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=chemical_system&page=10233",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=10231",
"results": [
{
"id": "mp-1233277",
"created_at": "2022-09-04T14:44:31.251284Z",
"structure_string": "Rb2 Pr2 Mg1 W4 O16\n1.0\n4.103054 5.789003 -3.531953\n4.103054 -5.789003 -3.531953\n0.100499 0.000000 -7.590212\nRb Pr Mg W O\n2 2 1 4 16\ndirect\n0.778767 0.221233 0.750000 Rb\n0.257591 0.742409 0.250000 Rb\n0.233299 0.766701 0.750000 Pr\n0.747528 0.252472 0.250000 Pr\n0.006856 0.993144 0.250000 Mg\n0.284441 0.306754 0.709270 W\n0.715912 0.695274 0.285655 W\n0.693246 0.715559 0.790730 W\n0.304726 0.284088 0.214344 W\n0.316697 0.199673 0.992688 O\n0.644079 0.759808 0.035447 O\n0.800327 0.683303 0.507312 O\n0.240192 0.355921 0.464552 O\n0.621686 0.931048 0.632937 O\n0.386765 0.075837 0.367914 O\n0.068952 0.378314 0.867063 O\n0.924163 0.613235 0.132086 O\n0.426299 0.626736 0.527300 O\n0.572212 0.366565 0.501151 O\n0.373264 0.573701 0.972700 O\n0.633435 0.427788 0.998849 O\n0.194688 0.030248 0.841396 O\n0.792750 0.979293 0.174115 O\n0.969752 0.805312 0.658604 O\n0.020707 0.207250 0.325885 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Rb",
"Pr",
"Mg",
"W",
"O"
],
"chemical_system": "Mg-O-Pr-Rb-W",
"density": 6.840357361100861,
"density_atomic": 0.07013316902053465,
"volume": 356.46471347501955,
"volume_molar": 8.586722722078546,
"formula_full": "Rb2 Pr2 Mg1 W4 O16",
"formula_reduced": "Rb2Pr2Mg(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -208.09823557,
"energy_per_atom": -8.323929422800001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.35423557,
"band_gap": 1.9949000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0011585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.607000Z",
"spacegroup": 5
},
{
"id": "mp-1233890",
"created_at": "2022-09-04T14:44:52.492882Z",
"structure_string": "Rb2 Pr2 Mg1 W4 O16\n1.0\n4.926136 5.819467 -3.528929\n4.201897 -5.285047 -3.577122\n0.168617 -0.034966 -7.548515\nRb Pr Mg W O\n2 2 1 4 16\ndirect\n0.790688 0.202164 0.750009 Rb\n0.199340 0.790553 0.261455 Rb\n0.160144 0.743211 0.798645 Pr\n0.837912 0.260594 0.212840 Pr\n0.528593 0.921729 0.444498 Mg\n0.313168 0.314401 0.697485 W\n0.682059 0.664521 0.297458 W\n0.675540 0.684957 0.797641 W\n0.324552 0.311171 0.193962 W\n0.379773 0.255549 0.931725 O\n0.631801 0.750175 0.048376 O\n0.723349 0.613389 0.574975 O\n0.282688 0.389946 0.428888 O\n0.658552 0.954646 0.599223 O\n0.327879 0.030032 0.415311 O\n0.098394 0.392097 0.842260 O\n0.917741 0.599755 0.157293 O\n0.421028 0.646314 0.526802 O\n0.582541 0.358535 0.478559 O\n0.394690 0.618560 0.940860 O\n0.613229 0.390650 0.048182 O\n0.227736 0.042539 0.820931 O\n0.756951 0.964218 0.190205 O\n0.916462 0.736992 0.719711 O\n0.080190 0.246636 0.289372 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Rb",
"Pr",
"Mg",
"W",
"O"
],
"chemical_system": "Mg-O-Pr-Rb-W",
"density": 6.513471227984192,
"density_atomic": 0.06678165400251652,
"volume": 374.354309928561,
"volume_molar": 9.01765739400984,
"formula_full": "Rb2 Pr2 Mg1 W4 O16",
"formula_reduced": "Rb2Pr2Mg(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -207.51530715,
"energy_per_atom": -8.300612286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.77130715,
"band_gap": 1.9467,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.472000Z",
"spacegroup": 1
},
{
"id": "mp-1234646",
"created_at": "2022-09-04T14:41:26.760880Z",
"structure_string": "Rb2 Pr2 Mg1 W4 O16\n1.0\n4.248679 5.256316 -3.533391\n4.741376 -5.705019 -3.601662\n0.170814 -0.048941 -7.584287\nRb Pr Mg W O\n2 2 1 4 16\ndirect\n0.734397 0.122572 0.823611 Rb\n0.230908 0.865374 0.217245 Rb\n0.249102 0.799334 0.742057 Pr\n0.753779 0.199897 0.269472 Pr\n0.992721 0.480615 0.393276 Mg\n0.294457 0.328283 0.694469 W\n0.691960 0.680336 0.308878 W\n0.697866 0.680941 0.806100 W\n0.320041 0.312873 0.189313 W\n0.365429 0.269156 0.928767 O\n0.628723 0.730331 0.057765 O\n0.779018 0.604245 0.559518 O\n0.229798 0.394984 0.439985 O\n0.633143 0.901094 0.640897 O\n0.372083 0.086271 0.354327 O\n0.029574 0.322064 0.884902 O\n0.979407 0.668468 0.124002 O\n0.382940 0.611619 0.554106 O\n0.608368 0.393268 0.450138 O\n0.376832 0.584728 0.969000 O\n0.641647 0.411444 0.021169 O\n0.280058 0.083317 0.756224 O\n0.738226 0.929051 0.223792 O\n0.969716 0.760893 0.688304 O\n0.019806 0.270508 0.319346 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Rb",
"Pr",
"Mg",
"W",
"O"
],
"chemical_system": "Mg-O-Pr-Rb-W",
"density": 6.657694010434387,
"density_atomic": 0.06826034879055659,
"volume": 366.2448323653834,
"volume_molar": 8.822311732507771,
"formula_full": "Rb2 Pr2 Mg1 W4 O16",
"formula_reduced": "Rb2Pr2Mg(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -208.73065205,
"energy_per_atom": -8.349226082,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.98665205,
"band_gap": 2.0543000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.354000Z",
"spacegroup": 1
},
{
"id": "mp-1218058",
"created_at": "2022-09-04T14:41:22.465127Z",
"structure_string": "Sr2 Pr2 Mg2 Ru2 O12\n1.0\n5.678374 0.000000 0.000000\n0.000000 5.601883 0.000000\n0.000000 5.578546 7.924900\nSr Pr Mg Ru O\n2 2 2 2 12\ndirect\n0.220215 0.244797 0.250750 Sr\n0.779785 0.244797 0.750750 Sr\n0.299066 0.761463 0.751071 Pr\n0.700934 0.761463 0.251071 Pr\n0.756391 0.499715 0.001043 Mg\n0.243609 0.499715 0.501043 Mg\n0.752398 0.000058 0.499743 Ru\n0.247602 0.000058 0.999743 Ru\n0.763249 0.331166 0.256312 O\n0.236751 0.331166 0.756312 O\n0.727322 0.693270 0.743738 O\n0.272678 0.693270 0.243738 O\n0.951073 0.758149 0.456442 O\n0.048927 0.758149 0.956442 O\n0.532968 0.234688 0.536375 O\n0.467032 0.234688 0.036375 O\n0.036524 0.153692 0.543476 O\n0.963476 0.153692 0.043476 O\n0.478276 0.823003 0.461049 O\n0.521724 0.823003 0.961049 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Mg",
"Ru",
"O"
],
"chemical_system": "Mg-O-Pr-Ru-Sr",
"density": 5.927101316012095,
"density_atomic": 0.07933743900135176,
"volume": 252.08779425889003,
"volume_molar": 7.590540904524778,
"formula_full": "Sr2 Pr2 Mg2 Ru2 O12",
"formula_reduced": "SrPrMgRuO6",
"formula_anonymous": "ABCDE6",
"energy": -149.51697196,
"energy_per_atom": -7.475848598000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.27297196,
"band_gap": 0.3557000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.076000Z",
"spacegroup": 7
},
{
"id": "mp-1044416",
"created_at": "2022-09-04T14:41:22.607506Z",
"structure_string": "Pr2 Mg2 Sb4 O12\n1.0\n5.697190 0.000000 0.000000\n0.000000 6.263632 0.000000\n0.000000 0.000000 8.017717\nPr Mg Sb O\n2 2 4 12\ndirect\n0.016644 0.671224 0.000000 Pr\n0.516644 0.328776 0.500000 Pr\n0.511821 0.219279 0.000000 Mg\n0.011821 0.780721 0.500000 Mg\n0.016744 0.221714 0.754213 Sb\n0.016744 0.221714 0.245787 Sb\n0.516744 0.778286 0.254213 Sb\n0.516744 0.778286 0.745787 Sb\n0.144585 0.141107 0.500000 O\n0.154986 0.939089 0.814825 O\n0.154986 0.939089 0.185175 O\n0.318257 0.385606 0.180781 O\n0.318257 0.385606 0.819219 O\n0.358204 0.695939 0.500000 O\n0.644585 0.858893 0.000000 O\n0.654986 0.060911 0.685175 O\n0.654986 0.060911 0.314825 O\n0.818257 0.614394 0.680781 O\n0.818257 0.614394 0.319219 O\n0.858204 0.304061 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Mg",
"Sb",
"O"
],
"chemical_system": "Mg-O-Pr-Sb",
"density": 5.858679414840726,
"density_atomic": 0.06990243996472546,
"volume": 286.1130456975823,
"volume_molar": 8.615065172315767,
"formula_full": "Pr2 Mg2 Sb4 O12",
"formula_reduced": "PrMg(SbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -135.51222216,
"energy_per_atom": -6.775611108,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.26822216,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.048000Z",
"spacegroup": 31
},
{
"id": "mp-1044480",
"created_at": "2022-09-04T14:48:08.371421Z",
"structure_string": "Pr2 Mg2 Sn4 O12\n1.0\n5.582606 0.000000 0.000000\n0.000000 5.833203 0.000000\n0.000000 0.000000 8.195654\nPr Mg Sn O\n2 2 4 12\ndirect\n0.015086 0.690574 0.000000 Pr\n0.515086 0.309426 0.500000 Pr\n0.485292 0.213333 0.000000 Mg\n0.985292 0.786667 0.500000 Mg\n0.000473 0.243297 0.751171 Sn\n0.000473 0.243297 0.248829 Sn\n0.500473 0.756703 0.251171 Sn\n0.500473 0.756703 0.748829 Sn\n0.115154 0.173537 0.500000 O\n0.200020 0.951730 0.819632 O\n0.200020 0.951730 0.180368 O\n0.319564 0.436450 0.178939 O\n0.319564 0.436450 0.821061 O\n0.348255 0.700048 0.500000 O\n0.615154 0.826463 0.000000 O\n0.700020 0.048270 0.680368 O\n0.700020 0.048270 0.319632 O\n0.819564 0.563550 0.678939 O\n0.819564 0.563550 0.321061 O\n0.848255 0.299952 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Mg",
"Sn",
"O"
],
"chemical_system": "Mg-O-Pr-Sn",
"density": 6.204817126542882,
"density_atomic": 0.0749380368813509,
"volume": 266.8871621452524,
"volume_molar": 8.036160287378268,
"formula_full": "Pr2 Mg2 Sn4 O12",
"formula_reduced": "PrMg(SnO3)2",
"formula_anonymous": "ABC2D6",
"energy": -138.29006121,
"energy_per_atom": -6.9145030605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.04606121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.747000Z",
"spacegroup": 31
},
{
"id": "mp-1234943",
"created_at": "2022-09-04T14:42:11.764606Z",
"structure_string": "Pr4 Mg1 Te8 O22\n1.0\n5.374189 0.068123 0.560625\n2.570020 6.327719 1.251776\n-1.094463 0.437237 17.698866\nPr Mg Te O\n4 1 8 22\ndirect\n0.250948 0.661089 0.518243 Pr\n0.233148 0.836785 0.992558 Pr\n0.953691 0.273556 0.450081 Pr\n0.509020 0.225796 0.060143 Pr\n0.660537 0.945343 0.879501 Mg\n0.797207 0.481541 0.666490 Te\n0.125768 0.902223 0.754191 Te\n0.403656 0.461279 0.301817 Te\n0.108252 0.050364 0.211492 Te\n0.998476 0.407132 0.911062 Te\n0.574218 0.060783 0.602307 Te\n0.772792 0.630833 0.141706 Te\n0.635492 0.876931 0.368752 Te\n0.109344 0.187460 0.705326 O\n0.129067 0.753801 0.261104 O\n0.008120 0.958949 0.857866 O\n0.068655 0.579751 0.641285 O\n0.748390 0.131097 0.183357 O\n0.134431 0.360550 0.329148 O\n0.389383 0.112925 0.941112 O\n0.709118 0.404977 0.575976 O\n0.300771 0.965389 0.121520 O\n0.494877 0.530301 0.394137 O\n0.880305 0.223055 0.981943 O\n0.312717 0.268622 0.528975 O\n0.732224 0.114080 0.367618 O\n0.103186 0.383316 0.143254 O\n0.486235 0.812556 0.606204 O\n0.655202 0.664829 0.908483 O\n0.338849 0.944629 0.435712 O\n0.558765 0.554866 0.080169 O\n0.871768 0.989309 0.535921 O\n0.175723 0.516111 0.972589 O\n0.894650 0.663228 0.440850 O\n0.837513 0.835063 0.065617 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Pr",
"Mg",
"Te",
"O"
],
"chemical_system": "Mg-O-Pr-Te",
"density": 5.4241387035821225,
"density_atomic": 0.0583087354696836,
"volume": 600.2531133297774,
"volume_molar": 10.328024971714719,
"formula_full": "Pr4 Mg1 Te8 O22",
"formula_reduced": "Pr4Mg(Te4O11)2",
"formula_anonymous": "AB4C8D22",
"energy": -233.33673417,
"energy_per_atom": -6.666763833428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.22273417,
"band_gap": 1.5723000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.849000Z",
"spacegroup": 1
},
{
"id": "mp-1044092",
"created_at": "2022-09-04T14:41:48.341969Z",
"structure_string": "Pr2 Mg2 Ti4 O12\n1.0\n5.363312 0.000000 0.000000\n0.000000 5.530803 0.000000\n0.000000 0.000000 7.700707\nPr Mg Ti O\n2 2 4 12\ndirect\n0.010299 0.702485 0.000000 Pr\n0.510299 0.297515 0.500000 Pr\n0.482079 0.203802 0.000000 Mg\n0.982079 0.796198 0.500000 Mg\n0.000682 0.244484 0.750666 Ti\n0.000682 0.244484 0.249334 Ti\n0.500682 0.755516 0.250666 Ti\n0.500682 0.755516 0.749334 Ti\n0.079970 0.207740 0.500000 O\n0.216407 0.968924 0.801692 O\n0.216407 0.968924 0.198308 O\n0.310556 0.445004 0.191860 O\n0.310556 0.445004 0.808140 O\n0.372523 0.727276 0.500000 O\n0.579970 0.792260 0.000000 O\n0.716407 0.031076 0.698308 O\n0.716407 0.031076 0.301692 O\n0.810556 0.554996 0.691860 O\n0.810556 0.554996 0.308140 O\n0.872523 0.272724 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Pr-Ti",
"density": 5.189507838597208,
"density_atomic": 0.08755443393548568,
"volume": 228.42932220585155,
"volume_molar": 6.8781676601751585,
"formula_full": "Pr2 Mg2 Ti4 O12",
"formula_reduced": "PrMgTi2O6",
"formula_anonymous": "ABC2D6",
"energy": -171.97043756,
"energy_per_atom": -8.598521878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.72643756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8179828,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.534000Z",
"spacegroup": 31
},
{
"id": "mp-1044527",
"created_at": "2022-09-04T14:45:33.794601Z",
"structure_string": "Pr2 Mg2 V4 O12\n1.0\n5.492876 0.000000 0.000000\n0.000000 5.345467 0.000000\n0.000000 5.313281 7.709840\nPr Mg V O\n2 2 4 12\ndirect\n0.298339 0.759143 0.249829 Pr\n0.701661 0.759143 0.749829 Pr\n0.801352 0.231633 0.248004 Mg\n0.198648 0.231633 0.748004 Mg\n0.758476 0.995470 0.001213 V\n0.752664 0.498401 0.499814 V\n0.241524 0.995470 0.501213 V\n0.247336 0.498401 0.999814 V\n0.803694 0.334363 0.750493 O\n0.018606 0.150516 0.055258 O\n0.029129 0.775348 0.443030 O\n0.542438 0.883816 0.442686 O\n0.555448 0.251288 0.061029 O\n0.275462 0.620073 0.748653 O\n0.196306 0.334363 0.250493 O\n0.970871 0.775348 0.943030 O\n0.981394 0.150516 0.555258 O\n0.457562 0.883816 0.942686 O\n0.444552 0.251288 0.561029 O\n0.724538 0.620073 0.248653 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-Pr-V",
"density": 5.326783182369491,
"density_atomic": 0.08834850042383335,
"volume": 226.37622488275642,
"volume_molar": 6.816347454806869,
"formula_full": "Pr2 Mg2 V4 O12",
"formula_reduced": "PrMgV2O6",
"formula_anonymous": "ABC2D6",
"energy": -166.77545192000002,
"energy_per_atom": -8.338772596000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.73145192,
"band_gap": 0.8948999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.394000Z",
"spacegroup": 7
},
{
"id": "mp-1044743",
"created_at": "2022-09-04T14:47:02.998050Z",
"structure_string": "Pr2 Mg2 W4 O12\n1.0\n5.719666 0.000000 0.000000\n0.000000 5.503929 0.000000\n0.000000 5.472501 8.110641\nPr Mg W O\n2 2 4 12\ndirect\n0.303043 0.758282 0.249325 Pr\n0.696957 0.758282 0.749325 Pr\n0.798367 0.235390 0.249016 Mg\n0.201633 0.235390 0.749016 Mg\n0.755482 0.999061 0.999812 W\n0.752156 0.499670 0.499412 W\n0.244518 0.999061 0.499812 W\n0.247844 0.499670 0.999412 W\n0.835027 0.357753 0.752010 O\n0.039179 0.125533 0.069584 O\n0.046751 0.780528 0.431316 O\n0.557438 0.897349 0.432442 O\n0.569779 0.239729 0.070864 O\n0.301178 0.606703 0.746266 O\n0.164973 0.357753 0.252010 O\n0.953249 0.780528 0.931316 O\n0.960821 0.125533 0.569584 O\n0.442562 0.897349 0.932442 O\n0.430221 0.239729 0.570864 O\n0.698822 0.606703 0.246266 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Mg",
"W",
"O"
],
"chemical_system": "Mg-O-Pr-W",
"density": 8.18002169676286,
"density_atomic": 0.0783305769034834,
"volume": 255.32813354155945,
"volume_molar": 7.688109800876742,
"formula_full": "Pr2 Mg2 W4 O12",
"formula_reduced": "PrMg(WO3)2",
"formula_anonymous": "ABC2D6",
"energy": -173.75522867,
"energy_per_atom": -8.6877614335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.75922867,
"band_gap": 1.9081,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.006000Z",
"spacegroup": 7
},
{
"id": "mp-1041149",
"created_at": "2022-09-04T14:45:03.284251Z",
"structure_string": "Mg2 Sb6 P6 O26\n1.0\n6.988296 0.000000 0.000000\n0.000000 8.221791 0.000000\n0.000000 2.350515 10.822467\nMg Sb P O\n2 6 6 26\ndirect\n0.750000 0.428042 0.160966 Mg\n0.250000 0.571958 0.839034 Mg\n0.250000 0.651466 0.236640 Sb\n0.750000 0.348534 0.763360 Sb\n0.250000 0.233605 0.432915 Sb\n0.500000 0.000000 0.000000 Sb\n0.750000 0.766395 0.567085 Sb\n0.000000 0.000000 0.000000 Sb\n0.250000 0.803480 0.519937 P\n0.750000 0.196520 0.480063 P\n0.250000 0.271809 0.762462 P\n0.750000 0.728191 0.237538 P\n0.750000 0.682244 0.899878 P\n0.250000 0.317756 0.100122 P\n0.750000 0.664082 0.762325 O\n0.573171 0.230330 0.393962 O\n0.250000 0.215669 0.641402 O\n0.560291 0.772593 0.919203 O\n0.750000 0.311150 0.576311 O\n0.750000 0.127006 0.884127 O\n0.250000 0.688850 0.423689 O\n0.060291 0.227407 0.080797 O\n0.250000 0.985531 0.438340 O\n0.750000 0.014469 0.561660 O\n0.079161 0.387759 0.782216 O\n0.250000 0.872994 0.115873 O\n0.579161 0.612241 0.217784 O\n0.750000 0.502732 0.979932 O\n0.750000 0.784331 0.358598 O\n0.439709 0.227407 0.080797 O\n0.926829 0.230330 0.393962 O\n0.426829 0.769670 0.606038 O\n0.420839 0.387759 0.782216 O\n0.250000 0.335918 0.237675 O\n0.750000 0.890006 0.132005 O\n0.250000 0.109994 0.867995 O\n0.920839 0.612241 0.217784 O\n0.939709 0.772593 0.919203 O\n0.073171 0.769670 0.606038 O\n0.250000 0.497268 0.020068 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mg",
"Sb",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sb",
"density": 3.687888898055356,
"density_atomic": 0.06432739972439445,
"volume": 621.8190098057246,
"volume_molar": 9.361704010734735,
"formula_full": "Mg2 Sb6 P6 O26",
"formula_reduced": "MgSb3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -280.88086544000004,
"energy_per_atom": -7.022021636000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.01886544,
"band_gap": 2.2432,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.684000Z",
"spacegroup": 11
},
{
"id": "mp-1044790",
"created_at": "2022-09-04T14:42:11.805306Z",
"structure_string": "Mg4 Sb8 P8 O36\n1.0\n6.695286 0.000000 0.000000\n0.000000 6.947782 0.000000\n0.000000 0.000000 15.788094\nMg Sb P O\n4 8 8 36\ndirect\n0.077876 0.750000 0.769343 Mg\n0.422124 0.750000 0.269343 Mg\n0.577876 0.250000 0.730657 Mg\n0.922124 0.250000 0.230657 Mg\n0.599919 0.750000 0.882735 Sb\n0.400081 0.250000 0.117265 Sb\n0.099919 0.250000 0.617265 Sb\n0.900081 0.750000 0.382735 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.581160 0.250000 0.911560 P\n0.418840 0.750000 0.088440 P\n0.081160 0.750000 0.588440 P\n0.918840 0.250000 0.411560 P\n0.573081 0.750000 0.697208 P\n0.926919 0.750000 0.197208 P\n0.073081 0.250000 0.802792 P\n0.426919 0.250000 0.302792 P\n0.416243 0.439091 0.354836 O\n0.583757 0.939091 0.645164 O\n0.916243 0.560909 0.145164 O\n0.083757 0.060909 0.854836 O\n0.583757 0.560909 0.645164 O\n0.416243 0.060909 0.354836 O\n0.083757 0.439091 0.854836 O\n0.916243 0.939091 0.145164 O\n0.733501 0.250000 0.474964 O\n0.266499 0.750000 0.525036 O\n0.233501 0.750000 0.025036 O\n0.766499 0.250000 0.974964 O\n0.896864 0.750000 0.919222 O\n0.103136 0.250000 0.080778 O\n0.396864 0.250000 0.580778 O\n0.603136 0.750000 0.419222 O\n0.756323 0.750000 0.762074 O\n0.243677 0.250000 0.237926 O\n0.256323 0.250000 0.737926 O\n0.743677 0.750000 0.262074 O\n0.903794 0.075615 0.350366 O\n0.096206 0.575615 0.649634 O\n0.403794 0.924385 0.149634 O\n0.596206 0.424385 0.850366 O\n0.096206 0.924385 0.649634 O\n0.903794 0.424385 0.350366 O\n0.596206 0.075615 0.850366 O\n0.403794 0.575615 0.149634 O\n0.608441 0.750000 0.034745 O\n0.888468 0.250000 0.742720 O\n0.611532 0.250000 0.242720 O\n0.388468 0.750000 0.757280 O\n0.891559 0.750000 0.534745 O\n0.108441 0.250000 0.465255 O\n0.391559 0.250000 0.965255 O\n0.111532 0.750000 0.257280 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Mg",
"Sb",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sb",
"density": 4.284784550163882,
"density_atomic": 0.07625055463913592,
"volume": 734.420887363064,
"volume_molar": 7.897832072829422,
"formula_full": "Mg4 Sb8 P8 O36",
"formula_reduced": "MgSb2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -393.1140169,
"energy_per_atom": -7.019893158928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.3820169,
"band_gap": 2.1411999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.728000Z",
"spacegroup": 62
}
]
}