10.515528\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.146558 0.174554 0.667808 Li\n0.186661 0.160709 0.167571 Li\n0.321118 0.331434 0.417793 Li\n0.336417 0.325771 0.917607 Li\n0.646615 0.674247 0.667932 Li\n0.688285 0.660339 0.167949 Li\n0.819600 0.831943 0.417998 Li\n0.835913 0.825912 0.918024 Li\n0.177953 0.498431 0.133218 Mn\n0.158578 0.838271 0.633744 Mn\n0.331260 0.663955 0.383572 Mn\n0.331699 0.998181 0.883461 Mn\n0.660677 0.337425 0.630703 Mn\n0.678882 0.999697 0.134336 Mn\n0.830910 0.497827 0.883196 Mn\n0.835197 0.161905 0.382255 Fe\n0.173714 0.829481 0.126248 B\n0.157465 0.501384 0.625647 B\n0.333836 0.999302 0.377341 B\n0.328207 0.667137 0.875789 B\n0.673350 0.329489 0.126726 B\n0.657898 0.001298 0.624534 B\n0.836679 0.495799 0.374926 B\n0.828208 0.167176 0.875647 B\n0.096920 0.481237 0.345148 O\n0.089643 0.179166 0.861077 O\n0.174057 0.788868 0.845394 O\n0.194786 0.876108 0.416982 O\n0.216903 0.135351 0.362851 O\n0.217166 0.535170 0.917772 O\n0.266412 0.364176 0.610971 O\n0.289677 0.964972 0.096452 O\n0.302911 0.626987 0.595720 O\n0.322401 0.710619 0.166955 O\n0.413444 0.314607 0.111854 O\n0.405430 0.016561 0.666058 O\n0.594823 0.987953 0.348233 O\n0.589428 0.679303 0.861182 O\n0.674200 0.288654 0.845004 O\n0.696244 0.373021 0.415329 O\n0.723394 0.632872 0.361777 O\n0.717552 0.035129 0.917828 O\n0.788583 0.464913 0.095947 O\n0.765716 0.863540 0.610848 O\n0.803661 0.126305 0.593779 O\n0.822137 0.210888 0.167876 O\n0.913465 0.815224 0.111976 O\n0.904766 0.516112 0.666556 O\n",
"nsites": 48,
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"elements": [
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"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1864558591317516,
"density_atomic": 0.09530974804499359,
"volume": 503.62109841419664,
"volume_molar": 6.318494050741885,
"formula_full": "Li8 Mn7 Fe1 B8 O24",
"formula_reduced": "Li8Mn7Fe(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -379.67758251,
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"energy_uncorrected": -349.25758251,
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"updated_at": "2021-11-28T01:35:08.723000Z",
"spacegroup": 1
},
{
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{
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}