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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10140",
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"results": [
{
"id": "mp-695250",
"created_at": "2022-09-04T14:42:04.735416Z",
"structure_string": "Ba1 La7 Mg5 Nb3 O24\n1.0\n-5.717966 0.000000 0.000000\n2.848644 9.454398 0.000000\n-0.006215 -1.745970 -9.755684\nBa La Mg Nb O\n1 7 5 3 24\ndirect\n0.315642 0.624408 0.432141 Ba\n0.453512 0.904944 0.824562 La\n0.944175 0.879024 0.322656 La\n0.175733 0.363945 0.051252 La\n0.680647 0.365646 0.586979 La\n0.799892 0.594357 0.936895 La\n0.070113 0.126599 0.693519 La\n0.563468 0.142020 0.173595 La\n0.997182 0.999238 0.000746 Mg\n0.501449 0.000765 0.501120 Mg\n0.624632 0.250884 0.875821 Mg\n0.748251 0.500464 0.250442 Mg\n0.250279 0.503449 0.752030 Mg\n0.880082 0.747526 0.629551 Nb\n0.369079 0.753085 0.121320 Nb\n0.120462 0.247388 0.375276 Nb\n0.147066 0.896131 0.548319 O\n0.998393 0.855516 0.817549 O\n0.795343 0.659722 0.426577 O\n0.659199 0.880986 0.618774 O\n0.549209 0.604995 0.136823 O\n0.402266 0.370100 0.288735 O\n0.649124 0.882687 0.038129 O\n0.507876 0.858399 0.312717 O\n0.256910 0.656323 0.928169 O\n0.900598 0.371755 0.367325 O\n0.070807 0.627047 0.189528 O\n0.168167 0.890870 0.116292 O\n0.903935 0.395054 0.795641 O\n0.079209 0.620755 0.649443 O\n0.840837 0.114861 0.890055 O\n0.760940 0.360749 0.073034 O\n0.502180 0.148649 0.674866 O\n0.409681 0.389687 0.862102 O\n0.598791 0.603322 0.695044 O\n0.344727 0.115122 0.962493 O\n0.328845 0.110431 0.378604 O\n0.240045 0.345462 0.569123 O\n0.989564 0.144451 0.183368 O\n0.857641 0.106562 0.460437 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"La",
"Mg",
"Nb",
"O"
],
"chemical_system": "Ba-La-Mg-Nb-O",
"density": 5.963096368406568,
"density_atomic": 0.07584497586098868,
"volume": 527.3915581872344,
"volume_molar": 7.940065497598139,
"formula_full": "Ba1 La7 Mg5 Nb3 O24",
"formula_reduced": "BaLa7Mg5Nb3O24",
"formula_anonymous": "AB3C5D7E24",
"energy": -332.36422104,
"energy_per_atom": -8.309105526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.87622104,
"band_gap": 3.0726000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.486000Z",
"spacegroup": 1
},
{
"id": "mp-1666476",
"created_at": "2022-09-04T14:43:06.555318Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n4.868751 -0.128250 -1.428399\n-0.547727 5.191610 -0.005342\n4.892838 -0.142824 15.795230\nLi Mn Co O\n14 8 2 24\ndirect\n0.582899 0.498466 0.417249 Li\n0.083730 0.501486 0.916078 Li\n0.025906 0.252588 0.455836 Li\n0.524946 0.248449 0.955799 Li\n0.141740 0.751537 0.377532 Li\n0.640789 0.747445 0.877499 Li\n0.466188 0.764988 0.039980 Li\n0.968111 0.764746 0.541278 Li\n0.200471 0.235008 0.293349 Li\n0.698542 0.235255 0.792049 Li\n0.298746 0.752364 0.210224 Li\n0.804782 0.773111 0.709463 Li\n0.367902 0.247640 0.123122 Li\n0.861916 0.226885 0.623874 Li\n0.498229 0.999869 0.500431 Mn\n0.168438 0.000147 0.832899 Mn\n0.417401 0.499187 0.581644 Mn\n0.249272 0.500820 0.751680 Mn\n0.997170 0.002192 0.997829 Mn\n0.669547 0.997819 0.335506 Mn\n0.914913 0.497761 0.080823 Mn\n0.751733 0.502224 0.252513 Mn\n0.333321 0.999994 0.666659 Co\n0.833285 0.999993 0.166671 Co\n0.793303 0.895167 0.436943 O\n0.292183 0.894670 0.934896 O\n0.374512 0.105350 0.398436 O\n0.873401 0.104845 0.896402 O\n0.192390 0.346693 0.020811 O\n0.694332 0.344146 0.522306 O\n0.474283 0.653315 0.312525 O\n0.972340 0.655872 0.811023 O\n0.870905 0.344814 0.348407 O\n0.371117 0.346893 0.847526 O\n0.295564 0.653128 0.485803 O\n0.795797 0.655200 0.984931 O\n0.967325 0.886860 0.274379 O\n0.463104 0.892019 0.769107 O\n0.699330 0.113119 0.058957 O\n0.203542 0.107985 0.564212 O\n0.039459 0.375146 0.185240 O\n0.525210 0.351802 0.683937 O\n0.627187 0.624829 0.148101 O\n0.141433 0.648180 0.649384 O\n0.128442 0.895491 0.101678 O\n0.628804 0.889646 0.602368 O\n0.538210 0.104503 0.231674 O\n0.037852 0.110355 0.730963 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9706878177643143,
"density_atomic": 0.11051944376215447,
"volume": 434.3127178897076,
"volume_molar": 5.448942335395811,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -332.36430788,
"energy_per_atom": -6.924256414166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.25630788,
"band_gap": 0.0373000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.999833,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.944000Z",
"spacegroup": 2
},
{
"id": "mp-18469",
"created_at": "2022-09-04T14:40:38.706409Z",
"structure_string": "Sr4 Mg4 P8 O28\n1.0\n8.390692 0.000000 0.000000\n0.000000 5.373096 0.000000\n0.000000 5.203290 12.938437\nSr Mg P O\n4 4 8 28\ndirect\n0.164301 0.509661 0.777924 Sr\n0.664301 0.490339 0.722076 Sr\n0.835699 0.490339 0.222076 Sr\n0.335699 0.509661 0.277924 Sr\n0.349500 0.214801 0.607338 Mg\n0.150500 0.214801 0.107338 Mg\n0.650500 0.785199 0.392662 Mg\n0.849500 0.785199 0.892662 Mg\n0.965458 0.075833 0.669801 P\n0.201578 0.832583 0.979012 P\n0.534542 0.075833 0.169801 P\n0.034542 0.924167 0.330199 P\n0.798422 0.167417 0.020988 P\n0.298422 0.832583 0.479012 P\n0.701578 0.167417 0.520988 P\n0.465458 0.924167 0.830199 P\n0.095632 0.769495 0.900519 O\n0.595632 0.230505 0.599481 O\n0.904368 0.230505 0.099481 O\n0.404368 0.769495 0.400519 O\n0.170088 0.115537 0.977357 O\n0.670088 0.884463 0.522643 O\n0.829912 0.884463 0.022643 O\n0.329912 0.115537 0.477357 O\n0.195262 0.605982 0.085802 O\n0.695262 0.394018 0.414198 O\n0.804738 0.394018 0.914198 O\n0.304738 0.605982 0.585802 O\n0.384561 0.189529 0.762325 O\n0.884561 0.810471 0.737675 O\n0.615439 0.810471 0.237675 O\n0.115439 0.189529 0.262325 O\n0.114283 0.824154 0.443707 O\n0.614283 0.175846 0.056293 O\n0.885717 0.175846 0.556293 O\n0.385717 0.824154 0.943707 O\n0.859532 0.975643 0.345281 O\n0.359532 0.024357 0.154719 O\n0.140468 0.024357 0.654719 O\n0.640468 0.975643 0.845281 O\n0.061185 0.706718 0.285888 O\n0.561185 0.293282 0.214112 O\n0.938815 0.293282 0.714112 O\n0.438815 0.706718 0.785888 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sr",
"density": 3.255149423519479,
"density_atomic": 0.07543075962849831,
"volume": 583.3164111922382,
"volume_molar": 7.983667126858403,
"formula_full": "Sr4 Mg4 P8 O28",
"formula_reduced": "SrMgP2O7",
"formula_anonymous": "ABC2D7",
"energy": -332.36884995,
"energy_per_atom": -7.553837498863637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.13284995,
"band_gap": 5.3660000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032091,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.203000Z",
"spacegroup": 14
},
{
"id": "mp-1639368",
"created_at": "2022-09-04T14:46:12.764448Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n5.155832 0.003137 -0.781644\n-1.119088 12.840398 1.278610\n0.318668 0.194088 6.486150\nLi Mn Co O\n14 8 2 24\ndirect\n0.500017 0.083417 0.833145 Li\n0.499984 0.583250 0.833524 Li\n0.254867 0.204019 0.072724 Li\n0.244848 0.702998 0.070956 Li\n0.745133 0.462650 0.593940 Li\n0.755153 0.963670 0.595708 Li\n0.755897 0.128280 0.250867 Li\n0.760750 0.628704 0.252275 Li\n0.755080 0.291184 0.926372 Li\n0.761484 0.792163 0.924262 Li\n0.239252 0.037965 0.414387 Li\n0.244102 0.538388 0.415796 Li\n0.244919 0.375485 0.740292 Li\n0.238519 0.874507 0.742401 Li\n0.999965 0.500203 0.999407 Mn\n0.999908 0.999195 0.001620 Mn\n0.000035 0.166462 0.667260 Mn\n0.000093 0.667469 0.665048 Mn\n0.499464 0.418098 0.164013 Mn\n0.500081 0.918529 0.162335 Mn\n0.500540 0.248569 0.502657 Mn\n0.499918 0.748136 0.504337 Mn\n0.999999 0.833334 0.333333 Co\n0.000000 0.333332 0.333334 Co\n0.895482 0.140624 0.947755 O\n0.894574 0.641057 0.946946 O\n0.105429 0.025608 0.719717 O\n0.104517 0.526042 0.718911 O\n0.387293 0.391830 0.449560 O\n0.353202 0.885942 0.438071 O\n0.612705 0.274837 0.217108 O\n0.646796 0.780724 0.228602 O\n0.894536 0.307608 0.614180 O\n0.891830 0.808278 0.615097 O\n0.895694 0.473464 0.281667 O\n0.891849 0.974926 0.282077 O\n0.104305 0.193202 0.385003 O\n0.108154 0.691743 0.384584 O\n0.105462 0.359055 0.052489 O\n0.108170 0.858391 0.051565 O\n0.345607 0.050747 0.116405 O\n0.346654 0.551727 0.116103 O\n0.346142 0.224857 0.767825 O\n0.346033 0.725190 0.768972 O\n0.653343 0.114938 0.550564 O\n0.654395 0.615919 0.550262 O\n0.653855 0.441808 0.898842 O\n0.653966 0.941477 0.897700 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.996433050250602,
"density_atomic": 0.1112360321479707,
"volume": 431.5148524548992,
"volume_molar": 5.4138399614875725,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -332.3748243,
"energy_per_atom": -6.92447550625,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -299.2668243,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.541000Z",
"spacegroup": 2
},
{
"id": "mp-1645043",
"created_at": "2022-09-04T14:43:56.421143Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-4.314466 -5.059181 1.431163\n4.871167 -0.137354 7.157753\n-5.414586 5.321571 1.422684\nLi Mn Co O\n14 8 2 24\ndirect\n0.666628 0.833328 0.166675 Li\n0.166619 0.833311 0.666670 Li\n0.589410 0.910985 0.842089 Li\n0.087278 0.910924 0.342200 Li\n0.246108 0.755781 0.991120 Li\n0.743900 0.755691 0.491216 Li\n0.905917 0.081849 0.667546 Li\n0.407554 0.082733 0.166788 Li\n0.427508 0.584858 0.665772 Li\n0.925881 0.583961 0.166543 Li\n0.067568 0.419014 0.837532 Li\n0.578772 0.417168 0.332787 Li\n0.265839 0.247719 0.495833 Li\n0.754541 0.249506 0.000544 Li\n0.828732 0.164002 0.332464 Mn\n0.336992 0.162277 0.830616 Mn\n0.504511 0.502613 0.000900 Mn\n0.996375 0.504359 0.502705 Mn\n0.000890 0.999273 0.001164 Mn\n0.500740 0.000072 0.500633 Mn\n0.832588 0.666576 0.832707 Mn\n0.332454 0.667443 0.332152 Mn\n0.666674 0.333337 0.666672 Co\n0.166674 0.333359 0.166676 Co\n0.372716 0.871071 0.269292 O\n0.874085 0.871948 0.769864 O\n0.459249 0.794698 0.563441 O\n0.960639 0.795601 0.064010 O\n0.239428 0.043495 0.586763 O\n0.741587 0.042940 0.084313 O\n0.093892 0.623129 0.746566 O\n0.591719 0.623676 0.249027 O\n0.564553 0.696605 0.912913 O\n0.064724 0.696919 0.410963 O\n0.268567 0.969725 0.922356 O\n0.768749 0.970032 0.420448 O\n0.207081 0.538039 0.098486 O\n0.706068 0.539467 0.601283 O\n0.126242 0.128680 0.234831 O\n0.627272 0.127207 0.732044 O\n0.403733 0.368511 0.753837 O\n0.877863 0.371521 0.265460 O\n0.929602 0.298137 0.579518 O\n0.455439 0.295066 0.067896 O\n0.044620 0.207933 0.935935 O\n0.539287 0.203294 0.432848 O\n0.288724 0.458815 0.397414 O\n0.794014 0.463354 0.900494 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9886801775231846,
"density_atomic": 0.11102024001806324,
"volume": 432.3535959946609,
"volume_molar": 5.424362944108375,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -332.37548851,
"energy_per_atom": -6.924489343958334,
"energy_above_hull": null,
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"energy_uncorrected": -299.26748851,
"band_gap": 0.6177000000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.371000Z",
"spacegroup": 2
},
{
"id": "mp-684907",
"created_at": "2022-09-04T14:43:35.864245Z",
"structure_string": "U12 O19\n1.0\n1.925043 -3.334272 0.000000\n1.925043 3.334272 0.000000\n0.000000 0.000000 37.028007\nU O\n12 19\ndirect\n0.666667 0.333333 0.000426 U\n0.333333 0.666667 0.915635 U\n0.000000 0.000000 0.833515 U\n0.666667 0.333333 0.751451 U\n0.333333 0.666667 0.665925 U\n0.666667 0.333333 0.498969 U\n0.000000 0.000000 0.584074 U\n0.333333 0.666667 0.416584 U\n0.000000 0.000000 0.334421 U\n0.666667 0.333333 0.249502 U\n0.000000 0.000000 0.082148 U\n0.333333 0.666667 0.167593 U\n0.333333 0.666667 0.975207 O\n0.000000 0.000000 0.900799 O\n0.666667 0.333333 0.812477 O\n0.333333 0.666667 0.854346 O\n0.000000 0.000000 0.645584 O\n0.000000 0.000000 0.765962 O\n0.666667 0.333333 0.558490 O\n0.666667 0.333333 0.691139 O\n0.333333 0.666667 0.484258 O\n0.333333 0.666667 0.604428 O\n0.000000 0.000000 0.395777 O\n0.666667 0.333333 0.437722 O\n0.333333 0.666667 0.349170 O\n0.333333 0.666667 0.229315 O\n0.000000 0.000000 0.274977 O\n0.666667 0.333333 0.183478 O\n0.666667 0.333333 0.062065 O\n0.333333 0.666667 0.107894 O\n0.000000 0.000000 0.020835 O\n",
"nsites": 31,
"nelements": 2,
"elements": [
"U",
"O"
],
"chemical_system": "O-U",
"density": 11.04029039148847,
"density_atomic": 0.0652168623711717,
"volume": 475.33718846466866,
"volume_molar": 9.234024056118978,
"formula_full": "U12 O19",
"formula_reduced": "U12O19",
"formula_anonymous": "A12B19",
"energy": -332.37654831,
"energy_per_atom": -10.721824139032258,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:16.804000Z",
"spacegroup": 156
},
{
"id": "mp-1639391",
"created_at": "2022-09-04T14:42:48.845211Z",
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{
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}