HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12153",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12151",
"results": [
{
"id": "mp-1102155",
"created_at": "2022-09-04T14:40:09.553309Z",
"structure_string": "Er4 Al4 Au4\n1.0\n4.401073 0.000000 0.000000\n0.000000 7.164911 0.000000\n0.000000 0.000000 7.840532\nEr Al Au\n4 4 4\ndirect\n0.250000 0.011720 0.310337 Er\n0.250000 0.511720 0.189663 Er\n0.750000 0.988280 0.689663 Er\n0.750000 0.488280 0.810337 Er\n0.250000 0.165085 0.927248 Al\n0.250000 0.665085 0.572752 Al\n0.750000 0.834915 0.072752 Al\n0.750000 0.334915 0.427248 Al\n0.250000 0.285691 0.605064 Au\n0.250000 0.785691 0.894936 Au\n0.750000 0.714309 0.394936 Au\n0.750000 0.214309 0.105064 Au\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Er",
"Al",
"Au"
],
"chemical_system": "Al-Au-Er",
"density": 10.509956570277502,
"density_atomic": 0.04853626376411761,
"volume": 247.23781909376146,
"volume_molar": 12.407507898150392,
"formula_full": "Er4 Al4 Au4",
"formula_reduced": "ErAlAu",
"formula_anonymous": "ABC",
"energy": -55.87412496,
"energy_per_atom": -4.65617708,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.87412496,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.672000Z",
"spacegroup": 62
},
{
"id": "mp-1644001",
"created_at": "2022-09-04T14:40:09.556041Z",
"structure_string": "Li14 Mn10 O24\n1.0\n5.575105 -0.027323 -2.268540\n0.675220 6.130864 4.507291\n4.683835 -6.132206 6.250359\nLi Mn O\n14 10 24\ndirect\n0.169221 0.665768 0.002740 Li\n0.669698 0.165756 0.502721 Li\n0.677924 0.422449 0.755451 Li\n0.178188 0.922629 0.255511 Li\n0.151302 0.406945 0.744506 Li\n0.651137 0.906815 0.244354 Li\n0.848380 0.586760 0.244281 Li\n0.348464 0.086637 0.744148 Li\n0.503108 0.755507 0.761037 Li\n0.003349 0.255546 0.261102 Li\n0.995621 0.740251 0.749158 Li\n0.495697 0.240265 0.249039 Li\n0.320043 0.583716 0.243163 Li\n0.820107 0.083714 0.743141 Li\n0.168694 0.166607 0.500230 Mn\n0.496833 0.496794 0.497811 Mn\n0.832798 0.837477 0.501478 Mn\n0.490418 0.996687 0.996875 Mn\n0.842693 0.340717 0.002718 Mn\n0.668497 0.666517 0.000093 Mn\n0.996576 0.996885 0.997698 Mn\n0.332610 0.337430 0.001411 Mn\n0.990674 0.496767 0.497046 Mn\n0.342632 0.840616 0.502750 Mn\n0.893009 0.790467 0.105637 O\n0.393351 0.290604 0.605861 O\n0.444826 0.545808 0.893270 O\n0.945318 0.045952 0.393409 O\n0.608540 0.468605 0.118404 O\n0.108685 0.968808 0.618502 O\n0.726743 0.867103 0.883324 O\n0.227066 0.367139 0.383426 O\n0.268414 0.122743 0.115655 O\n0.768689 0.622739 0.615749 O\n0.063976 0.207449 0.884892 O\n0.564168 0.707426 0.384962 O\n0.432939 0.797785 0.112875 O\n0.933267 0.297856 0.612993 O\n0.903613 0.543881 0.884859 O\n0.403913 0.044060 0.384856 O\n0.098352 0.445633 0.121021 O\n0.598509 0.945671 0.621049 O\n0.762588 0.394150 0.392361 O\n0.262237 0.894096 0.892215 O\n0.733877 0.115839 0.103748 O\n0.234237 0.615926 0.603891 O\n0.564366 0.200515 0.884219 O\n0.064651 0.700488 0.384360 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8732992449096413,
"density_atomic": 0.10864464285423962,
"volume": 441.80733388205806,
"volume_molar": 5.542970736329314,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.93791278000003,
"energy_per_atom": -7.082039849583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.76991278,
"band_gap": 1.0619999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.272000Z",
"spacegroup": 1
},
{
"id": "mp-1212987",
"created_at": "2022-09-04T14:40:09.559283Z",
"structure_string": "Dy4 Mg4 B20 O40\n1.0\n7.655401 0.000000 0.000000\n0.000000 8.629023 0.000000\n0.000000 8.043541 9.374018\nDy Mg B O\n4 4 20 40\ndirect\n0.191831 0.945920 0.241373 Dy\n0.808169 0.054080 0.758627 Dy\n0.691831 0.054080 0.258627 Dy\n0.308169 0.945920 0.741373 Dy\n0.909099 0.526880 0.371906 Mg\n0.090901 0.473120 0.628094 Mg\n0.409099 0.473120 0.128094 Mg\n0.590901 0.526880 0.871906 Mg\n0.826632 0.912810 0.103818 B\n0.173368 0.087190 0.896182 B\n0.326632 0.087190 0.396182 B\n0.673368 0.912810 0.603818 B\n0.576050 0.659107 0.258334 B\n0.423950 0.340893 0.741666 B\n0.076050 0.340893 0.241666 B\n0.923950 0.659107 0.758334 B\n0.812390 0.477373 0.088319 B\n0.187610 0.522627 0.911681 B\n0.312390 0.522627 0.411681 B\n0.687610 0.477373 0.588319 B\n0.468262 0.722072 0.555486 B\n0.531738 0.277928 0.444514 B\n0.968262 0.277928 0.944514 B\n0.031738 0.722072 0.055486 B\n0.598156 0.846797 0.994598 B\n0.401844 0.153203 0.005402 B\n0.098156 0.153203 0.505402 B\n0.901844 0.846797 0.494598 B\n0.912880 0.312038 0.194279 O\n0.087120 0.687962 0.805721 O\n0.412880 0.687962 0.305721 O\n0.587120 0.312038 0.694279 O\n0.873249 0.673151 0.009549 O\n0.126751 0.326849 0.990451 O\n0.373249 0.326849 0.490451 O\n0.626751 0.673151 0.509549 O\n0.390561 0.906051 0.418752 O\n0.609439 0.093949 0.581248 O\n0.890561 0.093949 0.081248 O\n0.109439 0.906051 0.918752 O\n0.710532 0.804373 0.230866 O\n0.289468 0.195627 0.769134 O\n0.210532 0.195627 0.269134 O\n0.789468 0.804373 0.730866 O\n0.650708 0.422658 0.073790 O\n0.349292 0.577342 0.926210 O\n0.150708 0.577342 0.426210 O\n0.849292 0.422658 0.573790 O\n0.771199 0.973698 0.478825 O\n0.228801 0.026302 0.521175 O\n0.271199 0.026302 0.021175 O\n0.728801 0.973698 0.978825 O\n0.649880 0.453379 0.365136 O\n0.350120 0.546621 0.634864 O\n0.149880 0.546621 0.134864 O\n0.850120 0.453379 0.865136 O\n0.530573 0.689945 0.127104 O\n0.469427 0.310055 0.872896 O\n0.030573 0.310055 0.372896 O\n0.969427 0.689945 0.627104 O\n0.952560 0.883387 0.374952 O\n0.047440 0.116613 0.625048 O\n0.452560 0.116613 0.125048 O\n0.547440 0.883387 0.874952 O\n0.971823 0.766751 0.148089 O\n0.028177 0.233249 0.851911 O\n0.471823 0.233249 0.351911 O\n0.528177 0.766751 0.648089 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Dy",
"Mg",
"B",
"O"
],
"chemical_system": "B-Dy-Mg-O",
"density": 4.299717833649783,
"density_atomic": 0.10981294998552626,
"volume": 619.2347988917759,
"volume_molar": 5.483998709436126,
"formula_full": "Dy4 Mg4 B20 O40",
"formula_reduced": "DyMg(BO2)5",
"formula_anonymous": "ABC5D10",
"energy": -567.49755594,
"energy_per_atom": -8.345552293235293,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.01755594,
"band_gap": 6.088900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.365000Z",
"spacegroup": 14
},
{
"id": "mp-1111187",
"created_at": "2022-09-04T14:40:09.739132Z",
"structure_string": "Na2 Ag1 Au1 Br6\n1.0\n0.000000 5.377774 5.377774\n5.377774 0.000000 5.377774\n5.377774 5.377774 0.000000\nNa Ag Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n0.751894 0.248106 0.248106 Br\n0.248106 0.248106 0.751894 Br\n0.248106 0.751894 0.751894 Br\n0.248106 0.751894 0.248106 Br\n0.751894 0.248106 0.751894 Br\n0.751894 0.751894 0.248106 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Ag",
"Au",
"Br"
],
"chemical_system": "Ag-Au-Br-Na",
"density": 4.432147738595368,
"density_atomic": 0.032148622048774736,
"volume": 311.05532252139324,
"volume_molar": 18.732189363710283,
"formula_full": "Na2 Ag1 Au1 Br6",
"formula_reduced": "Na2AgAuBr6",
"formula_anonymous": "ABC2D6",
"energy": -28.141405070000005,
"energy_per_atom": -2.8141405070000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.93740507,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.316000Z",
"spacegroup": 225
},
{
"id": "mp-1039775",
"created_at": "2022-09-04T14:40:09.561217Z",
"structure_string": "Na1 Mg30 B1 O32\n1.0\n8.466831 0.000000 0.000000\n0.000000 8.466831 0.000000\n0.000000 0.000000 8.555547\nNa Mg B O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251054 0.251054 0.000000 Mg\n0.251054 0.748946 0.000000 Mg\n0.748946 0.251054 0.000000 Mg\n0.748946 0.748946 0.000000 Mg\n0.249367 0.249367 0.500000 Mg\n0.249367 0.750633 0.500000 Mg\n0.750633 0.249367 0.500000 Mg\n0.750633 0.750633 0.500000 Mg\n0.000000 0.248637 0.248822 Mg\n0.000000 0.751363 0.248822 Mg\n0.500000 0.254327 0.250205 Mg\n0.500000 0.745673 0.250205 Mg\n0.000000 0.248637 0.751178 Mg\n0.000000 0.751363 0.751178 Mg\n0.500000 0.254327 0.749795 Mg\n0.500000 0.745673 0.749795 Mg\n0.248637 0.000000 0.248822 Mg\n0.254327 0.500000 0.250205 Mg\n0.751363 0.000000 0.248822 Mg\n0.745673 0.500000 0.250205 Mg\n0.248637 0.000000 0.751178 Mg\n0.254327 0.500000 0.749795 Mg\n0.751363 0.000000 0.751178 Mg\n0.745673 0.500000 0.749795 Mg\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.262194 O\n0.000000 0.500000 0.245456 O\n0.500000 0.000000 0.245456 O\n0.500000 0.500000 0.253177 O\n0.000000 0.000000 0.737806 O\n0.000000 0.500000 0.754544 O\n0.500000 0.000000 0.754544 O\n0.500000 0.500000 0.746823 O\n0.250854 0.250854 0.248240 O\n0.250854 0.749146 0.248240 O\n0.749146 0.250854 0.248240 O\n0.749146 0.749146 0.248240 O\n0.250854 0.250854 0.751760 O\n0.250854 0.749146 0.751760 O\n0.749146 0.250854 0.751760 O\n0.749146 0.749146 0.751760 O\n0.000000 0.267375 0.000000 O\n0.000000 0.732625 0.000000 O\n0.500000 0.294523 0.000000 O\n0.500000 0.705477 0.000000 O\n0.000000 0.253406 0.500000 O\n0.000000 0.746594 0.500000 O\n0.500000 0.250259 0.500000 O\n0.500000 0.749741 0.500000 O\n0.267375 0.000000 0.000000 O\n0.294523 0.500000 0.000000 O\n0.732625 0.000000 0.000000 O\n0.705477 0.500000 0.000000 O\n0.253406 0.000000 0.500000 O\n0.250259 0.500000 0.500000 O\n0.746594 0.000000 0.500000 O\n0.749741 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-Na-O",
"density": 3.4518062329252848,
"density_atomic": 0.10434950904149617,
"volume": 613.3234414600784,
"volume_molar": 5.771125149812832,
"formula_full": "Na1 Mg30 B1 O32",
"formula_reduced": "NaMg30BO32",
"formula_anonymous": "ABC30D32",
"energy": -402.06189621,
"energy_per_atom": -6.28221712828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.07789621,
"band_gap": 4.1426,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.872000Z",
"spacegroup": 123
},
{
"id": "mp-1282801",
"created_at": "2022-09-04T14:40:09.564213Z",
"structure_string": "Li6 Mn2 Co6 O16\n1.0\n-2.897601 4.934133 -0.021695\n-0.045363 -3.336562 4.880199\n8.892071 5.046810 -0.050526\nLi Mn Co O\n6 2 6 16\ndirect\n0.749147 0.497827 0.243095 Li\n0.252006 0.503327 0.755905 Li\n0.999344 0.500035 0.001498 Li\n0.499907 0.499275 0.498196 Li\n0.001064 0.497950 0.497759 Li\n0.499892 0.503585 0.002434 Li\n0.994782 0.996942 0.999743 Mn\n0.503729 0.002259 0.500616 Mn\n0.496499 0.999025 0.999748 Co\n0.748629 0.997590 0.750755 Co\n0.254644 0.000770 0.754514 Co\n0.002890 0.000531 0.500125 Co\n0.252965 0.001077 0.248156 Co\n0.747139 0.000320 0.247896 Co\n0.885445 0.770900 0.120092 O\n0.393579 0.779508 0.620843 O\n0.105712 0.220090 0.878451 O\n0.614295 0.228858 0.381308 O\n0.104481 0.208507 0.380499 O\n0.596213 0.209862 0.876402 O\n0.908442 0.797222 0.620822 O\n0.392580 0.786097 0.121310 O\n0.138257 0.785210 0.389998 O\n0.632504 0.780974 0.890016 O\n0.647040 0.785124 0.390293 O\n0.135030 0.779860 0.886258 O\n0.358483 0.216690 0.610960 O\n0.855742 0.216922 0.112240 O\n0.869490 0.217274 0.608147 O\n0.360070 0.216389 0.111920 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.44479861193184,
"density_atomic": 0.10550568716877758,
"volume": 284.34486144816975,
"volume_molar": 5.707882600078586,
"formula_full": "Li6 Mn2 Co6 O16",
"formula_reduced": "Li3MnCo3O8",
"formula_anonymous": "AB3C3D8",
"energy": -202.24041202,
"energy_per_atom": -6.741347067333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.08441202,
"band_gap": 0.3096999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0035938,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.372000Z",
"spacegroup": 5
},
{
"id": "mp-1023000",
"created_at": "2022-09-04T14:40:09.573166Z",
"structure_string": "Na2 Mg12 Mn2\n1.0\n5.135228 0.000000 0.000000\n0.000000 6.360472 0.000000\n0.000000 0.000000 11.032889\nNa Mg Mn\n2 12 2\ndirect\n0.500000 0.500000 0.168206 Na\n0.500000 0.000000 0.668206 Na\n0.000000 0.752354 0.081887 Mg\n0.000000 0.247646 0.081887 Mg\n0.000000 0.000000 0.334136 Mg\n0.500000 0.258641 0.413470 Mg\n0.500000 0.741359 0.413470 Mg\n0.500000 0.000000 0.166180 Mg\n0.000000 0.252354 0.581887 Mg\n0.000000 0.747646 0.581887 Mg\n0.000000 0.500000 0.834136 Mg\n0.500000 0.758641 0.913470 Mg\n0.500000 0.241359 0.913470 Mg\n0.500000 0.500000 0.666180 Mg\n0.000000 0.500000 0.340765 Mn\n0.000000 0.000000 0.840765 Mn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Mn"
],
"chemical_system": "Mg-Mn-Na",
"density": 2.062143955793149,
"density_atomic": 0.044399865858257566,
"volume": 360.36144908812355,
"volume_molar": 13.563421068039085,
"formula_full": "Na2 Mg12 Mn2",
"formula_reduced": "NaMg6Mn",
"formula_anonymous": "ABC6",
"energy": -37.30537827,
"energy_per_atom": -2.331586141875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.30537827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8526067,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.184000Z",
"spacegroup": 38
},
{
"id": "mp-1043991",
"created_at": "2022-09-04T14:40:09.576245Z",
"structure_string": "La2 Mg2 Ta2 Fe2 O12\n1.0\n-0.000129 5.454329 -0.013552\n0.001872 -0.019602 8.032772\n5.618781 -0.000227 0.001288\nLa Mg Ta Fe O\n2 2 2 2 12\ndirect\n0.992172 0.249856 0.048941 La\n0.492056 0.749772 0.451329 La\n0.525924 0.256952 0.553772 Mg\n0.025825 0.757136 0.946453 Mg\n0.002659 0.498091 0.509707 Ta\n0.502791 0.998140 0.990264 Ta\n0.499005 0.499114 0.004387 Fe\n0.998821 0.998916 0.495525 Fe\n0.647293 0.769331 0.035182 O\n0.146751 0.269165 0.465187 O\n0.194604 0.938625 0.183640 O\n0.694331 0.438818 0.316282 O\n0.164216 0.570877 0.203461 O\n0.664397 0.070976 0.296356 O\n0.902051 0.734346 0.566619 O\n0.401694 0.234172 0.932938 O\n0.281851 0.557242 0.716314 O\n0.782030 0.057700 0.783732 O\n0.290952 0.925292 0.724810 O\n0.790573 0.425484 0.775100 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Mg",
"Ta",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mg-O-Ta",
"density": 6.691359007708056,
"density_atomic": 0.08124259303364038,
"volume": 246.17628823982187,
"volume_molar": 7.4125412977727,
"formula_full": "La2 Mg2 Ta2 Fe2 O12",
"formula_reduced": "LaMgTaFeO6",
"formula_anonymous": "ABCDE6",
"energy": -174.17942212,
"energy_per_atom": -8.708971106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.42342212,
"band_gap": 2.8630000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.436000Z",
"spacegroup": 7
},
{
"id": "mp-1227840",
"created_at": "2022-09-04T14:40:09.576986Z",
"structure_string": "Ba1 Nd1 Mn1 Co1 O5\n1.0\n3.980039 0.000000 0.000000\n0.000000 3.980039 0.000000\n0.000000 0.000000 7.888190\nBa Nd Mn Co O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.990506 Ba\n0.000000 0.000000 0.506131 Nd\n0.500000 0.500000 0.257368 Mn\n0.500000 0.500000 0.738448 Co\n0.500000 0.000000 0.692244 O\n0.000000 0.500000 0.692244 O\n0.500000 0.000000 0.310092 O\n0.000000 0.500000 0.310092 O\n0.500000 0.500000 0.002875 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
"Ba",
"Nd",
"Mn",
"Co",
"O"
],
"chemical_system": "Ba-Co-Mn-Nd-O",
"density": 6.318154991050173,
"density_atomic": 0.07202619811917677,
"volume": 124.95453369770154,
"volume_molar": 8.361042116974689,
"formula_full": "Ba1 Nd1 Mn1 Co1 O5",
"formula_reduced": "BaNdMnCoO5",
"formula_anonymous": "ABCDE5",
"energy": -70.71075880000001,
"energy_per_atom": -7.856750977777779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.9697588,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9980307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.735000Z",
"spacegroup": 99
},
{
"id": "mp-570545",
"created_at": "2022-09-04T14:40:09.577780Z",
"structure_string": "Cs2 Zn1 Fe1 C6 N6\n1.0\n0.000000 5.226134 5.226134\n5.226134 0.000000 5.226134\n5.226134 5.226134 0.000000\nCs Zn Fe C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Fe\n0.819782 0.180218 0.819782 C\n0.180218 0.819782 0.819782 C\n0.180218 0.819782 0.180218 C\n0.180218 0.180218 0.819782 C\n0.819782 0.180218 0.180218 C\n0.819782 0.819782 0.180218 C\n0.706832 0.293168 0.293168 N\n0.706832 0.706832 0.293168 N\n0.293168 0.293168 0.706832 N\n0.706832 0.293168 0.706832 N\n0.293168 0.706832 0.293168 N\n0.293168 0.706832 0.706832 N\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Cs",
"Zn",
"Fe",
"C",
"N"
],
"chemical_system": "C-Cs-Fe-N-Zn",
"density": 3.1594588070145373,
"density_atomic": 0.05604648284718018,
"volume": 285.4773250201372,
"volume_molar": 10.7449039691221,
"formula_full": "Cs2 Zn1 Fe1 C6 N6",
"formula_reduced": "Cs2ZnFe(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -121.38224622,
"energy_per_atom": -7.58639038875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.21624622,
"band_gap": 4.151199999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.819000Z",
"spacegroup": 225
},
{
"id": "mp-2659",
"created_at": "2022-09-04T14:40:09.579429Z",
"structure_string": "Li1 N3\n1.0\n1.677025 2.842534 0.000000\n-1.677025 2.842534 0.000000\n0.000000 1.480851 4.763721\nLi N\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.605811 0.605811 0.256707 N\n0.394189 0.394189 0.743293 N\n0.500000 0.500000 0.500000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"N"
],
"chemical_system": "Li-N",
"density": 1.790105988509919,
"density_atomic": 0.08807212453846916,
"volume": 45.41732155277841,
"volume_molar": 6.837737583325334,
"formula_full": "Li1 N3",
"formula_reduced": "LiN3",
"formula_anonymous": "AB3",
"energy": -28.52704753,
"energy_per_atom": -7.1317618825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.44404753,
"band_gap": 3.5823,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.92e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.361000Z",
"spacegroup": 12
},
{
"id": "mp-1183179",
"created_at": "2022-09-04T14:40:09.582790Z",
"structure_string": "Ac1 Nd1 Mg2\n1.0\n0.000000 4.002017 4.002017\n4.002017 0.000000 4.002017\n4.002017 4.002017 0.000000\nAc Nd Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ac",
"Nd",
"Mg"
],
"chemical_system": "Ac-Mg-Nd",
"density": 5.43849258512513,
"density_atomic": 0.031202774197724905,
"volume": 128.19372965534754,
"volume_molar": 19.30001711334723,
"formula_full": "Ac1 Nd1 Mg2",
"formula_reduced": "AcNdMg2",
"formula_anonymous": "ABC2",
"energy": -12.37259721,
"energy_per_atom": -3.0931493025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.37259721,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.17784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.875000Z",
"spacegroup": 225
}
]
}