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=-created_at&page=1731",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=1729",
"results": [
{
"id": "mp-903",
"created_at": "2022-09-04T14:47:09.659575Z",
"structure_string": "Zr2 Cr4\n1.0\n0.000000 3.572591 3.572591\n3.572591 0.000000 3.572591\n3.572591 3.572591 0.000000\nZr Cr\n2 4\ndirect\n0.250000 0.250000 0.250000 Zr\n0.000000 0.000000 0.000000 Zr\n0.625000 0.625000 0.125000 Cr\n0.625000 0.125000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.625000 0.625000 0.625000 Cr\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Zr",
"Cr"
],
"chemical_system": "Cr-Zr",
"density": 7.10910702958636,
"density_atomic": 0.0657917374042771,
"volume": 91.19686204866724,
"volume_molar": 9.153339002122935,
"formula_full": "Zr2 Cr4",
"formula_reduced": "ZrCr2",
"formula_anonymous": "AB2",
"energy": -55.90132063,
"energy_per_atom": -9.316886771666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.90132063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.36e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.522000Z",
"spacegroup": 227
},
{
"id": "mp-760357",
"created_at": "2022-09-04T14:47:09.659567Z",
"structure_string": "Li4 V1 Fe3 O8\n1.0\n2.938637 -2.985381 4.249438\n-2.929777 -2.993211 -4.248793\n5.999526 5.982119 0.058062\nLi V Fe O\n4 1 3 8\ndirect\n0.496443 0.505895 0.502180 Li\n0.000099 0.000615 0.500597 Li\n0.991751 0.495667 0.498766 Li\n0.499166 0.000835 0.500572 Li\n0.999575 0.000874 0.000501 V\n0.499764 0.001117 0.000743 Fe\n0.499602 0.499784 0.999845 Fe\n0.000973 0.502456 0.001504 Fe\n0.012810 0.529295 0.771027 O\n0.517020 0.033387 0.774877 O\n0.012507 0.025968 0.769875 O\n0.514334 0.527684 0.769967 O\n0.483668 0.968969 0.226581 O\n0.986993 0.473038 0.230591 O\n0.485100 0.474194 0.231016 O\n0.986977 0.976269 0.231413 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 4.099008710612392,
"density_atomic": 0.10553694344095754,
"volume": 151.60567928472528,
"volume_molar": 5.706192129175199,
"formula_full": "Li4 V1 Fe3 O8",
"formula_reduced": "Li4VFe3O8",
"formula_anonymous": "AB3C4D8",
"energy": -114.83368975,
"energy_per_atom": -7.177105609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.86968975,
"band_gap": 1.0627,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0001175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.855000Z",
"spacegroup": 166
},
{
"id": "mp-707977",
"created_at": "2022-09-04T14:47:09.654230Z",
"structure_string": "Al6 P6 O24\n1.0\n5.320080 0.000000 0.000000\n-0.199978 12.846054 0.000000\n-0.182874 -5.907302 11.442471\nAl P O\n6 6 24\ndirect\n0.734043 0.843012 0.920401 Al\n0.265957 0.156988 0.079599 Al\n0.732435 0.013586 0.369000 Al\n0.267565 0.986414 0.631000 Al\n0.730166 0.360168 0.873955 Al\n0.269834 0.639832 0.126045 Al\n0.766256 0.079824 0.161494 P\n0.233744 0.920176 0.838506 P\n0.762709 0.633503 0.983531 P\n0.237291 0.366497 0.016469 P\n0.772863 0.129837 0.641009 P\n0.227137 0.870163 0.358991 P\n0.740789 0.705912 0.917243 O\n0.259211 0.294088 0.082757 O\n0.757153 0.084402 0.282175 O\n0.242847 0.915598 0.717825 O\n0.752341 0.950622 0.066705 O\n0.247659 0.049378 0.933295 O\n0.453604 0.852400 0.853879 O\n0.546396 0.147600 0.146121 O\n0.012925 0.139253 0.154772 O\n0.987075 0.860747 0.845228 O\n0.737422 0.503670 0.891719 O\n0.262578 0.496330 0.108281 O\n0.753971 0.118204 0.516630 O\n0.246029 0.881796 0.483370 O\n0.019529 0.658690 0.047447 O\n0.980471 0.341310 0.952553 O\n0.443653 0.334497 0.924686 O\n0.556347 0.665503 0.075314 O\n0.436739 0.942907 0.339323 O\n0.563261 0.057093 0.660677 O\n0.027439 0.087214 0.662252 O\n0.972561 0.912786 0.337748 O\n0.749910 0.260399 0.726079 O\n0.250090 0.739601 0.273921 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.5537629288920267,
"density_atomic": 0.04603570241948584,
"volume": 782.0017531602176,
"volume_molar": 13.08145731138224,
"formula_full": "Al6 P6 O24",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -285.68050774,
"energy_per_atom": -7.935569659444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.19250774,
"band_gap": 5.5406,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.18e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.669000Z",
"spacegroup": 2
},
{
"id": "mp-1208334",
"created_at": "2022-09-04T14:47:09.652065Z",
"structure_string": "Ti8 Te8 O20 F20\n1.0\n6.674224 0.000000 0.000000\n0.000000 7.674757 0.000000\n0.000000 0.000000 16.782012\nTi Te O F\n8 8 20 20\ndirect\n0.247590 0.112343 0.131361 Ti\n0.752410 0.887657 0.868639 Ti\n0.747590 0.387657 0.868639 Ti\n0.752410 0.887657 0.631361 Ti\n0.252410 0.612343 0.131361 Ti\n0.247590 0.112343 0.368639 Ti\n0.252410 0.612343 0.368639 Ti\n0.747590 0.387657 0.631361 Ti\n0.221512 0.139335 0.636180 Te\n0.778488 0.860665 0.363820 Te\n0.721512 0.360665 0.363820 Te\n0.778488 0.860665 0.136180 Te\n0.278488 0.639335 0.636180 Te\n0.221512 0.139335 0.863820 Te\n0.278488 0.639335 0.863820 Te\n0.721512 0.360665 0.136180 Te\n0.534229 0.172603 0.132182 O\n0.465771 0.827397 0.867818 O\n0.034229 0.327397 0.867818 O\n0.465771 0.827397 0.632182 O\n0.965771 0.672603 0.132182 O\n0.534229 0.172603 0.367818 O\n0.965771 0.672603 0.367818 O\n0.034229 0.327397 0.632182 O\n0.538379 0.551322 0.139502 O\n0.461621 0.448678 0.860498 O\n0.038379 0.948678 0.860498 O\n0.461621 0.448678 0.639502 O\n0.961621 0.051322 0.139502 O\n0.538379 0.551322 0.360498 O\n0.961621 0.051322 0.360498 O\n0.038379 0.948678 0.639502 O\n0.776633 0.352147 0.250000 O\n0.223367 0.647853 0.750000 O\n0.276633 0.147853 0.750000 O\n0.723367 0.852147 0.250000 O\n0.231689 0.110725 0.020017 F\n0.768311 0.889275 0.979983 F\n0.731689 0.389275 0.979983 F\n0.768311 0.889275 0.520017 F\n0.268311 0.610725 0.020017 F\n0.231689 0.110725 0.479983 F\n0.268311 0.610725 0.479983 F\n0.731689 0.389275 0.520017 F\n0.177469 0.362908 0.134926 F\n0.822531 0.637092 0.865074 F\n0.677469 0.137092 0.865074 F\n0.822531 0.637092 0.634926 F\n0.322531 0.862908 0.134926 F\n0.177469 0.362908 0.365074 F\n0.322531 0.862908 0.365074 F\n0.677469 0.137092 0.634926 F\n0.255630 0.114757 0.250000 F\n0.744370 0.885243 0.750000 F\n0.755630 0.385243 0.750000 F\n0.244370 0.614757 0.250000 F\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ti",
"Te",
"O",
"F"
],
"chemical_system": "F-O-Te-Ti",
"density": 4.063701757817346,
"density_atomic": 0.06514462489500474,
"volume": 859.6257955319666,
"volume_molar": 9.244263467179431,
"formula_full": "Ti8 Te8 O20 F20",
"formula_reduced": "Ti2Te2(OF)5",
"formula_anonymous": "A2B2C5D5",
"energy": -378.61628015,
"energy_per_atom": -6.761005002678572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.63628015,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.652000Z",
"spacegroup": 62
},
{
"id": "mp-1187353",
"created_at": "2022-09-04T14:47:09.650836Z",
"structure_string": "Tb1 Nb1 Ru2\n1.0\n0.000000 3.287692 3.287692\n3.287692 0.000000 3.287692\n3.287692 3.287692 0.000000\nTb Nb Ru\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Tb\n0.250000 0.250000 0.250000 Nb\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"Nb",
"Ru"
],
"chemical_system": "Nb-Ru-Tb",
"density": 10.6065595889352,
"density_atomic": 0.056280328156970545,
"volume": 71.07279099090654,
"volume_molar": 10.700258788832478,
"formula_full": "Tb1 Nb1 Ru2",
"formula_reduced": "TbNbRu2",
"formula_anonymous": "ABC2",
"energy": -34.33118997,
"energy_per_atom": -8.5827974925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.33118997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001756,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.040000Z",
"spacegroup": 225
},
{
"id": "mp-1235468",
"created_at": "2022-09-04T14:47:09.648086Z",
"structure_string": "Li1 Ta2 Te4 Br10 O1\n1.0\n7.699145 -0.095168 -0.457800\n2.517350 8.512653 -0.288158\n0.028169 1.031282 9.999103\nLi Ta Te Br O\n1 2 4 10 1\ndirect\n0.802098 0.098344 0.194904 Li\n0.478652 0.372393 0.366277 Ta\n0.518017 0.637218 0.641937 Ta\n0.898481 0.817615 0.999461 Te\n0.081445 0.188141 0.987966 Te\n0.175865 0.902343 0.142550 Te\n0.810249 0.103372 0.845620 Te\n0.464171 0.167651 0.172454 Br\n0.609261 0.519756 0.193287 Br\n0.163195 0.535172 0.279835 Br\n0.804934 0.192198 0.426022 Br\n0.676935 0.781667 0.491903 Br\n0.353107 0.199860 0.513604 Br\n0.210195 0.807320 0.570110 Br\n0.840056 0.456334 0.726754 Br\n0.396978 0.474116 0.806510 Br\n0.538185 0.832287 0.826259 Br\n0.503178 0.499924 0.502042 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Li",
"Ta",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Li-O-Ta-Te",
"density": 4.269548977468919,
"density_atomic": 0.027316258100008463,
"volume": 658.9482327374269,
"volume_molar": 22.04599450610014,
"formula_full": "Li1 Ta2 Te4 Br10 O1",
"formula_reduced": "LiTa2Te4Br10O",
"formula_anonymous": "ABC2D4E10",
"energy": -81.43964111,
"energy_per_atom": -4.524424506111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.41264111000001,
"band_gap": 0.2992,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0042011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.668000Z",
"spacegroup": 1
},
{
"id": "mp-1102444",
"created_at": "2022-09-04T14:47:09.643186Z",
"structure_string": "U4 C8\n1.0\n5.394862 0.000000 0.000000\n0.000000 5.394862 0.000000\n0.000000 0.000000 5.394862\nU C\n4 8\ndirect\n0.500000 0.500000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.076572 0.923428 0.423428 C\n0.923428 0.423428 0.076572 C\n0.423428 0.076572 0.923428 C\n0.576572 0.576572 0.576572 C\n0.923428 0.076572 0.576572 C\n0.076572 0.576572 0.923428 C\n0.576572 0.923428 0.076572 C\n0.423428 0.423428 0.423428 C\n",
"nsites": 12,
"nelements": 2,
"elements": [
"U",
"C"
],
"chemical_system": "C-U",
"density": 11.085435177026687,
"density_atomic": 0.07642584095204512,
"volume": 157.01495528887452,
"volume_molar": 7.879718018122574,
"formula_full": "U4 C8",
"formula_reduced": "UC2",
"formula_anonymous": "AB2",
"energy": -116.85027875999998,
"energy_per_atom": -9.737523229999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.85027875999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007531,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.384000Z",
"spacegroup": 205
},
{
"id": "mp-27576",
"created_at": "2022-09-04T14:47:09.641703Z",
"structure_string": "Sc12 Ge6 O30\n1.0\n5.296303 5.511924 0.000000\n-5.296303 5.511924 0.000000\n0.000000 0.648264 10.745241\nSc Ge O\n12 6 30\ndirect\n0.006000 0.304049 0.061559 Sc\n0.695951 0.994000 0.438441 Sc\n0.994000 0.695951 0.938441 Sc\n0.304049 0.006000 0.561559 Sc\n0.348279 0.630000 0.429424 Sc\n0.370000 0.651721 0.070576 Sc\n0.651721 0.370000 0.570576 Sc\n0.630000 0.348279 0.929424 Sc\n0.007150 0.639286 0.245394 Sc\n0.360714 0.992850 0.254606 Sc\n0.992850 0.360714 0.754606 Sc\n0.639286 0.007150 0.745394 Sc\n0.643468 0.356532 0.250000 Ge\n0.356532 0.643468 0.750000 Ge\n0.061134 0.274361 0.456158 Ge\n0.725639 0.938866 0.043842 Ge\n0.938866 0.725639 0.543842 Ge\n0.274361 0.061134 0.956158 Ge\n0.125155 0.481639 0.395896 O\n0.518361 0.874845 0.104104 O\n0.874845 0.518361 0.604104 O\n0.481639 0.125155 0.895896 O\n0.869217 0.777976 0.387870 O\n0.222024 0.130783 0.112130 O\n0.130783 0.222024 0.612130 O\n0.777976 0.869217 0.887870 O\n0.889714 0.801111 0.113457 O\n0.198889 0.110286 0.386543 O\n0.110286 0.198889 0.886543 O\n0.801111 0.889714 0.613457 O\n0.130455 0.536725 0.075392 O\n0.463275 0.869545 0.424608 O\n0.869545 0.463275 0.924608 O\n0.536725 0.130455 0.575392 O\n0.867600 0.406063 0.219439 O\n0.593937 0.132400 0.280561 O\n0.224940 0.838127 0.953902 O\n0.161873 0.775060 0.546098 O\n0.775060 0.161873 0.046098 O\n0.838127 0.224940 0.453902 O\n0.737572 0.262428 0.750000 O\n0.262428 0.737572 0.250000 O\n0.464317 0.559860 0.885518 O\n0.440140 0.535683 0.614482 O\n0.535683 0.440140 0.114482 O\n0.559860 0.464317 0.385518 O\n0.406063 0.867600 0.719439 O\n0.132400 0.593937 0.780561 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Sc",
"Ge",
"O"
],
"chemical_system": "Ge-O-Sc",
"density": 3.851920553736617,
"density_atomic": 0.07651014718242584,
"volume": 627.3677645077836,
"volume_molar": 7.8710353878175106,
"formula_full": "Sc12 Ge6 O30",
"formula_reduced": "Sc2GeO5",
"formula_anonymous": "AB2C5",
"energy": -410.80174834,
"energy_per_atom": -8.558369757083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.19174834,
"band_gap": 4.1009,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012562,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.190000Z",
"spacegroup": 15
},
{
"id": "mp-505229",
"created_at": "2022-09-04T14:47:09.630347Z",
"structure_string": "Al12 Fe4 Si8\n1.0\n6.065562 0.000000 0.000000\n0.000000 6.072298 0.000000\n0.000000 0.000000 9.483552\nAl Fe Si\n12 4 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.140393 0.633596 0.863790 Al\n0.640393 0.866404 0.136210 Al\n0.859607 0.633596 0.636210 Al\n0.359607 0.866404 0.363790 Al\n0.859607 0.366404 0.136210 Al\n0.359607 0.133596 0.863790 Al\n0.140393 0.366404 0.363790 Al\n0.640393 0.133596 0.636210 Al\n0.000000 0.011164 0.250000 Fe\n0.500000 0.488836 0.750000 Fe\n0.000000 0.988836 0.750000 Fe\n0.500000 0.511164 0.250000 Fe\n0.162794 0.671170 0.154440 Si\n0.662794 0.828830 0.845560 Si\n0.837206 0.671170 0.345560 Si\n0.337206 0.828830 0.654440 Si\n0.837206 0.328830 0.845560 Si\n0.337206 0.171170 0.154440 Si\n0.162794 0.328830 0.654440 Si\n0.662794 0.171170 0.345560 Si\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Al",
"Fe",
"Si"
],
"chemical_system": "Al-Fe-Si",
"density": 3.6692948600365276,
"density_atomic": 0.06870938938427888,
"volume": 349.2972389227977,
"volume_molar": 8.764654749468495,
"formula_full": "Al12 Fe4 Si8",
"formula_reduced": "Al3FeSi2",
"formula_anonymous": "AB2C3",
"energy": -127.80232559,
"energy_per_atom": -5.325096899583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.37032559,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0394406,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.963000Z",
"spacegroup": 60
},
{
"id": "mp-780118",
"created_at": "2022-09-04T14:47:09.626548Z",
"structure_string": "Na16 Ni8 O20\n1.0\n5.619916 0.000000 0.000000\n0.000000 9.073908 0.000000\n0.000000 5.858927 11.261005\nNa Ni O\n16 8 20\ndirect\n0.927979 0.199205 0.962651 Na\n0.587891 0.702288 0.960074 Na\n0.118601 0.609037 0.869841 Na\n0.373365 0.124874 0.861275 Na\n0.618601 0.390963 0.630159 Na\n0.873365 0.875126 0.638725 Na\n0.427979 0.800795 0.537349 Na\n0.912109 0.702288 0.460074 Na\n0.087891 0.297712 0.539926 Na\n0.572021 0.199205 0.462651 Na\n0.126635 0.124874 0.361275 Na\n0.381399 0.609037 0.369841 Na\n0.626635 0.875126 0.138725 Na\n0.881399 0.390963 0.130159 Na\n0.412109 0.297712 0.039926 Na\n0.072021 0.800795 0.037349 Na\n0.616555 0.541958 0.799951 Ni\n0.116555 0.458042 0.700049 Ni\n0.843957 0.044260 0.797223 Ni\n0.343957 0.955740 0.702777 Ni\n0.656043 0.044260 0.297223 Ni\n0.156043 0.955740 0.202777 Ni\n0.883445 0.541958 0.299951 Ni\n0.383445 0.458042 0.200049 Ni\n0.763708 0.450931 0.943632 O\n0.341168 0.411273 0.823177 O\n0.734708 0.970528 0.946807 O\n0.082238 0.891155 0.807147 O\n0.520371 0.758046 0.758565 O\n0.841168 0.588727 0.676823 O\n0.020371 0.241954 0.741435 O\n0.582238 0.108845 0.692853 O\n0.263708 0.549069 0.556368 O\n0.234708 0.029472 0.553193 O\n0.765292 0.970528 0.446807 O\n0.736292 0.450931 0.443632 O\n0.417762 0.891155 0.307147 O\n0.979629 0.758046 0.258565 O\n0.158832 0.411273 0.323177 O\n0.479629 0.241954 0.241435 O\n0.917762 0.108845 0.192853 O\n0.265292 0.029472 0.053193 O\n0.658832 0.588727 0.176823 O\n0.236292 0.549069 0.056368 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 3.3467289244370804,
"density_atomic": 0.07662161987088664,
"volume": 574.2504540382128,
"volume_molar": 7.859584240254609,
"formula_full": "Na16 Ni8 O20",
"formula_reduced": "Na4Ni2O5",
"formula_anonymous": "A2B4C5",
"energy": -224.1333267,
"energy_per_atom": -5.0939392431818185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.0653267,
"band_gap": 0.6135999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9997005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.444000Z",
"spacegroup": 14
},
{
"id": "mp-16159",
"created_at": "2022-09-04T14:47:09.623806Z",
"structure_string": "Pr16 Si8 S12 O28\n1.0\n-6.054098 6.054098 7.166619\n6.054098 -6.054098 7.166619\n6.054098 6.054098 -7.166619\nPr Si S O\n16 8 12 28\ndirect\n0.421323 0.921323 0.842647 Pr\n0.671323 0.328677 0.000000 Pr\n0.328677 0.671323 0.000000 Pr\n0.078677 0.578677 0.157353 Pr\n0.328677 0.328677 0.657353 Pr\n0.078677 0.921323 0.500000 Pr\n0.421323 0.578677 0.500000 Pr\n0.671323 0.671323 0.342647 Pr\n0.031674 0.794683 0.763009 Pr\n0.031674 0.268666 0.236991 Pr\n0.205317 0.968326 0.236991 Pr\n0.018666 0.281674 0.736991 Pr\n0.544683 0.281674 0.263009 Pr\n0.718326 0.981334 0.263009 Pr\n0.718326 0.455317 0.736991 Pr\n0.731334 0.968326 0.763009 Pr\n0.277282 0.401299 0.124017 Si\n0.277282 0.153265 0.875983 Si\n0.598701 0.722718 0.875983 Si\n0.903265 0.527282 0.375983 Si\n0.151299 0.527282 0.624017 Si\n0.472718 0.096735 0.624017 Si\n0.472718 0.848701 0.375983 Si\n0.846735 0.722718 0.124017 Si\n0.500000 0.500000 0.000000 S\n0.250000 0.750000 0.500000 S\n0.750000 0.250000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.875000 0.975974 0.600974 S\n0.725974 0.625000 0.600974 S\n0.024026 0.125000 0.399026 S\n0.375000 0.274026 0.399026 S\n0.875000 0.274026 0.899026 S\n0.024026 0.625000 0.899026 S\n0.725974 0.125000 0.100974 S\n0.375000 0.975974 0.100974 S\n0.770763 0.770763 0.000000 O\n0.520763 0.020763 0.500000 O\n0.979237 0.479237 0.500000 O\n0.229237 0.229237 0.000000 O\n0.200300 0.974143 0.773843 O\n0.200300 0.426457 0.226157 O\n0.025857 0.799700 0.226157 O\n0.176457 0.450300 0.726157 O\n0.724143 0.450300 0.273843 O\n0.549700 0.823543 0.273843 O\n0.549700 0.275857 0.726157 O\n0.573543 0.799700 0.773843 O\n0.300269 0.059358 0.522034 O\n0.537323 0.778234 0.477966 O\n0.940642 0.699731 0.477966 O\n0.528234 0.550269 0.740911 O\n0.809358 0.787323 0.259089 O\n0.449731 0.471766 0.259089 O\n0.212677 0.190642 0.740911 O\n0.221766 0.462677 0.522034 O\n0.449731 0.190642 0.977966 O\n0.212677 0.471766 0.022034 O\n0.809358 0.550269 0.022034 O\n0.221766 0.699731 0.759089 O\n0.940642 0.462677 0.240911 O\n0.300269 0.778234 0.240911 O\n0.537323 0.059358 0.759089 O\n0.528234 0.787323 0.977966 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Pr",
"Si",
"S",
"O"
],
"chemical_system": "O-Pr-S-Si",
"density": 5.234343720488872,
"density_atomic": 0.06091254882416679,
"volume": 1050.6866193490869,
"volume_molar": 9.886535494326159,
"formula_full": "Pr16 Si8 S12 O28",
"formula_reduced": "Pr4Si2S3O7",
"formula_anonymous": "A2B3C4D7",
"energy": -515.36748773,
"energy_per_atom": -8.05261699578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -490.09548773,
"band_gap": 2.5915,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036306,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.617000Z",
"spacegroup": 141
},
{
"id": "mp-555081",
"created_at": "2022-09-04T14:47:09.621354Z",
"structure_string": "Er6 Cu2 Ge2 S14\n1.0\n4.886837 -8.464250 0.000000\n4.886837 8.464250 0.000000\n0.000000 0.000000 5.860993\nEr Cu Ge S\n6 2 2 14\ndirect\n0.221550 0.358083 0.755558 Er\n0.778450 0.641917 0.255558 Er\n0.863467 0.221550 0.255558 Er\n0.136533 0.778450 0.755558 Er\n0.641917 0.863467 0.755558 Er\n0.358083 0.136533 0.255558 Er\n0.000000 0.000000 0.672735 Cu\n0.000000 0.000000 0.172735 Cu\n0.666667 0.333333 0.835743 Ge\n0.333333 0.666667 0.335743 Ge\n0.519724 0.423572 0.000018 S\n0.738691 0.896044 0.203751 S\n0.576428 0.096152 0.000018 S\n0.096152 0.519724 0.500018 S\n0.842647 0.738691 0.703751 S\n0.103956 0.842647 0.203751 S\n0.896044 0.157353 0.703751 S\n0.333333 0.666667 0.958038 S\n0.903848 0.480276 0.000018 S\n0.666667 0.333333 0.458038 S\n0.261309 0.103956 0.703751 S\n0.480276 0.576428 0.500018 S\n0.157353 0.261309 0.203751 S\n0.423572 0.903848 0.500018 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Er",
"Cu",
"Ge",
"S"
],
"chemical_system": "Cu-Er-Ge-S",
"density": 5.9071686681035525,
"density_atomic": 0.04949869027502886,
"volume": 484.8613138377833,
"volume_molar": 12.166262837540277,
"formula_full": "Er6 Cu2 Ge2 S14",
"formula_reduced": "Er3CuGeS7",
"formula_anonymous": "ABC3D7",
"energy": -143.69860788,
"energy_per_atom": -5.987441995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.65660788,
"band_gap": 1.7469,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0030643,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.358000Z",
"spacegroup": 173
}
]
}