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{
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"results": [
{
"id": "mp-1213808",
"created_at": "2022-09-04T14:42:23.404115Z",
"structure_string": "Ce4 Fe4 B16\n1.0\n0.000000 0.000000 3.465702\n5.945760 0.000000 0.000000\n0.000000 11.523509 0.000000\nCe Fe B\n4 4 16\ndirect\n0.500000 0.373376 0.149832 Ce\n0.500000 0.626624 0.850168 Ce\n0.500000 0.126624 0.649832 Ce\n0.500000 0.873376 0.350168 Ce\n0.500000 0.366044 0.410373 Fe\n0.500000 0.633956 0.589627 Fe\n0.500000 0.133956 0.910373 Fe\n0.500000 0.866044 0.089627 Fe\n0.000000 0.110110 0.045028 B\n0.000000 0.889890 0.954972 B\n0.000000 0.389890 0.545028 B\n0.000000 0.610110 0.454972 B\n0.000000 0.142133 0.466564 B\n0.000000 0.857867 0.533436 B\n0.000000 0.357867 0.966564 B\n0.000000 0.642133 0.033436 B\n0.000000 0.023646 0.188656 B\n0.000000 0.976354 0.811344 B\n0.000000 0.476354 0.688656 B\n0.000000 0.523646 0.311344 B\n0.000000 0.221007 0.316295 B\n0.000000 0.778993 0.683705 B\n0.000000 0.278993 0.816295 B\n0.000000 0.721007 0.183705 B\n",
"nsites": 24,
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"elements": [
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"B"
],
"chemical_system": "B-Ce-Fe",
"density": 6.691076646901449,
"density_atomic": 0.10107131226566576,
"volume": 237.45610363617365,
"volume_molar": 5.9583086684091064,
"formula_full": "Ce4 Fe4 B16",
"formula_reduced": "CeFeB4",
"formula_anonymous": "ABC4",
"energy": -177.82684268,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.7924004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.172000Z",
"spacegroup": 55
},
{
"id": "mp-1046486",
"created_at": "2022-09-04T14:42:22.430511Z",
"structure_string": "Ta4 Cr2 O16\n1.0\n2.909923 9.885588 0.000000\n-2.909923 9.885588 0.000000\n0.000000 0.162803 4.979457\nTa Cr O\n4 2 16\ndirect\n0.671018 0.073944 0.246832 Ta\n0.926056 0.328982 0.253168 Ta\n0.328982 0.926056 0.753168 Ta\n0.073944 0.671018 0.746832 Ta\n0.347647 0.652353 0.250000 Cr\n0.652353 0.347647 0.750000 Cr\n0.774246 0.107935 0.914226 O\n0.892065 0.225754 0.585774 O\n0.225754 0.892065 0.085774 O\n0.107935 0.774246 0.414226 O\n0.570600 0.327991 0.420572 O\n0.672009 0.429400 0.079428 O\n0.429400 0.672009 0.579428 O\n0.327991 0.570600 0.920572 O\n0.761889 0.917906 0.575650 O\n0.082094 0.238111 0.924350 O\n0.241674 0.388245 0.646138 O\n0.611755 0.758326 0.853862 O\n0.758326 0.611755 0.353862 O\n0.388245 0.241674 0.146138 O\n0.917906 0.761889 0.075650 O\n0.238111 0.082094 0.424350 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"O"
],
"chemical_system": "Cr-O-Ta",
"density": 6.281912571340328,
"density_atomic": 0.07679389490435197,
"volume": 286.4811066999708,
"volume_molar": 7.841952498308196,
"formula_full": "Ta4 Cr2 O16",
"formula_reduced": "Ta2CrO8",
"formula_anonymous": "AB2C8",
"energy": -198.4853642,
"energy_per_atom": -9.02206200909091,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -183.4953642,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.857000Z",
"spacegroup": 15
},
{
"id": "mp-1301359",
"created_at": "2022-09-04T14:42:23.423600Z",
"structure_string": "Li6 Co4 Ni2 O12\n1.0\n0.000069 -1.491845 2.441416\n-3.386178 -4.016263 -2.456922\n8.389863 -8.071598 -4.944293\nLi Co Ni O\n6 4 2 12\ndirect\n0.498712 0.669685 0.159098 Li\n0.998711 0.163764 0.672922 Li\n0.498570 0.987792 0.504844 Li\n0.998598 0.495776 0.992204 Li\n0.998142 0.835945 0.330505 Li\n0.497868 0.334577 0.837272 Li\n0.499805 0.499344 0.498104 Co\n0.998179 0.997151 0.998447 Co\n0.999173 0.332183 0.334711 Co\n0.497428 0.831896 0.833972 Co\n0.998136 0.664296 0.666579 Ni\n0.499206 0.165347 0.164057 Ni\n0.000260 0.723981 0.495673 O\n0.498531 0.223720 0.999352 O\n0.499290 0.113239 0.336704 O\n0.996330 0.607071 0.832597 O\n0.999187 0.401589 0.184094 O\n0.495656 0.900339 0.676881 O\n0.999171 0.925634 0.156854 O\n0.500635 0.431125 0.652302 O\n0.499512 0.550234 0.340244 O\n0.997742 0.055142 0.841531 O\n0.999556 0.276665 0.488977 O\n0.497826 0.773514 0.990854 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.759290887761128,
"density_atomic": 0.11723170816766197,
"volume": 204.72276976187857,
"volume_molar": 5.136955567846268,
"formula_full": "Li6 Co4 Ni2 O12",
"formula_reduced": "Li3Co2NiO6",
"formula_anonymous": "AB2C3D6",
"energy": -150.61649928000003,
"energy_per_atom": -6.275687470000001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -130.73849928,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.599000Z",
"spacegroup": 11
},
{
"id": "mp-1215203",
"created_at": "2022-09-04T14:42:23.577802Z",
"structure_string": "Zr4 V4 Cu4\n1.0\n2.552871 -4.523106 0.000000\n2.552871 4.523106 0.000000\n0.000000 0.000000 8.461914\nZr V Cu\n4 4 4\ndirect\n0.328346 0.671654 0.184830 Zr\n0.664493 0.335507 0.311215 Zr\n0.664493 0.335507 0.688785 Zr\n0.328346 0.671654 0.815170 Zr\n0.835382 0.164618 0.000000 V\n0.176333 0.346436 0.500000 V\n0.653564 0.823667 0.500000 V\n0.177314 0.822686 0.500000 V\n0.000220 0.999780 0.247067 Cu\n0.000220 0.999780 0.752933 Cu\n0.832195 0.660864 0.000000 Cu\n0.339136 0.167805 0.000000 Cu\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"V",
"Cu"
],
"chemical_system": "Cu-V-Zr",
"density": 6.992032227459714,
"density_atomic": 0.061406876552992935,
"volume": 195.41785340024964,
"volume_molar": 9.806948501611235,
"formula_full": "Zr4 V4 Cu4",
"formula_reduced": "ZrVCu",
"formula_anonymous": "ABC",
"energy": -87.37217595,
"energy_per_atom": -7.2810146625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -87.37217595,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9469878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.335000Z",
"spacegroup": 38
},
{
"id": "mp-1223725",
"created_at": "2022-09-04T14:42:24.455846Z",
"structure_string": "K1 Ca2 P4 O18\n1.0\n-5.642958 0.000000 0.000000\n2.548438 5.595900 0.000000\n-1.101875 -2.430542 -12.591834\nK Ca P O\n1 2 4 18\ndirect\n0.500975 0.964366 0.530611 K\n0.002509 0.293642 0.096883 Ca\n0.993709 0.705124 0.903394 Ca\n0.503398 0.209024 0.899884 P\n0.495437 0.791004 0.099749 P\n0.148289 0.382245 0.645716 P\n0.856326 0.621404 0.355745 P\n0.247013 0.146592 0.962799 O\n0.751739 0.851238 0.036789 O\n0.125830 0.118717 0.607359 O\n0.863667 0.880171 0.392844 O\n0.105786 0.441202 0.766101 O\n0.895590 0.560098 0.235649 O\n0.159141 0.152525 0.251514 O\n0.843562 0.850145 0.747259 O\n0.744689 0.313024 0.971090 O\n0.253828 0.684702 0.028480 O\n0.543785 0.397795 0.828739 O\n0.455664 0.604072 0.171735 O\n0.418831 0.547613 0.609887 O\n0.585544 0.453479 0.391967 O\n0.473441 0.971225 0.818508 O\n0.525913 0.032593 0.178070 O\n0.925415 0.416609 0.598597 O\n0.076857 0.597671 0.408153 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"K",
"Ca",
"P",
"O"
],
"chemical_system": "Ca-K-O-P",
"density": 2.218151304717012,
"density_atomic": 0.06287445826940687,
"volume": 397.61773998718286,
"volume_molar": 9.578039995503582,
"formula_full": "K1 Ca2 P4 O18",
"formula_reduced": "KCa2(P2O9)2",
"formula_anonymous": "AB2C4D18",
"energy": -164.49785592,
"energy_per_atom": -6.5799142368000005,
"energy_above_hull": null,
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"energy_uncorrected": -152.13185592,
"band_gap": 0.0094,
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"is_magnetic": true,
"total_magnetization": 10.9932697,
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"updated_at": "2021-11-28T01:35:46.926000Z",
"spacegroup": 1
},
{
"id": "mp-1247691",
"created_at": "2022-09-04T14:42:24.583848Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O80\n1.0\n11.113177 -0.039886 -0.194823\n-0.052143 15.752508 -0.004401\n-0.193325 0.000957 11.215865\nSr Ca Ti Mn O\n4 28 8 24 80\ndirect\n0.991048 0.119876 0.518988 Sr\n0.510673 0.376749 0.999802 Sr\n0.242103 0.390874 0.240197 Sr\n0.230937 0.120074 0.234406 Sr\n0.980457 0.117567 0.021143 Ca\n0.985670 0.619879 0.514496 Ca\n0.985250 0.620019 0.018039 Ca\n0.547242 0.127170 0.481430 Ca\n0.548874 0.125820 0.982219 Ca\n0.552069 0.628678 0.483192 Ca\n0.552136 0.628490 0.983904 Ca\n0.514889 0.373862 0.502652 Ca\n0.524484 0.870978 0.982224 Ca\n0.524533 0.870578 0.481397 Ca\n0.961053 0.391480 0.005691 Ca\n0.958138 0.390331 0.505392 Ca\n0.950711 0.877118 0.003407 Ca\n0.949235 0.878134 0.503177 Ca\n0.242715 0.395603 0.731685 Ca\n0.242768 0.884491 0.271307 Ca\n0.246615 0.883587 0.768732 Ca\n0.756263 0.385033 0.262604 Ca\n0.752035 0.380875 0.759842 Ca\n0.731382 0.863378 0.246375 Ca\n0.730518 0.865564 0.745674 Ca\n0.228697 0.115299 0.742326 Ca\n0.225150 0.622128 0.240724 Ca\n0.224214 0.621889 0.742398 Ca\n0.761281 0.127516 0.249884 Ca\n0.768133 0.125453 0.752920 Ca\n0.781363 0.621049 0.256451 Ca\n0.783944 0.621079 0.758794 Ca\n0.979386 0.992437 0.258180 Ti\n0.983616 0.992207 0.761911 Ti\n0.236846 0.974612 0.019659 Ti\n0.238111 0.973990 0.525093 Ti\n0.262183 0.236812 0.944095 Ti\n0.268566 0.239810 0.458753 Ti\n0.985939 0.255389 0.273070 Ti\n0.995176 0.255803 0.775684 Ti\n0.000311 0.500316 0.256300 Mn\n0.000695 0.498336 0.756040 Mn\n0.502794 0.991638 0.224612 Mn\n0.502809 0.993255 0.727445 Mn\n0.505639 0.499257 0.240544 Mn\n0.501160 0.497076 0.737495 Mn\n0.233509 0.520552 0.012563 Mn\n0.232111 0.519720 0.515465 Mn\n0.743130 0.000972 0.990134 Mn\n0.740307 0.002058 0.490998 Mn\n0.748967 0.503736 0.001727 Mn\n0.746204 0.503144 0.503137 Mn\n0.273175 0.737902 0.954393 Mn\n0.274842 0.737091 0.454875 Mn\n0.751772 0.249682 0.003677 Mn\n0.747855 0.249326 0.506810 Mn\n0.757784 0.749314 0.002263 Mn\n0.757344 0.749115 0.503706 Mn\n0.999366 0.756401 0.263613 Mn\n0.999311 0.756157 0.762651 Mn\n0.507932 0.256711 0.258901 Mn\n0.504074 0.252981 0.755944 Mn\n0.507278 0.744024 0.249524 Mn\n0.507904 0.743757 0.749930 Mn\n0.574960 0.245725 0.100349 O\n0.574033 0.251278 0.597618 O\n0.594959 0.759396 0.095297 O\n0.593692 0.758468 0.594925 O\n0.391677 0.192317 0.371236 O\n0.390187 0.183738 0.868462 O\n0.400984 0.672306 0.353527 O\n0.400866 0.673798 0.854829 O\n0.905130 0.234137 0.401465 O\n0.920812 0.230794 0.908913 O\n0.907626 0.740985 0.419186 O\n0.907377 0.739684 0.917937 O\n0.159886 0.250413 0.328539 O\n0.173611 0.255084 0.800530 O\n0.171578 0.754200 0.301442 O\n0.171245 0.754175 0.799283 O\n0.655397 0.228461 0.357108 O\n0.658353 0.230200 0.853916 O\n0.659891 0.728067 0.355131 O\n0.659762 0.726870 0.855127 O\n0.867053 0.267954 0.149623 O\n0.877451 0.264226 0.649822 O\n0.861032 0.781425 0.148001 O\n0.859560 0.782004 0.648574 O\n0.358055 0.515323 0.143479 O\n0.349217 0.515911 0.649387 O\n0.353498 0.021136 0.121423 O\n0.346105 0.018306 0.638634 O\n0.855408 0.483539 0.146973 O\n0.852289 0.481025 0.648596 O\n0.854849 0.975312 0.156182 O\n0.856912 0.978300 0.659474 O\n0.192246 0.007964 0.374824 O\n0.191616 0.005071 0.867921 O\n0.158404 0.510570 0.357747 O\n0.161384 0.506197 0.853358 O\n0.626490 0.035665 0.337953 O\n0.631377 0.033725 0.837549 O\n0.638252 0.526904 0.354761 O\n0.633838 0.522588 0.855690 O\n0.894043 0.010832 0.397613 O\n0.899053 0.011901 0.902766 O\n0.890296 0.513102 0.396735 O\n0.892714 0.515730 0.895455 O\n0.097980 0.478625 0.114071 O\n0.097390 0.472489 0.614094 O\n0.105440 0.969780 0.113984 O\n0.103665 0.964983 0.612700 O\n0.605797 0.500717 0.100722 O\n0.596877 0.496213 0.593063 O\n0.598323 0.989859 0.077835 O\n0.593383 0.990279 0.577891 O\n0.999034 0.370314 0.295364 O\n0.000305 0.369610 0.801312 O\n0.016296 0.880217 0.301829 O\n0.015095 0.878831 0.804116 O\n0.467744 0.381730 0.297489 O\n0.456173 0.377724 0.784584 O\n0.461459 0.870136 0.280989 O\n0.465959 0.870295 0.781987 O\n0.002080 0.119185 0.231526 O\n0.012687 0.115790 0.739014 O\n0.995909 0.636535 0.228152 O\n0.996686 0.636336 0.724234 O\n0.183115 0.159172 0.028361 O\n0.206306 0.160461 0.552520 O\n0.195773 0.645072 0.040511 O\n0.197804 0.643469 0.540847 O\n0.759985 0.124108 0.038261 O\n0.754747 0.124261 0.542213 O\n0.761593 0.630504 0.041333 O\n0.760748 0.628898 0.543154 O\n0.301324 0.340668 0.529413 O\n0.292981 0.331437 0.028886 O\n0.296904 0.866422 0.499439 O\n0.294270 0.866441 0.997491 O\n0.743062 0.372703 0.471712 O\n0.748640 0.372553 0.967944 O\n0.740013 0.877972 0.457030 O\n0.741558 0.876665 0.955384 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.768090725100312,
"density_atomic": 0.07336318660440144,
"volume": 1962.8373120771812,
"volume_molar": 8.20866845993669,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O80",
"formula_reduced": "SrCa7Ti2Mn6O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1144.26745219,
"energy_per_atom": -7.946301751319445,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:47.115000Z",
"spacegroup": 1
},
{
"id": "mp-862907",
"created_at": "2022-09-04T14:42:21.947377Z",
"structure_string": "Ca1 Ce1 Mg2\n1.0\n0.000000 3.933176 3.933176\n3.933176 0.000000 3.933176\n3.933176 3.933176 0.000000\nCa Ce Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ce\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
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"elements": [
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"Ce",
"Mg"
],
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"density": 3.122141435343611,
"density_atomic": 0.032870011368271924,
"volume": 121.69146992936656,
"volume_molar": 18.32107903014882,
"formula_full": "Ca1 Ce1 Mg2",
"formula_reduced": "CaCeMg2",
"formula_anonymous": "ABC2",
"energy": -11.1120602,
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"updated_at": "2021-11-28T01:35:47.691000Z",
"spacegroup": 225
},
{
"id": "mp-1226213",
"created_at": "2022-09-04T14:42:24.489749Z",
"structure_string": "Cr1 Fe3 B2\n1.0\n0.000000 3.581858 3.629108\n2.088316 0.000000 3.629108\n2.088316 3.581858 0.000000\nCr Fe B\n1 3 2\ndirect\n0.159272 0.840728 0.159272 Cr\n0.835232 0.164768 0.835232 Fe\n0.667227 0.664581 0.335419 Fe\n0.335419 0.332773 0.667227 Fe\n0.751425 0.748575 0.751425 B\n0.251425 0.248575 0.251425 B\n",
"nsites": 6,
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"elements": [
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"Fe",
"B"
],
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"density": 7.375771903987954,
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"volume": 54.29182854274318,
"volume_molar": 5.449217226703086,
"formula_full": "Cr1 Fe3 B2",
"formula_reduced": "CrFe3B2",
"formula_anonymous": "AB2C3",
"energy": -50.12001679000001,
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