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=-formula_reduced&page=11521",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=11519",
"results": [
{
"id": "mp-733968",
"created_at": "2022-09-04T14:44:23.978440Z",
"structure_string": "Ba4 Ca4 P8 H8 O32\n1.0\n8.038060 0.000000 0.000000\n0.000000 9.661333 0.000000\n0.000000 4.290222 9.007346\nBa Ca P H O\n4 4 8 8 32\ndirect\n0.354468 0.551524 0.773372 Ba\n0.854468 0.948476 0.226628 Ba\n0.645532 0.448476 0.226628 Ba\n0.145532 0.051524 0.773372 Ba\n0.358317 0.789379 0.274461 Ca\n0.858317 0.710621 0.725539 Ca\n0.641683 0.210621 0.725539 Ca\n0.141683 0.289379 0.274461 Ca\n0.237403 0.925770 0.498981 P\n0.737403 0.574230 0.501019 P\n0.762597 0.074230 0.501019 P\n0.262597 0.425770 0.498981 P\n0.437296 0.165867 0.073317 P\n0.937296 0.334133 0.926683 P\n0.562704 0.834133 0.926683 P\n0.062704 0.665867 0.073317 P\n0.521357 0.871540 0.515870 H\n0.021357 0.628460 0.484130 H\n0.478643 0.128460 0.484130 H\n0.978643 0.371540 0.515870 H\n0.331770 0.661738 0.047400 H\n0.831770 0.838262 0.952600 H\n0.668230 0.338262 0.952600 H\n0.168230 0.161738 0.047400 H\n0.660562 0.559897 0.646947 O\n0.160562 0.940103 0.353053 O\n0.339438 0.440103 0.353053 O\n0.839438 0.059897 0.646947 O\n0.365403 0.332203 0.638813 O\n0.865403 0.167797 0.361187 O\n0.634597 0.667797 0.361187 O\n0.134597 0.832203 0.638813 O\n0.213336 0.583484 0.491321 O\n0.713336 0.916516 0.508679 O\n0.786664 0.416516 0.508679 O\n0.286664 0.083484 0.491321 O\n0.406054 0.826113 0.516735 O\n0.906054 0.673887 0.483265 O\n0.593946 0.173887 0.483265 O\n0.093946 0.326113 0.516735 O\n0.027987 0.480021 0.821798 O\n0.527987 0.019979 0.178202 O\n0.972013 0.519979 0.178202 O\n0.472013 0.980021 0.821798 O\n0.391458 0.276225 0.142391 O\n0.891458 0.223775 0.857609 O\n0.608542 0.723775 0.857609 O\n0.108542 0.776225 0.142391 O\n0.535205 0.258425 0.926472 O\n0.035205 0.241575 0.073528 O\n0.464795 0.741575 0.073528 O\n0.964795 0.758425 0.926472 O\n0.228622 0.609306 0.021975 O\n0.728622 0.890694 0.978025 O\n0.771378 0.390694 0.978025 O\n0.271378 0.109306 0.021975 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"P",
"H",
"O"
],
"chemical_system": "Ba-Ca-H-O-P",
"density": 3.5073414458781005,
"density_atomic": 0.08005765896431602,
"volume": 699.4958474236774,
"volume_molar": 7.522254382537266,
"formula_full": "Ba4 Ca4 P8 H8 O32",
"formula_reduced": "BaCaP2(HO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -401.62843602,
"energy_per_atom": -7.1719363575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.64443602,
"band_gap": 5.327,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003685,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.722000Z",
"spacegroup": 14
},
{
"id": "mp-1183285",
"created_at": "2022-09-04T14:47:03.504417Z",
"structure_string": "Ba1 Ca1 O3\n1.0\n4.464426 0.000000 0.000000\n0.000000 4.464426 0.000000\n0.000000 0.000000 4.464426\nBa Ca O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"O"
],
"chemical_system": "Ba-Ca-O",
"density": 4.206416658059623,
"density_atomic": 0.056191822518043014,
"volume": 88.98091885869187,
"volume_molar": 10.71711236642362,
"formula_full": "Ba1 Ca1 O3",
"formula_reduced": "BaCaO3",
"formula_anonymous": "ABC3",
"energy": -30.16841934,
"energy_per_atom": -6.033683868,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.10741934,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.915000Z",
"spacegroup": 221
},
{
"id": "mp-1018097",
"created_at": "2022-09-04T14:45:23.559945Z",
"structure_string": "Ba1 Ca1 O2\n1.0\n3.760311 0.000000 0.000000\n0.000000 3.760311 0.000000\n0.000000 0.000000 5.308518\nBa Ca O\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"O"
],
"chemical_system": "Ba-Ca-O",
"density": 4.632472302367921,
"density_atomic": 0.053289195862351396,
"volume": 75.06211972746213,
"volume_molar": 11.300866268568747,
"formula_full": "Ba1 Ca1 O2",
"formula_reduced": "BaCaO2",
"formula_anonymous": "ABC2",
"energy": -25.28187579,
"energy_per_atom": -6.3204689475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.90787579,
"band_gap": 2.1198,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.289000Z",
"spacegroup": 123
},
{
"id": "mp-756930",
"created_at": "2022-09-04T14:41:33.563467Z",
"structure_string": "Ba4 Ca4 O8\n1.0\n3.764124 0.000000 0.000000\n0.000000 6.324430 0.000000\n0.000000 0.000000 12.261734\nBa Ca O\n4 4 8\ndirect\n0.250000 0.593575 0.642214 Ba\n0.250000 0.093575 0.857786 Ba\n0.750000 0.406425 0.357786 Ba\n0.750000 0.906425 0.142214 Ba\n0.250000 0.908979 0.392709 Ca\n0.250000 0.408979 0.107291 Ca\n0.750000 0.591021 0.892709 Ca\n0.750000 0.091021 0.607291 Ca\n0.250000 0.215878 0.518318 O\n0.250000 0.715878 0.981682 O\n0.250000 0.651155 0.252285 O\n0.250000 0.151155 0.247715 O\n0.750000 0.848845 0.752285 O\n0.750000 0.348845 0.747715 O\n0.750000 0.784122 0.481682 O\n0.750000 0.284122 0.018318 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"O"
],
"chemical_system": "Ba-Ca-O",
"density": 4.764929121330527,
"density_atomic": 0.054812900033317374,
"volume": 291.9020885644545,
"volume_molar": 10.986721659207072,
"formula_full": "Ba4 Ca4 O8",
"formula_reduced": "BaCaO2",
"formula_anonymous": "ABC2",
"energy": -103.45333544,
"energy_per_atom": -6.465833465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.95733544,
"band_gap": 2.8163000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.913000Z",
"spacegroup": 62
},
{
"id": "mp-1522623",
"created_at": "2022-09-04T14:45:36.902409Z",
"structure_string": "Ba1 Ca1 Ni4 O12\n1.0\n5.531096 0.000000 0.000000\n0.000000 5.531096 0.000000\n-0.000000 -0.000000 7.750409\nBa Ca Ni O\n1 1 4 12\ndirect\n0.500000 0.500000 -0.000000 Ba\n-0.000000 -0.000000 0.500000 Ca\n0.000000 0.500000 0.748237 Ni\n-0.000000 0.500000 0.251763 Ni\n0.500000 0.000000 0.748237 Ni\n0.500000 -0.000000 0.251763 Ni\n0.236450 0.236450 0.732670 O\n0.236450 0.236450 0.267330 O\n0.763550 0.763550 0.732670 O\n0.763550 0.763550 0.267330 O\n0.763550 0.236450 0.732670 O\n0.763550 0.236450 0.267330 O\n0.236450 0.763550 0.267330 O\n0.236450 0.763550 0.732670 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Ni",
"O"
],
"chemical_system": "Ba-Ca-Ni-O",
"density": 4.231187259823093,
"density_atomic": 0.0759146319817227,
"volume": 237.10844049581513,
"volume_molar": 7.93278002249935,
"formula_full": "Ba1 Ca1 Ni4 O12",
"formula_reduced": "BaCa(NiO3)4",
"formula_anonymous": "ABC4D12",
"energy": -101.76273242,
"energy_per_atom": -5.653485134444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.35473242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.4736212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.504000Z",
"spacegroup": 123
},
{
"id": "mp-1044567",
"created_at": "2022-09-04T14:47:15.689610Z",
"structure_string": "Ba1 Ca1 Ni4 O8\n1.0\n2.673264 -4.630229 0.000000\n2.673264 4.630229 0.000000\n0.000000 0.000000 7.888345\nBa Ca Ni O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.766387 Ni\n0.666667 0.333333 0.766387 Ni\n0.333333 0.666667 0.233613 Ni\n0.666667 0.333333 0.233613 Ni\n0.334856 0.334856 0.696354 O\n0.665144 0.000000 0.696354 O\n0.000000 0.665144 0.696354 O\n0.665144 0.665144 0.303646 O\n0.000000 0.334856 0.303646 O\n0.334856 0.000000 0.303646 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Ni",
"O"
],
"chemical_system": "Ba-Ca-Ni-O",
"density": 4.593274504230262,
"density_atomic": 0.07169152571393549,
"volume": 195.2810999707691,
"volume_molar": 8.400073369940026,
"formula_full": "Ba1 Ca1 Ni4 O8",
"formula_reduced": "BaCa(NiO2)4",
"formula_anonymous": "ABC4D8",
"energy": -87.99005761,
"energy_per_atom": -6.285004115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.33005761,
"band_gap": 0.4914999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.143000Z",
"spacegroup": 162
},
{
"id": "mp-1047971",
"created_at": "2022-09-04T14:42:04.411600Z",
"structure_string": "Ba4 Ca4 Ni4 F28\n1.0\n10.594768 0.000000 0.000000\n0.000000 5.699647 0.000000\n0.000000 0.306738 9.919482\nBa Ca Ni F\n4 4 4 28\ndirect\n0.333325 0.737874 0.507231 Ba\n0.833325 0.262126 0.992769 Ba\n0.666675 0.262126 0.492769 Ba\n0.166675 0.737874 0.007231 Ba\n0.407999 0.291606 0.822075 Ca\n0.907999 0.708394 0.677925 Ca\n0.092001 0.291606 0.322075 Ca\n0.592001 0.708394 0.177925 Ca\n0.622285 0.808740 0.807625 Ni\n0.377715 0.191260 0.192375 Ni\n0.877715 0.808740 0.307625 Ni\n0.122285 0.191260 0.692375 Ni\n0.421123 0.906615 0.108216 F\n0.032420 0.656953 0.367651 F\n0.702352 0.537498 0.737345 F\n0.297648 0.462502 0.262655 F\n0.456378 0.092927 0.353555 F\n0.798938 0.720456 0.476606 F\n0.773284 0.991485 0.747647 F\n0.956378 0.907073 0.146445 F\n0.467580 0.656953 0.867651 F\n0.202352 0.462502 0.762655 F\n0.078877 0.906615 0.608216 F\n0.578877 0.093385 0.891784 F\n0.273284 0.008515 0.752353 F\n0.957134 0.613806 0.885170 F\n0.543622 0.907073 0.646445 F\n0.043622 0.092927 0.853555 F\n0.226716 0.008515 0.252353 F\n0.921123 0.093385 0.391784 F\n0.457134 0.386194 0.614830 F\n0.967580 0.343047 0.632349 F\n0.042866 0.386194 0.114830 F\n0.726716 0.991485 0.247647 F\n0.542866 0.613806 0.385170 F\n0.298938 0.279544 0.023394 F\n0.201062 0.279544 0.523394 F\n0.701062 0.720456 0.976606 F\n0.532420 0.343047 0.132349 F\n0.797648 0.537498 0.237345 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Ni",
"F"
],
"chemical_system": "Ba-Ca-F-Ni",
"density": 4.09269796290794,
"density_atomic": 0.0667777200983761,
"volume": 599.0021812825072,
"volume_molar": 9.01818862807574,
"formula_full": "Ba4 Ca4 Ni4 F28",
"formula_reduced": "BaCaNiF7",
"formula_anonymous": "ABCD7",
"energy": -223.01926918,
"energy_per_atom": -5.5754817295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.91926918,
"band_gap": 1.9832,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9995367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.122000Z",
"spacegroup": 14
},
{
"id": "mp-1517136",
"created_at": "2022-09-04T14:44:06.259137Z",
"structure_string": "Ba1 Ca1 Ni1 Bi1 O6\n1.0\n0.000000 -4.109716 -4.109716\n4.109716 0.000000 -4.109716\n4.109716 -4.109716 -0.000000\nBa Ca Ni Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Ni\n-0.000000 0.000000 -0.000000 Bi\n0.743910 0.256090 0.256090 O\n0.256090 0.743910 0.743910 O\n0.743910 0.256090 0.743910 O\n0.256090 0.743910 0.256090 O\n0.743910 0.743910 0.256090 O\n0.256090 0.256090 0.743910 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Ni",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-Ni-O",
"density": 6.47204155163475,
"density_atomic": 0.07203350891333106,
"volume": 138.82427985053113,
"volume_molar": 8.360193541655303,
"formula_full": "Ba1 Ca1 Ni1 Bi1 O6",
"formula_reduced": "BaCaNiBiO6",
"formula_anonymous": "ABCDE6",
"energy": -62.18458478,
"energy_per_atom": -6.2184584780000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.52158478,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.809000Z",
"spacegroup": 216
},
{
"id": "mp-1521688",
"created_at": "2022-09-04T14:45:26.516120Z",
"structure_string": "Ba4 Ca4 Nd4 Sb4 O24\n1.0\n8.505053 0.000000 0.000000\n0.000000 8.516575 0.000000\n0.000000 0.000000 8.514138\nBa Ca Nd Sb O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.500000 -0.000000 -0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.750000 Nd\n0.250000 0.750000 0.250000 Nd\n0.750000 0.250000 0.250000 Nd\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.020315 0.191295 0.284280 O\n0.979685 0.808705 0.284280 O\n0.979685 0.191295 0.715720 O\n0.020315 0.808705 0.715720 O\n0.304681 0.020022 0.209409 O\n0.304681 0.979978 0.790591 O\n0.695319 0.979978 0.209409 O\n0.695319 0.020022 0.790591 O\n0.218144 0.276336 0.018432 O\n0.781856 0.276336 0.981568 O\n0.218144 0.723664 0.981568 O\n0.781856 0.723664 0.018432 O\n0.479685 0.308705 0.215720 O\n0.520315 0.691295 0.215720 O\n0.520315 0.308705 0.784280 O\n0.479685 0.691295 0.784280 O\n0.195319 0.479978 0.290591 O\n0.195319 0.520022 0.709409 O\n0.804681 0.520022 0.290591 O\n0.804681 0.479978 0.709409 O\n0.281856 0.223664 0.481568 O\n0.718144 0.223664 0.518432 O\n0.281856 0.776336 0.518432 O\n0.718144 0.776336 0.481568 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-Nd-O-Sb",
"density": 5.80951775960664,
"density_atomic": 0.06486005410451873,
"volume": 616.7124056902883,
"volume_molar": 9.284822288762852,
"formula_full": "Ba4 Ca4 Nd4 Sb4 O24",
"formula_reduced": "BaCaNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -289.19023846,
"energy_per_atom": -7.2297559614999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.70223846,
"band_gap": 3.486,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.374000Z",
"spacegroup": 48
},
{
"id": "mp-1521716",
"created_at": "2022-09-04T14:43:20.113243Z",
"structure_string": "Ba1 Ca1 Nd1 Sb1 O6\n1.0\n0.000000 -4.294268 -4.294268\n4.294268 0.000000 -4.294268\n4.294268 -4.294268 -0.000000\nBa Ca Nd Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n-0.000000 -0.000000 -0.000000 Nd\n0.500000 0.500000 0.500000 Sb\n0.732743 0.267257 0.267257 O\n0.267257 0.732743 0.732743 O\n0.732743 0.267257 0.732743 O\n0.267257 0.732743 0.267257 O\n0.732743 0.732743 0.267257 O\n0.267257 0.267257 0.732743 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-Nd-O-Sb",
"density": 5.655426300666863,
"density_atomic": 0.06313970815199084,
"volume": 158.3789392236,
"volume_molar": 9.537802654240044,
"formula_full": "Ba1 Ca1 Nd1 Sb1 O6",
"formula_reduced": "BaCaNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -71.5132167,
"energy_per_atom": -7.15132167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.3912167,
"band_gap": 3.2332000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.069000Z",
"spacegroup": 216
},
{
"id": "mp-1521785",
"created_at": "2022-09-04T14:48:26.787222Z",
"structure_string": "Ba2 Ca2 Nd2 Sb2 O12\n1.0\n5.963137 0.003772 -0.031354\n-0.000968 6.025129 -0.015567\n-0.050121 -0.026700 8.517371\nBa Ca Nd Sb O\n2 2 2 2 12\ndirect\n0.506135 0.530003 0.250018 Ba\n0.493865 0.469997 0.749982 Ba\n0.991182 0.037545 0.254747 Ca\n0.008818 0.962455 0.745253 Ca\n0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.229622 0.188607 0.937726 O\n0.271447 0.693432 0.524522 O\n0.770378 0.811393 0.062274 O\n0.728553 0.306568 0.475478 O\n0.305502 0.733226 0.962754 O\n0.178956 0.220187 0.555557 O\n0.694498 0.266774 0.037246 O\n0.821044 0.779813 0.444443 O\n0.394119 0.003501 0.228651 O\n0.060056 0.439718 0.270045 O\n0.605881 0.996499 0.771349 O\n0.939944 0.560282 0.729955 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-Nd-O-Sb",
"density": 5.854138314841395,
"density_atomic": 0.06535821793608877,
"volume": 306.0058953803975,
"volume_molar": 9.214052876852938,
"formula_full": "Ba2 Ca2 Nd2 Sb2 O12",
"formula_reduced": "BaCaNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -144.67447605,
"energy_per_atom": -7.2337238025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.43047605,
"band_gap": 3.4966,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:33.328000Z",
"spacegroup": 2
},
{
"id": "mp-1519686",
"created_at": "2022-09-04T14:47:06.316103Z",
"structure_string": "Ba2 Ca2 Nd2 Nb2 O12\n1.0\n5.956606 -0.005082 0.032686\n-0.000461 6.040319 -0.033839\n0.052398 -0.042627 8.508301\nBa Ca Nd Nb O\n2 2 2 2 12\ndirect\n0.994977 0.034806 0.250865 Ba\n0.005023 0.965194 0.749135 Ba\n0.510534 0.541628 0.254750 Ca\n0.489466 0.458372 0.745250 Ca\n0.500000 -0.000000 -0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.500000 -0.000000 Nb\n0.500000 -0.000000 0.500000 Nb\n0.188476 0.228847 0.957985 O\n0.323375 0.718625 0.559204 O\n0.811524 0.771153 0.042015 O\n0.676625 0.281375 0.440796 O\n0.272737 0.684899 0.935169 O\n0.225330 0.188740 0.529998 O\n0.727263 0.315101 0.064831 O\n0.774670 0.811260 0.470002 O\n0.430933 0.936489 0.270380 O\n0.113441 0.497177 0.228424 O\n0.569067 0.063511 0.729620 O\n0.886559 0.502823 0.771576 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Nd",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Nb-Nd-O",
"density": 5.539141664154371,
"density_atomic": 0.06533641205887093,
"volume": 306.1080241440123,
"volume_molar": 9.217128045803602,
"formula_full": "Ba2 Ca2 Nd2 Nb2 O12",
"formula_reduced": "BaCaNdNbO6",
"formula_anonymous": "ABCDE6",
"energy": -163.95315269000002,
"energy_per_atom": -8.1976576345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.70915269,
"band_gap": 3.0381,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.943000Z",
"spacegroup": 2
}
]
}