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{
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"results": [
{
"id": "mp-1517593",
"created_at": "2022-09-04T14:44:57.639841Z",
"structure_string": "Ba2 Sr2 Sm2 Mn2 O12\n1.0\n5.933095 0.000774 0.017906\n0.007519 5.936680 -0.034387\n0.033585 -0.040488 8.393826\nBa Sr Sm Mn O\n2 2 2 2 12\ndirect\n0.997812 0.010845 0.250487 Ba\n0.002188 0.989155 0.749513 Ba\n0.504632 0.525443 0.252965 Sr\n0.495368 0.474557 0.747035 Sr\n0.500000 -0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.000000 0.500000 0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.214437 0.257047 0.977018 O\n0.295665 0.745550 0.525492 O\n0.785563 0.742953 0.022982 O\n0.704335 0.254450 0.474508 O\n0.249074 0.708872 0.971269 O\n0.253581 0.212263 0.516427 O\n0.750926 0.291128 0.028731 O\n0.746419 0.787737 0.483573 O\n0.465175 0.978092 0.271136 O\n0.053550 0.504807 0.228109 O\n0.534825 0.021908 0.728864 O\n0.946450 0.495193 0.771891 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-Mn-O-Sm-Sr",
"density": 5.911486427285086,
"density_atomic": 0.06764918217006421,
"volume": 295.6428940962172,
"volume_molar": 8.902015614705967,
"formula_full": "Ba2 Sr2 Sm2 Mn2 O12",
"formula_reduced": "BaSrSmMnO6",
"formula_anonymous": "ABCDE6",
"energy": -149.7457249,
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"energy_uncorrected": -138.1657249,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.273000Z",
"spacegroup": 2
},
{
"id": "mp-1227610",
"created_at": "2022-09-04T14:45:57.614158Z",
"structure_string": "Ba2 Sr2 Si8 N8 O8\n1.0\n7.349225 0.000000 0.000000\n0.850942 7.347276 0.000000\n1.713175 0.064571 7.248509\nBa Sr Si N O\n2 2 8 8 8\ndirect\n0.704148 0.821578 0.790529 Ba\n0.708322 0.314079 0.758278 Ba\n0.212324 0.812553 0.749305 Sr\n0.202409 0.313854 0.784504 Sr\n0.373979 0.401393 0.214349 Si\n0.579130 0.646156 0.406175 Si\n0.989600 0.554121 0.414734 Si\n0.786796 0.304294 0.216646 Si\n0.278887 0.807454 0.214892 Si\n0.083507 0.146649 0.413934 Si\n0.877933 0.898650 0.219278 Si\n0.486271 0.056349 0.411110 Si\n0.205625 0.590200 0.274022 N\n0.308418 0.219571 0.367292 N\n0.430850 0.839532 0.361656 N\n0.583791 0.463608 0.261775 N\n0.806988 0.714762 0.371175 N\n0.929033 0.336921 0.372832 N\n0.706061 0.088044 0.272326 N\n0.078000 0.962759 0.279015 N\n0.996330 0.560126 0.634967 O\n0.903590 0.314519 0.006031 O\n0.376601 0.823572 0.998915 O\n0.479100 0.065794 0.633613 O\n0.507098 0.590254 0.624864 O\n0.925810 0.837707 0.006168 O\n0.399440 0.342439 0.002881 O\n0.030162 0.088362 0.633932 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Si",
"N",
"O"
],
"chemical_system": "Ba-N-O-Si-Sr",
"density": 3.8803994969679976,
"density_atomic": 0.0715387670192697,
"volume": 391.3961781373435,
"volume_molar": 8.418010277389703,
"formula_full": "Ba2 Sr2 Si8 N8 O8",
"formula_reduced": "BaSrSi4(NO)4",
"formula_anonymous": "ABC4D4E4",
"energy": -222.41217171,
"energy_per_atom": -7.943291846785714,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -214.02817171,
"band_gap": 3.5329000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.895000Z",
"spacegroup": 1
},
{
"id": "mp-1227347",
"created_at": "2022-09-04T14:40:35.950928Z",
"structure_string": "Ba2 Sr2 Si8\n1.0\n4.684370 -4.737780 0.000000\n4.684370 4.737780 0.000000\n0.000000 0.000000 6.670715\nBa Sr Si\n2 2 8\ndirect\n0.125489 0.874511 0.750000 Ba\n0.874511 0.125489 0.250000 Ba\n0.375549 0.375549 0.000000 Sr\n0.624451 0.624451 0.500000 Sr\n0.422051 0.176265 0.453099 Si\n0.577949 0.823735 0.953099 Si\n0.082412 0.662978 0.290885 Si\n0.917588 0.337022 0.790885 Si\n0.823735 0.577949 0.046901 Si\n0.662978 0.082412 0.709115 Si\n0.176265 0.422051 0.546901 Si\n0.337022 0.917588 0.209115 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"Si"
],
"chemical_system": "Ba-Si-Sr",
"density": 3.7831434368891936,
"density_atomic": 0.04052777701037998,
"volume": 296.0932201370571,
"volume_molar": 14.8592920812252,
"formula_full": "Ba2 Sr2 Si8",
"formula_reduced": "BaSrSi4",
"formula_anonymous": "ABC4",
"energy": -54.27474927,
"energy_per_atom": -4.5228957725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -54.84274927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.585000Z",
"spacegroup": 20
},
{
"id": "mp-1518103",
"created_at": "2022-09-04T14:40:28.075354Z",
"structure_string": "Ba2 Sr2 Pr2 W2 O12\n1.0\n6.087179 -0.006364 -0.040423\n-0.010634 6.102823 -0.007680\n-0.062479 -0.015930 8.570571\nBa Sr Pr W O\n2 2 2 2 12\ndirect\n0.507451 0.528099 0.248779 Ba\n0.492549 0.471901 0.751221 Ba\n0.992322 0.035581 0.253471 Sr\n0.007678 0.964419 0.746529 Sr\n0.000000 0.500000 -0.000000 Pr\n0.500000 -0.000000 0.500000 Pr\n0.500000 -0.000000 -0.000000 W\n0.000000 0.500000 0.500000 W\n0.235184 0.193234 0.955454 O\n0.263843 0.694637 0.528268 O\n0.764816 0.806766 0.044546 O\n0.736157 0.305363 0.471732 O\n0.299915 0.737695 0.955603 O\n0.189517 0.226362 0.546035 O\n0.700085 0.262305 0.044397 O\n0.810483 0.773638 0.453965 O\n0.412554 0.998537 0.226636 O\n0.069586 0.469971 0.272156 O\n0.587446 0.001463 0.773364 O\n0.930414 0.530029 0.727844 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Pr",
"W",
"O"
],
"chemical_system": "Ba-O-Pr-Sr-W",
"density": 6.73550404004938,
"density_atomic": 0.06281975479254893,
"volume": 318.37118858624075,
"volume_molar": 9.586380557974234,
"formula_full": "Ba2 Sr2 Pr2 W2 O12",
"formula_reduced": "BaSrPrWO6",
"formula_anonymous": "ABCDE6",
"energy": -162.90863902,
"energy_per_atom": -8.145431951,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -145.78863902,
"band_gap": 2.1063,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.910000Z",
"spacegroup": 2
},
{
"id": "mp-1521162",
"created_at": "2022-09-04T14:39:20.933699Z",
"structure_string": "Ba2 Sr2 Pr2 V2 O12\n1.0\n5.966096 -0.013124 -0.026783\n-0.016323 5.961770 -0.035369\n-0.042023 -0.053555 8.425526\nBa Sr Pr V O\n2 2 2 2 12\ndirect\n0.503856 0.518571 0.249620 Ba\n0.496144 0.481429 0.750380 Ba\n0.994248 0.032579 0.254529 Sr\n0.005752 0.967421 0.745471 Sr\n0.000000 0.500000 0.000000 Pr\n0.500000 -0.000000 0.500000 Pr\n0.500000 -0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.248610 0.196662 0.959657 O\n0.250206 0.697889 0.525221 O\n0.751390 0.803338 0.040343 O\n0.749794 0.302111 0.474779 O\n0.301961 0.749614 0.966899 O\n0.189753 0.240290 0.536463 O\n0.698039 0.250386 0.033101 O\n0.810247 0.759710 0.463537 O\n0.426141 0.000430 0.223709 O\n0.052755 0.470917 0.276158 O\n0.573859 -0.000430 0.776291 O\n0.947245 0.529083 0.723842 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Pr",
"V",
"O"
],
"chemical_system": "Ba-O-Pr-Sr-V",
"density": 5.683123610505093,
"density_atomic": 0.06674155143394413,
"volume": 299.6633966442109,
"volume_molar": 9.023075776055748,
"formula_full": "Ba2 Sr2 Pr2 V2 O12",
"formula_reduced": "BaSrPrVO6",
"formula_anonymous": "ABCDE6",
"energy": -155.39920703,
"energy_per_atom": -7.769960351500001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -143.75520703,
"band_gap": 1.8192,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.278000Z",
"spacegroup": 2
},
{
"id": "mp-1517332",
"created_at": "2022-09-04T14:47:29.031344Z",
"structure_string": "Ba2 Sr2 Pr2 Ti2 O12\n1.0\n6.025946 0.000618 -0.029254\n-0.000301 6.046575 -0.027934\n-0.042403 -0.040840 8.515199\nBa Sr Pr Ti O\n2 2 2 2 12\ndirect\n0.505860 0.526996 0.250157 Ba\n0.494140 0.473004 0.749843 Ba\n0.991525 0.035732 0.255253 Sr\n0.008475 0.964268 0.744747 Sr\n-0.000000 0.500000 -0.000000 Pr\n0.500000 -0.000000 0.500000 Pr\n0.500000 -0.000000 -0.000000 Ti\n-0.000000 0.500000 0.500000 Ti\n0.238910 0.194649 0.953918 O\n0.259249 0.697749 0.532104 O\n0.761090 0.805351 0.046082 O\n0.740751 0.302251 0.467896 O\n0.304559 0.741244 0.961986 O\n0.187772 0.232572 0.542627 O\n0.695441 0.258756 0.038014 O\n0.812228 0.767428 0.457373 O\n0.415067 0.992885 0.226686 O\n0.064962 0.466115 0.272677 O\n0.584933 0.007115 0.773314 O\n0.935038 0.533885 0.727323 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Pr",
"Ti",
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],
"chemical_system": "Ba-O-Pr-Sr-Ti",
"density": 5.4563188857143174,
"density_atomic": 0.06446450223329005,
"volume": 310.24826543486165,
"volume_molar": 9.341793624972897,
"formula_full": "Ba2 Sr2 Pr2 Ti2 O12",
"formula_reduced": "BaSrPrTiO6",
"formula_anonymous": "ABCDE6",
"energy": -156.33484567,
"energy_per_atom": -7.8167422835,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.588000Z",
"spacegroup": 2
},
{
"id": "mp-1522690",
"created_at": "2022-09-04T14:44:13.433824Z",
"structure_string": "Ba2 Sr2 Pr2 Sn2 O12\n1.0\n6.128975 -0.003384 -0.023106\n-0.004879 6.186086 -0.021538\n-0.034270 -0.031909 8.666047\nBa Sr Pr Sn O\n2 2 2 2 12\ndirect\n0.507382 0.532058 0.249949 Ba\n0.492618 0.467942 0.750051 Ba\n0.988560 0.039886 0.253406 Sr\n0.011440 0.960114 0.746594 Sr\n0.000000 0.500000 0.000000 Pr\n0.500000 0.000000 0.500000 Pr\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.226213 0.195425 0.949780 O\n0.270422 0.701362 0.539069 O\n0.773787 0.804575 0.050220 O\n0.729578 0.298638 0.460931 O\n0.302716 0.731018 0.956008 O\n0.189597 0.223231 0.549505 O\n0.697284 0.268982 0.043992 O\n0.810403 0.776769 0.450495 O\n0.402070 0.982081 0.233400 O\n0.075414 0.456584 0.265927 O\n0.597930 0.017919 0.766600 O\n0.924586 0.543416 0.734073 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.868328066480568,
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"volume": 328.5584218025784,
"volume_molar": 9.8931253198929,
"formula_full": "Ba2 Sr2 Pr2 Sn2 O12",
"formula_reduced": "BaSrPrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -140.35814928,
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"energy_above_hull": null,
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"energy_uncorrected": -132.11414928,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.203000Z",
"spacegroup": 2
},
{
"id": "mp-1519366",
"created_at": "2022-09-04T14:48:11.018764Z",
"structure_string": "Ba2 Sr2 Pr2 Sb2 O12\n1.0\n6.074147 -0.001661 -0.018414\n-0.006273 6.097387 -0.012125\n-0.032137 -0.022245 8.597221\nBa Sr Pr Sb O\n2 2 2 2 12\ndirect\n0.505018 0.522649 0.250055 Ba\n0.494982 0.477351 0.749945 Ba\n0.992978 0.031960 0.252519 Sr\n0.007022 0.968040 0.747481 Sr\n0.000000 0.500000 0.000000 Pr\n0.500000 0.000000 0.500000 Pr\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.237707 0.196909 0.956134 O\n0.261564 0.700382 0.527953 O\n0.762293 0.803091 0.043866 O\n0.738436 0.299618 0.472047 O\n0.299577 0.739601 0.963846 O\n0.191118 0.231815 0.542122 O\n0.700423 0.260399 0.036154 O\n0.808882 0.768185 0.457878 O\n0.418459 0.995752 0.229188 O\n0.060010 0.465077 0.270255 O\n0.581541 0.004248 0.770812 O\n0.939990 0.534923 0.729745 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Sb",
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],
"chemical_system": "Ba-O-Pr-Sb-Sr",
"density": 6.087272345598759,
"density_atomic": 0.06281308573975673,
"volume": 318.4049910055805,
"volume_molar": 9.587398372610698,
"formula_full": "Ba2 Sr2 Pr2 Sb2 O12",
"formula_reduced": "BaSrPrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -144.22481018,
"energy_per_atom": -7.211240509,
"energy_above_hull": null,
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"energy_uncorrected": -135.98081018,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.822000Z",
"spacegroup": 2
},
{
"id": "mp-1519309",
"created_at": "2022-09-04T14:45:56.988207Z",
"structure_string": "Ba2 Sr2 Pr2 Nb2 O12\n1.0\n6.075182 0.010327 0.021413\n0.014893 6.135466 -0.025877\n0.036329 -0.030894 8.616754\nBa Sr Pr Nb O\n2 2 2 2 12\ndirect\n0.993550 0.030604 0.250397 Ba\n0.006450 0.969396 0.749603 Ba\n0.509340 0.538515 0.252027 Sr\n0.490660 0.461485 0.747973 Sr\n0.500000 0.000000 -0.000000 Pr\n0.000000 0.500000 0.500000 Pr\n0.000000 0.500000 -0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.193592 0.234700 0.958399 O\n0.314187 0.727451 0.547427 O\n0.806408 0.765300 0.041601 O\n0.685813 0.272549 0.452573 O\n0.267354 0.691287 0.951853 O\n0.233787 0.194351 0.534385 O\n0.732646 0.308713 0.048147 O\n0.766213 0.805649 0.465615 O\n0.429245 0.962303 0.270808 O\n0.090316 0.489717 0.228597 O\n0.570755 0.037697 0.729192 O\n0.909684 0.510283 0.771403 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-Nb-O-Pr-Sr",
"density": 5.73649367504305,
"density_atomic": 0.06227221218451694,
"volume": 321.1705397704292,
"volume_molar": 9.670670992313513,
"formula_full": "Ba2 Sr2 Pr2 Nb2 O12",
"formula_reduced": "BaSrPrNbO6",
"formula_anonymous": "ABCDE6",
"energy": -163.42801478,
"energy_per_atom": -8.171400739000001,
"energy_above_hull": null,
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"energy_uncorrected": -155.18401478,
"band_gap": 3.0167,
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"updated_at": "2021-11-28T01:37:11.373000Z",
"spacegroup": 2
},
{
"id": "mp-1522632",
"created_at": "2022-09-04T14:39:42.333348Z",
"structure_string": "Ba2 Sr2 Pr2 Hf2 O12\n1.0\n6.103668 -0.003891 0.019917\n-0.002373 6.193118 -0.019934\n0.029536 -0.026976 8.658426\nBa Sr Pr Hf O\n2 2 2 2 12\ndirect\n0.992126 0.034477 0.250464 Ba\n0.007874 0.965523 0.749536 Ba\n0.511809 0.540969 0.252144 Sr\n0.488191 0.459031 0.747856 Sr\n0.500000 0.000000 -0.000000 Pr\n-0.000000 0.500000 0.500000 Pr\n-0.000000 0.500000 -0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.194452 0.229116 0.954312 O\n0.312713 0.723364 0.552392 O\n0.805548 0.770884 0.045688 O\n0.687287 0.276636 0.447608 O\n0.274302 0.692956 0.948320 O\n0.227669 0.197393 0.538986 O\n0.725698 0.307044 0.051680 O\n0.772331 0.802607 0.461014 O\n0.422036 0.954412 0.267299 O\n0.098402 0.482331 0.232237 O\n0.577964 0.045588 0.732701 O\n0.901598 0.517669 0.767763 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Pr",
"Hf",
"O"
],
"chemical_system": "Ba-Hf-O-Pr-Sr",
"density": 6.497712935692518,
"density_atomic": 0.061108282735170126,
"volume": 327.28787497884053,
"volume_molar": 9.8548682608193,
"formula_full": "Ba2 Sr2 Pr2 Hf2 O12",
"formula_reduced": "BaSrPrHfO6",
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"updated_at": "2021-11-28T01:34:38.471000Z",
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},
{
"id": "mp-1522515",
"created_at": "2022-09-04T14:41:16.427604Z",
"structure_string": "Ba2 Sr2 Pr2 Co2 O12\n1.0\n5.905290 0.030850 0.000690\n0.030975 5.894484 -0.003774\n0.001077 -0.005277 8.408401\nBa Sr Pr Co O\n2 2 2 2 12\ndirect\n0.999786 0.002740 0.249620 Ba\n0.000214 0.997260 0.750380 Ba\n0.499551 0.503204 0.250259 Sr\n0.500449 0.496796 0.749741 Sr\n0.500000 -0.000000 -0.000000 Pr\n-0.000000 0.500000 0.500000 Pr\n-0.000000 0.500000 -0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.213624 0.268145 0.987991 O\n0.288048 0.758630 0.511755 O\n0.786376 0.731855 0.012009 O\n0.711952 0.241370 0.488245 O\n0.238841 0.711086 0.987683 O\n0.270482 0.212708 0.511588 O\n0.761159 0.288914 0.012317 O\n0.729518 0.787292 0.488412 O\n0.478534 0.998153 0.274763 O\n0.027266 0.499243 0.225051 O\n0.521466 0.001847 0.725237 O\n0.972734 0.500757 0.774949 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ba-Co-O-Pr-Sr",
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"formula_full": "Ba2 Sr2 Pr2 Co2 O12",
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},
{
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"structure_string": "Ba2 Sr2 Pd2 F12\n1.0\n3.046743 -8.581366 0.000000\n3.046743 8.581366 0.000000\n0.000000 0.000000 6.065890\nBa Sr Pd F\n2 2 2 12\ndirect\n0.336134 0.663866 0.500000 Ba\n0.836134 0.163866 0.000000 Ba\n0.660299 0.339701 0.500000 Sr\n0.160299 0.839701 0.000000 Sr\n0.004149 0.995851 0.500000 Pd\n0.504149 0.495851 0.000000 Pd\n0.497255 0.011026 0.247227 F\n0.988974 0.502745 0.752773 F\n0.488974 0.002745 0.747227 F\n0.997255 0.511026 0.252773 F\n0.081191 0.243017 0.341086 F\n0.756983 0.918809 0.658914 F\n0.256983 0.418809 0.841086 F\n0.581191 0.743017 0.158914 F\n0.920081 0.745066 0.661196 F\n0.254934 0.079919 0.338804 F\n0.754934 0.579919 0.161196 F\n0.420081 0.245066 0.838804 F\n",
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"chemical_system": "Ba-F-Pd-Sr",
"density": 4.663060083239259,
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"volume": 317.1880181599658,
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"formula_full": "Ba2 Sr2 Pd2 F12",
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"updated_at": "2021-11-28T01:35:45.589000Z",
"spacegroup": 41
}
]
}