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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=10137",
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"results": [
{
"id": "mp-1234487",
"created_at": "2022-09-04T14:43:12.139715Z",
"structure_string": "Sr4 Ca1 Mn2 Cu3 S4 O4\n1.0\n-4.569131 3.865663 -0.281837\n-4.485611 -3.890196 -0.474445\n-1.612488 2.205497 9.496907\nSr Ca Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.170182 0.914499 0.377445 Sr\n0.981599 0.530156 0.139281 Sr\n0.126864 0.451833 0.778237 Sr\n0.674794 0.005929 0.773745 Sr\n0.544158 0.074054 0.109539 Ca\n0.553276 0.545395 0.974918 Mn\n0.095405 0.997636 0.965602 Mn\n0.587745 0.280123 0.405544 Cu\n0.526664 0.688421 0.532280 Cu\n0.899148 0.426240 0.481657 Cu\n0.198786 0.929812 0.684901 S\n0.662205 0.484648 0.700160 S\n0.249959 0.401011 0.351447 S\n0.687295 0.895004 0.362709 S\n0.331598 0.265675 0.959979 O\n0.824897 0.772796 0.965676 O\n0.812387 0.273593 0.992761 O\n0.281371 0.813174 0.094120 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Ca-Cu-Mn-O-S-Sr",
"density": 4.362717566757806,
"density_atomic": 0.0535374495631356,
"volume": 336.21325160013413,
"volume_molar": 11.248464036185016,
"formula_full": "Sr4 Ca1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4CaMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -109.09980852,
"energy_per_atom": -6.061100473333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -101.00380852,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.914461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.625000Z",
"spacegroup": 1
},
{
"id": "mp-1234111",
"created_at": "2022-09-04T14:40:25.414675Z",
"structure_string": "Sr4 Ca1 Mn2 Cu3 S4 O4\n1.0\n-4.039689 4.634712 -0.006293\n-4.062849 -4.655019 0.006064\n-2.019730 2.305026 8.903433\nSr Ca Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.327417 0.073512 0.194257 Sr\n0.988680 0.434189 0.194099 Sr\n0.084959 0.510476 0.807753 Sr\n0.604514 0.988361 0.809576 Sr\n0.646039 0.744063 0.199826 Ca\n0.526266 0.492125 0.941947 Mn\n0.029876 0.005778 0.944754 Mn\n0.495867 0.247760 0.516533 Cu\n0.482969 0.753761 0.530084 Cu\n0.990595 0.247173 0.514591 Cu\n0.182206 0.997908 0.661682 S\n0.653097 0.505653 0.660941 S\n0.313180 0.479153 0.395043 S\n0.792731 0.019702 0.388638 S\n0.251105 0.249864 0.996290 O\n0.771589 0.749717 0.956466 O\n0.749630 0.250727 0.996349 O\n0.244695 0.750075 0.012602 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Ca-Cu-Mn-O-S-Sr",
"density": 4.375929040692192,
"density_atomic": 0.05369957525855221,
"volume": 335.19818198437827,
"volume_molar": 11.214503524477902,
"formula_full": "Sr4 Ca1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4CaMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -104.46825629,
"energy_per_atom": -5.803792016111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.37225629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.1923065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.473000Z",
"spacegroup": 1
},
{
"id": "mp-1233017",
"created_at": "2022-09-04T14:42:37.868378Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O10\n1.0\n-0.007157 0.062802 5.851765\n-0.007944 5.852426 0.058409\n-8.400948 2.969036 2.965724\nSr Ca Mn Ga O\n4 1 2 2 10\ndirect\n0.087017 0.595868 0.820843 Sr\n0.902367 0.393734 0.203675 Sr\n0.592796 0.087593 0.825220 Sr\n0.389813 0.901839 0.208094 Sr\n0.981949 0.998339 0.516560 Ca\n0.497196 0.498285 0.007399 Mn\n0.995394 0.996214 0.008210 Mn\n0.658509 0.652326 0.515693 Ga\n0.327469 0.324661 0.516388 Ga\n0.251984 0.253707 0.995581 O\n0.244213 0.745171 0.012016 O\n0.743432 0.244415 0.013914 O\n0.732790 0.734763 0.033527 O\n0.694722 0.688901 0.698395 O\n0.285953 0.285563 0.336804 O\n0.105055 0.105666 0.698505 O\n0.878704 0.874279 0.336096 O\n0.325350 0.657898 0.515806 O\n0.662431 0.317920 0.515845 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O-Sr",
"density": 4.62123556885406,
"density_atomic": 0.06610601560017132,
"volume": 287.417110644175,
"volume_molar": 9.109822616482717,
"formula_full": "Sr4 Ca1 Mn2 Ga2 O10",
"formula_reduced": "Sr4CaMn2(GaO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -132.32309834,
"energy_per_atom": -6.964373596842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -122.11709834,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.8719293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.976000Z",
"spacegroup": 8
},
{
"id": "mp-1233350",
"created_at": "2022-09-04T14:39:27.812359Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O10\n1.0\n0.000006 0.057324 5.839374\n0.000029 5.845135 0.055720\n-8.409508 2.951157 2.947485\nSr Ca Mn Ga O\n4 1 2 2 10\ndirect\n0.093670 0.600039 0.808317 Sr\n0.906330 0.399961 0.191683 Sr\n0.597939 0.091576 0.808323 Sr\n0.402061 0.908424 0.191677 Sr\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.662315 0.666751 0.499989 Ga\n0.337685 0.333249 0.500011 Ga\n0.258545 0.258496 0.982943 O\n0.248874 0.748874 0.002216 O\n0.751126 0.251126 0.997784 O\n0.741455 0.741504 0.017057 O\n0.699534 0.706848 0.681021 O\n0.300466 0.293152 0.318979 O\n0.119551 0.112076 0.681036 O\n0.880449 0.887924 0.318964 O\n0.328278 0.667493 0.499994 O\n0.671722 0.332507 0.500006 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O-Sr",
"density": 4.627847510590778,
"density_atomic": 0.06620059834045419,
"volume": 287.0064693718846,
"volume_molar": 9.09680714520062,
"formula_full": "Sr4 Ca1 Mn2 Ga2 O10",
"formula_reduced": "Sr4CaMn2(GaO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -132.32157102,
"energy_per_atom": -6.964293211578947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.11557102,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.8630918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.332000Z",
"spacegroup": 69
},
{
"id": "mp-1233378",
"created_at": "2022-09-04T14:47:05.851143Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O10\n1.0\n-0.063661 -0.430804 6.092144\n-0.503713 6.011170 -0.430666\n-8.879033 3.515364 2.961345\nSr Ca Mn Ga O\n4 1 2 2 10\ndirect\n0.067867 0.630022 0.795838 Sr\n0.932133 0.369978 0.204162 Sr\n0.757287 0.040917 0.647784 Sr\n0.242713 0.959083 0.352216 Sr\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.630469 0.622342 0.552233 Ga\n0.369531 0.377658 0.447767 Ga\n0.208698 0.157951 0.084520 O\n0.252118 0.757553 0.951054 O\n0.747882 0.242447 0.048946 O\n0.791302 0.842049 0.915480 O\n0.646232 0.524724 0.750053 O\n0.353768 0.475276 0.249947 O\n0.178380 0.052807 0.572905 O\n0.821620 0.947193 0.427095 O\n0.311793 0.585898 0.547734 O\n0.688207 0.414102 0.452266 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O-Sr",
"density": 4.272856022642628,
"density_atomic": 0.06112250342610045,
"volume": 310.85114213248414,
"volume_molar": 9.852575438571506,
"formula_full": "Sr4 Ca1 Mn2 Ga2 O10",
"formula_reduced": "Sr4CaMn2(GaO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -131.37888514,
"energy_per_atom": -6.914678165263157,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -121.17288514,
"band_gap": 0.4685000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9967588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.022000Z",
"spacegroup": 2
},
{
"id": "mp-1234870",
"created_at": "2022-09-04T14:46:33.145602Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O10\n1.0\n0.000628 0.246661 5.929470\n0.000264 5.879494 0.233341\n-8.377996 3.062435 3.080204\nSr Ca Mn Ga O\n4 1 2 2 10\ndirect\n0.141583 0.646877 0.819652 Sr\n0.933298 0.392157 0.215710 Sr\n0.538061 0.033469 0.819657 Sr\n0.351156 0.891976 0.215688 Sr\n0.929748 0.429312 0.640536 Ca\n0.513894 0.467287 0.027803 Mn\n0.957848 0.004586 0.028014 Mn\n0.616563 0.722504 0.481048 Ga\n0.402346 0.296278 0.480841 Ga\n0.244236 0.244300 0.011202 O\n0.236570 0.736769 0.026468 O\n0.798417 0.298311 0.902879 O\n0.739059 0.739056 0.021563 O\n0.627759 0.719877 0.672810 O\n0.384286 0.294215 0.291218 O\n0.199705 0.106950 0.672595 O\n0.823721 0.914455 0.291351 O\n0.300068 0.630211 0.497660 O\n0.702157 0.371887 0.497592 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O-Sr",
"density": 4.5547991733784885,
"density_atomic": 0.06515565387757766,
"volume": 291.60938259785564,
"volume_molar": 9.242698678636742,
"formula_full": "Sr4 Ca1 Mn2 Ga2 O10",
"formula_reduced": "Sr4CaMn2(GaO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -131.42607988999998,
"energy_per_atom": -6.917162099473683,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -121.22007989,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 9.9957639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.509000Z",
"spacegroup": 5
},
{
"id": "mp-1233820",
"created_at": "2022-09-04T14:44:09.524330Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O10\n1.0\n-0.042113 -0.089367 6.759932\n-0.525125 6.134314 -0.108134\n-8.006569 3.737358 3.405944\nSr Ca Mn Ga O\n4 1 2 2 10\ndirect\n0.199239 0.707109 0.783089 Sr\n0.718767 0.361739 0.207435 Sr\n0.760513 0.058042 0.744696 Sr\n0.311484 0.836694 0.211103 Sr\n0.179029 0.322504 0.203439 Ca\n0.604661 0.433599 0.890941 Mn\n0.009242 0.031659 0.005501 Mn\n0.674966 0.726384 0.491657 Ga\n0.355963 0.382011 0.540799 Ga\n0.296594 0.259233 0.967366 O\n0.084439 0.674909 0.093704 O\n0.682541 0.116880 0.022662 O\n0.810082 0.630064 0.902401 O\n0.598098 0.746815 0.695319 O\n0.349402 0.394740 0.341649 O\n0.129061 0.133806 0.732535 O\n0.909063 0.985209 0.305820 O\n0.386862 0.728615 0.482442 O\n0.654278 0.398560 0.513155 O\n",
"nsites": 19,
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"elements": [
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"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O-Sr",
"density": 4.181904962836264,
"density_atomic": 0.059821463457713275,
"volume": 317.6117550756805,
"volume_molar": 10.066856295244172,
"formula_full": "Sr4 Ca1 Mn2 Ga2 O10",
"formula_reduced": "Sr4CaMn2(GaO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -130.56036099,
"energy_per_atom": -6.871597946842105,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -120.35436099,
"band_gap": 0.1156000000000001,
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"is_magnetic": true,
"total_magnetization": 8.0006803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.132000Z",
"spacegroup": 1
},
{
"id": "mp-1233407",
"created_at": "2022-09-04T14:47:13.874004Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O10\n1.0\n0.017025 -0.526660 6.156963\n-0.016265 6.181177 -0.535108\n-8.207931 2.846775 2.790000\nSr Ca Mn Ga O\n4 1 2 2 10\ndirect\n0.031545 0.680981 0.783314 Sr\n0.932480 0.359316 0.205069 Sr\n0.690140 0.033111 0.780890 Sr\n0.361924 0.937180 0.204483 Sr\n0.373762 0.367411 0.759733 Ca\n0.482012 0.487780 0.042885 Mn\n0.973107 0.971926 0.042589 Mn\n0.690753 0.693078 0.475632 Ga\n0.334294 0.330553 0.475858 Ga\n0.239341 0.246280 0.014387 O\n0.250992 0.751397 0.002553 O\n0.749565 0.250393 0.994476 O\n0.754337 0.749308 0.996360 O\n0.689880 0.692559 0.679855 O\n0.308699 0.299967 0.292797 O\n0.132333 0.125969 0.680202 O\n0.898445 0.907560 0.292565 O\n0.353997 0.638489 0.502499 O\n0.645250 0.357695 0.502423 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O-Sr",
"density": 4.283635468840556,
"density_atomic": 0.0612767016330311,
"volume": 310.06890863326237,
"volume_molar": 9.82778217415308,
"formula_full": "Sr4 Ca1 Mn2 Ga2 O10",
"formula_reduced": "Sr4CaMn2(GaO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -130.43474178,
"energy_per_atom": -6.864986409473684,
"energy_above_hull": null,
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"energy_uncorrected": -120.22874178,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 9.9966763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.214000Z",
"spacegroup": 8
},
{
"id": "mp-1233414",
"created_at": "2022-09-04T14:46:56.233685Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O11\n1.0\n-4.499867 4.059854 0.018079\n-4.500119 -4.060025 -0.018137\n-4.499945 0.034597 7.497141\nSr Ca Mn Ga O\n4 1 2 2 11\ndirect\n0.125725 0.636786 0.736472 Sr\n0.651774 0.159664 0.694771 Sr\n0.354538 0.846543 0.305222 Sr\n0.873229 0.362286 0.263530 Sr\n0.317708 0.817654 0.000000 Ca\n0.249357 0.249348 0.500016 Mn\n0.750654 0.750615 0.499999 Mn\n0.523877 0.401030 0.996974 Ga\n0.898115 0.021030 0.002998 Ga\n0.159127 0.028609 0.791497 O\n0.551331 0.661510 0.773672 O\n0.320152 0.450620 0.208497 O\n0.935199 0.824925 0.226340 O\n0.542552 0.015338 0.454547 O\n0.969884 0.497002 0.545488 O\n0.028394 0.028357 0.499968 O\n0.469913 0.469890 0.500011 O\n0.829275 0.329336 0.000014 O\n0.679172 0.838708 0.002976 O\n0.341452 0.182180 0.997011 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O-Sr",
"density": 4.945635739332236,
"density_atomic": 0.07300963922786086,
"volume": 273.93643101810994,
"volume_molar": 8.24841873441544,
"formula_full": "Sr4 Ca1 Mn2 Ga2 O11",
"formula_reduced": "Sr4CaMn2Ga2O11",
"formula_anonymous": "AB2C2D4E11",
"energy": -138.2523941,
"energy_per_atom": -6.912619705,
"energy_above_hull": null,
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"energy_uncorrected": -127.3593941,
"band_gap": 0.6734999999999998,
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"updated_at": "2021-11-28T01:37:47.657000Z",
"spacegroup": 5
},
{
"id": "mp-1233094",
"created_at": "2022-09-04T14:41:01.567764Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O11\n1.0\n-4.113686 4.053930 -0.162704\n-4.128909 -4.067650 -0.071827\n-3.883140 -0.097785 7.956002\nSr Ca Mn Ga O\n4 1 2 2 11\ndirect\n0.067628 0.578981 0.836589 Sr\n0.630974 0.129969 0.729070 Sr\n0.432372 0.921019 0.163411 Sr\n0.869026 0.370031 0.270930 Sr\n0.250000 0.750000 0.500000 Ca\n0.250000 0.250000 0.500000 Mn\n0.750000 0.750000 0.500000 Mn\n0.509759 0.486478 0.999365 Ga\n0.990241 0.013522 0.000635 Ga\n0.164811 0.044181 0.771366 O\n0.539293 0.669935 0.768269 O\n0.335189 0.455819 0.228634 O\n0.960707 0.830065 0.231731 O\n0.546338 0.015102 0.431090 O\n0.953662 0.484898 0.568910 O\n0.991360 0.032458 0.498724 O\n0.508640 0.467542 0.501276 O\n0.750000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n0.250000 0.250000 0.000000 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
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"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O-Sr",
"density": 5.018447739942028,
"density_atomic": 0.07408452184683381,
"volume": 269.96192323882497,
"volume_molar": 8.128743507922595,
"formula_full": "Sr4 Ca1 Mn2 Ga2 O11",
"formula_reduced": "Sr4CaMn2Ga2O11",
"formula_anonymous": "AB2C2D4E11",
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"energy_per_atom": -6.8051436275,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -125.20987255,
"band_gap": 0.5133999999999999,
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"updated_at": "2021-11-28T01:35:12.081000Z",
"spacegroup": 2
},
{
"id": "mp-1233777",
"created_at": "2022-09-04T14:40:06.140632Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O11\n1.0\n-4.051821 3.753967 -0.487186\n-4.048797 -3.770588 -0.424350\n-3.208838 -0.017630 8.815782\nSr Ca Mn Ga O\n4 1 2 2 11\ndirect\n0.972108 0.488594 0.825904 Sr\n0.533087 0.054175 0.820785 Sr\n0.417730 0.909346 0.219123 Sr\n0.894939 0.382385 0.242805 Sr\n0.328907 0.801663 0.600925 Ca\n0.345770 0.346855 0.443107 Mn\n0.865065 0.828459 0.442267 Mn\n0.459356 0.459225 0.014369 Ga\n0.959047 0.959281 0.014534 Ga\n0.078421 0.950268 0.811352 O\n0.477677 0.550332 0.801233 O\n0.360326 0.445063 0.220846 O\n0.961336 0.844169 0.216311 O\n0.603862 0.088507 0.483216 O\n0.075777 0.556440 0.530812 O\n0.124328 0.068545 0.434611 O\n0.587733 0.610559 0.432928 O\n0.709364 0.207577 0.017639 O\n0.693467 0.719102 0.008683 O\n0.206463 0.217551 0.012301 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O-Sr",
"density": 4.844095794383202,
"density_atomic": 0.07151066212184641,
"volume": 279.67857388765566,
"volume_molar": 8.421318697537615,
"formula_full": "Sr4 Ca1 Mn2 Ga2 O11",
"formula_reduced": "Sr4CaMn2Ga2O11",
"formula_anonymous": "AB2C2D4E11",
"energy": -138.65249455999998,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -127.75949456,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:48.614000Z",
"spacegroup": 1
},
{
"id": "mp-1218589",
"created_at": "2022-09-04T14:43:54.889144Z",
"structure_string": "Sr4 Ca1 Pr2 Cu4 Hg1 O14\n1.0\n-2.691752 2.691752 12.460173\n2.691752 -2.691752 12.460173\n2.691752 2.691752 -12.460173\nSr Ca Pr Cu Hg O\n4 1 2 4 1 14\ndirect\n0.604912 0.104912 0.500000 Sr\n0.106494 0.606494 0.500000 Sr\n0.895088 0.395088 0.500000 Sr\n0.393506 0.893506 0.500000 Sr\n0.250000 0.750000 0.500000 Ca\n0.750000 0.250000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.176717 0.176717 0.000000 Cu\n0.678650 0.678650 0.000000 Cu\n0.321350 0.321350 0.000000 Cu\n0.823283 0.823283 0.000000 Cu\n0.500000 0.500000 0.000000 Hg\n0.437478 0.935302 0.999942 O\n0.935361 0.437536 0.000058 O\n0.562464 0.064639 0.999942 O\n0.064698 0.562522 0.000058 O\n0.935361 0.935302 0.497824 O\n0.437478 0.437536 0.502176 O\n0.064698 0.064639 0.502176 O\n0.562464 0.562522 0.497824 O\n0.000028 0.500028 0.500000 O\n0.499972 0.999972 0.500000 O\n0.090604 0.090604 0.000000 O\n0.586200 0.586200 0.000000 O\n0.413800 0.413800 0.000000 O\n0.909396 0.909396 0.000000 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"Pr",
"Cu",
"Hg",
"O"
],
"chemical_system": "Ca-Cu-Hg-O-Pr-Sr",
"density": 6.2129082882913815,
"density_atomic": 0.07199779494201305,
"volume": 361.1221707684294,
"volume_molar": 8.364340553554765,
"formula_full": "Sr4 Ca1 Pr2 Cu4 Hg1 O14",
"formula_reduced": "Sr4CaPr2Cu4HgO14",
"formula_anonymous": "ABC2D4E4F14",
"energy": -164.21515753,
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"energy_uncorrected": -154.59715753,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.1745408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.464000Z",
"spacegroup": 119
}
]
}