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=-is_magnetic&page=10243",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=10241",
"results": [
{
"id": "mp-754637",
"created_at": "2022-09-04T14:42:46.522216Z",
"structure_string": "Na2 Cu2 P4 O14\n1.0\n2.521671 8.432561 0.000000\n-2.521671 8.432561 0.000000\n0.000000 3.400978 7.998043\nNa Cu P O\n2 2 4 14\ndirect\n0.150195 0.446245 0.571844 Na\n0.446245 0.150195 0.071844 Na\n0.500544 0.503455 0.998758 Cu\n0.503455 0.500544 0.498758 Cu\n0.241475 0.940024 0.687494 P\n0.054454 0.768556 0.810339 P\n0.940024 0.241475 0.187494 P\n0.768556 0.054454 0.310339 P\n0.381678 0.795435 0.848714 O\n0.257805 0.571569 0.945749 O\n0.136871 0.196114 0.625219 O\n0.974945 0.026861 0.748543 O\n0.801704 0.867600 0.875477 O\n0.432508 0.743611 0.550865 O\n0.209913 0.616760 0.652330 O\n0.795435 0.381678 0.348714 O\n0.571569 0.257805 0.445749 O\n0.196114 0.136871 0.125219 O\n0.026861 0.974945 0.248543 O\n0.867600 0.801704 0.375477 O\n0.743611 0.432508 0.050865 O\n0.616760 0.209913 0.152330 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Na-O-P",
"density": 2.5432574113386908,
"density_atomic": 0.06467866317281128,
"volume": 340.1430846092078,
"volume_molar": 9.310861518441994,
"formula_full": "Na2 Cu2 P4 O14",
"formula_reduced": "NaCuP2O7",
"formula_anonymous": "ABC2D7",
"energy": -150.54830669999998,
"energy_per_atom": -6.84310485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.9303067,
"band_gap": 0.9349,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.369000Z",
"spacegroup": 9
},
{
"id": "mp-1028414",
"created_at": "2022-09-04T14:42:44.680728Z",
"structure_string": "Mo2 W2 Se8\n1.0\n1.661435 -2.877691 0.000000\n1.661435 2.877691 0.000000\n0.000000 0.000000 37.849428\nMo W Se\n2 2 8\ndirect\n0.000000 0.000000 0.093919 Mo\n0.333333 0.666667 0.281801 Mo\n0.000000 0.000000 0.469658 W\n0.333333 0.666667 0.657538 W\n0.000000 0.000000 0.326097 Se\n0.000000 0.000000 0.702044 Se\n0.333333 0.666667 0.049638 Se\n0.333333 0.666667 0.425162 Se\n0.333333 0.666667 0.138211 Se\n0.333333 0.666667 0.514149 Se\n0.000000 0.000000 0.237506 Se\n0.000000 0.000000 0.613025 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-W",
"density": 5.465520599049678,
"density_atomic": 0.03315617445908242,
"volume": 361.9235390020352,
"volume_molar": 18.162954135230052,
"formula_full": "Mo2 W2 Se8",
"formula_reduced": "MoWSe4",
"formula_anonymous": "ABC4",
"energy": -86.72253185999999,
"energy_per_atom": -7.226877654999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.94653186,
"band_gap": 2.9903000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.258000Z",
"spacegroup": 156
},
{
"id": "mp-626977",
"created_at": "2022-09-04T14:42:46.532058Z",
"structure_string": "Si20 H20 O30\n1.0\n9.226799 0.000000 0.000000\n4.586741 9.664316 0.000000\n4.590489 1.107436 11.067057\nSi H O\n20 20 30\ndirect\n0.327778 0.883476 0.105167 Si\n0.308038 0.624787 0.385205 Si\n0.676597 0.129866 0.884771 Si\n0.685943 0.384486 0.602515 Si\n0.878400 0.095321 0.262806 Si\n0.279743 0.391171 0.236732 Si\n0.092076 0.891406 0.734290 Si\n0.766075 0.597253 0.766583 Si\n0.645310 0.002376 0.202659 Si\n0.782852 0.505606 0.305687 Si\n0.399695 0.001327 0.807862 Si\n0.155457 0.500954 0.707682 Si\n0.635349 0.768094 0.460648 Si\n0.854032 0.738432 0.042259 Si\n0.367265 0.237923 0.543601 Si\n0.135019 0.262438 0.963773 Si\n0.871194 0.852397 0.529812 Si\n0.220632 0.651368 0.990237 Si\n0.139707 0.151341 0.487347 Si\n0.744821 0.350777 0.031612 Si\n0.139427 0.099225 0.127444 H\n0.179997 0.476376 0.419337 H\n0.904458 0.955824 0.912481 H\n0.641746 0.597079 0.626832 H\n0.092759 0.351057 0.188540 H\n0.365266 0.853910 0.685779 H\n0.358897 0.812592 0.935839 H\n0.130198 0.682937 0.572126 H\n0.619513 0.177061 0.073904 H\n0.894150 0.309506 0.432801 H\n0.454233 0.736359 0.237837 H\n0.570007 0.239516 0.735534 H\n0.888150 0.074010 0.460563 H\n0.429425 0.444513 0.040340 H\n0.088557 0.944438 0.536843 H\n0.575401 0.574140 0.961568 H\n0.428063 0.977300 0.389396 H\n0.768679 0.524522 0.113137 H\n0.591612 0.021748 0.617373 H\n0.209291 0.468943 0.896778 H\n0.122492 0.008010 0.166774 O\n0.204232 0.534713 0.342344 O\n0.911945 0.027967 0.842476 O\n0.711161 0.505859 0.663596 O\n0.816092 0.988305 0.233266 O\n0.077171 0.419636 0.238910 O\n0.263157 0.921357 0.737887 O\n0.964423 0.492748 0.738037 O\n0.713512 0.866669 0.126752 O\n0.733544 0.646571 0.363039 O\n0.250748 0.141797 0.865472 O\n0.292402 0.364463 0.630751 O\n0.809263 0.791558 0.451437 O\n0.027037 0.700498 0.085347 O\n0.186680 0.203603 0.582220 O\n0.945564 0.291901 0.953981 O\n0.298384 0.776059 0.018462 O\n0.111826 0.734486 0.487930 O\n0.665477 0.235828 0.987603 O\n0.908522 0.274583 0.515051 O\n0.338404 0.749477 0.246176 O\n0.664847 0.252394 0.743734 O\n0.908626 0.000589 0.414861 O\n0.326100 0.507229 0.092949 O\n0.076222 0.007282 0.589941 O\n0.677412 0.502231 0.916440 O\n0.548613 0.918764 0.354707 O\n0.774197 0.587858 0.158060 O\n0.477592 0.083689 0.662492 O\n0.182384 0.411368 0.860590 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Si",
"H",
"O"
],
"chemical_system": "H-O-Si",
"density": 1.7867272766616533,
"density_atomic": 0.07093224598460007,
"volume": 986.857232959993,
"volume_molar": 8.489990238441697,
"formula_full": "Si20 H20 O30",
"formula_reduced": "Si2H2O3",
"formula_anonymous": "A2B2C3",
"energy": -427.85310207,
"energy_per_atom": -6.1121871724285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.66310207,
"band_gap": 1.9921,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.391000Z",
"spacegroup": 1
},
{
"id": "mp-754027",
"created_at": "2022-09-04T14:42:46.686210Z",
"structure_string": "Na2 Sm2 O4\n1.0\n-2.359536 2.359536 5.395987\n2.359536 -2.359536 5.395987\n2.359536 2.359536 -5.395987\nNa Sm O\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Na\n0.250000 0.750000 0.500000 Na\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Sm\n0.219889 0.219889 0.000000 O\n0.530111 0.030111 0.500000 O\n0.969889 0.469889 0.500000 O\n0.780111 0.780111 0.000000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Sm",
"O"
],
"chemical_system": "Na-O-Sm",
"density": 5.675271893300156,
"density_atomic": 0.06657418909587677,
"volume": 120.16669085490182,
"volume_molar": 9.045759087395295,
"formula_full": "Na2 Sm2 O4",
"formula_reduced": "NaSmO2",
"formula_anonymous": "ABC2",
"energy": -56.27491066,
"energy_per_atom": -7.0343638325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.52691066,
"band_gap": 3.6533,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.407000Z",
"spacegroup": 141
},
{
"id": "mp-936504",
"created_at": "2022-09-04T14:42:46.520017Z",
"structure_string": "Ca2 La16 Se24\n1.0\n9.103526 0.000000 0.000000\n0.001991 9.103526 0.000000\n-4.537764 -4.536771 13.619974\nCa La Se\n2 16 24\ndirect\n0.450719 0.579954 0.166367 Ca\n0.579954 0.450719 0.666367 Ca\n0.744640 0.377596 0.001397 La\n0.039273 0.789970 0.083263 La\n0.413216 0.044376 0.334271 La\n0.119190 0.377412 0.251169 La\n0.704125 0.083809 0.166106 La\n0.910352 0.793105 0.333662 La\n0.701292 0.460502 0.415466 La\n0.122687 0.251111 0.500070 La\n0.083809 0.704125 0.666106 La\n0.789970 0.039273 0.583263 La\n0.377596 0.744640 0.501397 La\n0.369447 0.126733 0.748366 La\n0.793105 0.910352 0.833662 La\n0.453871 0.708354 0.918878 La\n0.251111 0.122687 0.000070 La\n0.044376 0.413216 0.834271 La\n0.948645 0.100307 0.051217 Se\n0.732590 0.734900 0.118485 Se\n0.091967 0.448790 0.050609 Se\n0.210405 0.718672 0.284727 Se\n0.062243 0.066955 0.282412 Se\n0.381383 0.880563 0.118473 Se\n0.776549 0.432518 0.216766 Se\n0.608039 0.766529 0.381521 Se\n0.426981 0.284624 0.217443 Se\n0.396062 0.400329 0.452562 Se\n0.762231 0.119524 0.383834 Se\n0.880563 0.381383 0.618473 Se\n0.734900 0.732590 0.618485 Se\n0.043337 0.550480 0.449365 Se\n0.448790 0.091967 0.550609 Se\n0.284624 0.426981 0.717443 Se\n0.100307 0.948645 0.551217 Se\n0.066955 0.062243 0.782412 Se\n0.432518 0.776549 0.716766 Se\n0.550480 0.043337 0.949365 Se\n0.400329 0.396062 0.952562 Se\n0.718672 0.210405 0.784727 Se\n0.119524 0.762231 0.883834 Se\n0.766529 0.608039 0.881521 Se\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"La",
"Se"
],
"chemical_system": "Ca-La-Se",
"density": 6.175373608347861,
"density_atomic": 0.0372094917573083,
"volume": 1128.7442535882205,
"volume_molar": 16.184420897974757,
"formula_full": "Ca2 La16 Se24",
"formula_reduced": "Ca(La2Se3)4",
"formula_anonymous": "AB8C12",
"energy": -262.74269086,
"energy_per_atom": -6.255778353809523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.41469086,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0090524,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.404000Z",
"spacegroup": 1
},
{
"id": "mp-1245258",
"created_at": "2022-09-04T14:42:44.698760Z",
"structure_string": "Ga50 N50\n1.0\n12.018042 0.183399 0.069219\n0.189924 10.943930 -0.050337\n0.053464 -0.061203 11.379915\nGa N\n50 50\ndirect\n0.739377 0.754849 0.546001 Ga\n0.347288 0.335104 0.275411 Ga\n0.926158 0.332744 0.776234 Ga\n0.671300 0.626714 0.326921 Ga\n0.517137 0.288055 0.097383 Ga\n0.570608 0.751970 0.725112 Ga\n0.622121 0.992584 0.923509 Ga\n0.075289 0.584598 0.559825 Ga\n0.752655 0.231735 0.181524 Ga\n0.988821 0.536598 0.980761 Ga\n0.828320 0.759811 0.936454 Ga\n0.083647 0.841997 0.039980 Ga\n0.621614 0.524189 0.581477 Ga\n0.722689 0.278401 0.910270 Ga\n0.081188 0.412074 0.413177 Ga\n0.407780 0.654014 0.876917 Ga\n0.743920 0.083781 0.347108 Ga\n0.723648 0.508458 0.051257 Ga\n0.917026 0.595240 0.199067 Ga\n0.900258 0.058045 0.874101 Ga\n0.975791 0.025370 0.322761 Ga\n0.448427 0.557852 0.094813 Ga\n0.896361 0.362063 0.263811 Ga\n0.367359 0.743572 0.223948 Ga\n0.424196 0.572648 0.646520 Ga\n0.458712 0.156805 0.362794 Ga\n0.217520 0.068563 0.253559 Ga\n0.269053 0.545630 0.394179 Ga\n0.950110 0.785651 0.602423 Ga\n0.699630 0.130651 0.675056 Ga\n0.128585 0.377329 0.191437 Ga\n0.485019 0.726319 0.439168 Ga\n0.272938 0.863803 0.799079 Ga\n0.189006 0.638592 0.844995 Ga\n0.515189 0.935114 0.260540 Ga\n0.133783 0.091589 0.931572 Ga\n0.563330 0.000647 0.551685 Ga\n0.623391 0.777400 0.134167 Ga\n0.246834 0.788213 0.580521 Ga\n0.103278 0.781104 0.334991 Ga\n0.827471 0.933044 0.107951 Ga\n0.826287 0.794934 0.343198 Ga\n0.170208 0.147294 0.472027 Ga\n0.142771 0.331195 0.695336 Ga\n0.355462 0.892770 0.040835 Ga\n0.206658 0.577104 0.130772 Ga\n0.925784 0.229787 0.552296 Ga\n0.330305 0.936019 0.453813 Ga\n0.872978 0.540135 0.462729 Ga\n0.815897 0.584079 0.790270 Ga\n0.615640 0.349000 0.340675 N\n0.082636 0.555135 0.740776 N\n0.720634 0.367435 0.581188 N\n0.082219 0.283506 0.531006 N\n0.098037 0.761750 0.516966 N\n0.112477 0.658429 0.004234 N\n0.991102 0.439048 0.126462 N\n0.702325 0.642761 0.681171 N\n0.403264 0.096016 0.527540 N\n0.533047 0.407585 0.868219 N\n0.807501 0.518734 0.304006 N\n0.601023 0.607004 0.105940 N\n0.351088 0.093175 0.794378 N\n0.706868 0.869743 0.019539 N\n0.421811 0.850767 0.882862 N\n0.442868 0.111013 0.789772 N\n0.526485 0.089596 0.039115 N\n0.807966 0.974444 0.652178 N\n0.224183 0.239179 0.215338 N\n0.849148 0.616125 0.044551 N\n0.263349 0.371872 0.936015 N\n0.301295 0.282747 0.966458 N\n0.373631 0.350142 0.570768 N\n0.964425 0.719980 0.294744 N\n0.087389 0.989352 0.708971 N\n0.226928 0.678146 0.278326 N\n0.576271 0.819640 0.562890 N\n0.591022 0.040656 0.380537 N\n0.077807 0.045488 0.626390 N\n0.005837 0.161829 0.102823 N\n0.873421 0.942680 0.725098 N\n0.934380 0.894763 0.987282 N\n0.306886 0.121325 0.569034 N\n0.883761 0.118700 0.431610 N\n0.363137 0.010715 0.306763 N\n0.101607 0.943005 0.240138 N\n0.489360 0.378106 0.785648 N\n0.915781 0.162450 0.066516 N\n0.988076 0.512884 0.799068 N\n0.721948 0.114069 0.853987 N\n0.835765 0.954087 0.269331 N\n0.566731 0.437286 0.324502 N\n0.813489 0.378536 0.537773 N\n0.207976 0.923429 0.959726 N\n0.680981 0.335191 0.064949 N\n0.345277 0.646589 0.518725 N\n0.527013 0.878421 0.839262 N\n0.472789 0.015022 0.100676 N\n0.459349 0.315634 0.541803 N\n0.792247 0.411451 0.844279 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.64612086109844,
"density_atomic": 0.06683314002839222,
"volume": 1496.2636793291135,
"volume_molar": 9.010710490995425,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -562.69044286,
"energy_per_atom": -5.6269044286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.64044286,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.121000Z",
"spacegroup": 1
},
{
"id": "mp-1215349",
"created_at": "2022-09-04T14:42:50.387893Z",
"structure_string": "Zr6 Ni2 O1\n1.0\n1.654817 5.424986 0.000000\n-1.654817 5.424986 0.000000\n0.000000 0.196591 9.008132\nZr Ni O\n6 2 1\ndirect\n0.634704 0.634704 0.943323 Zr\n0.365296 0.365296 0.056677 Zr\n0.633550 0.633550 0.558679 Zr\n0.366450 0.366450 0.441321 Zr\n0.071965 0.071965 0.253097 Zr\n0.928035 0.928035 0.746903 Zr\n0.762656 0.762656 0.251020 Ni\n0.237344 0.237344 0.748980 Ni\n0.000000 0.000000 0.500000 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"O"
],
"chemical_system": "Ni-O-Zr",
"density": 6.988931484862763,
"density_atomic": 0.055645388232438885,
"volume": 161.73847080382816,
"volume_molar": 10.822353749864483,
"formula_full": "Zr6 Ni2 O1",
"formula_reduced": "Zr6Ni2O",
"formula_anonymous": "AB2C6",
"energy": -71.36668664000001,
"energy_per_atom": -7.92963184888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.59768664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063789,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.011000Z",
"spacegroup": 12
},
{
"id": "mp-772221",
"created_at": "2022-09-04T14:42:44.706951Z",
"structure_string": "Ba10 La6 I38\n1.0\n12.049788 0.000000 0.000000\n-1.831773 -15.208418 0.000000\n-4.109171 0.120478 -15.477716\nBa La I\n10 6 38\ndirect\n0.638617 0.294455 0.836569 Ba\n0.899485 0.140352 0.654396 Ba\n0.714376 0.652890 0.788823 Ba\n0.824794 0.190286 0.262198 Ba\n0.652999 0.413413 0.430456 Ba\n0.347001 0.586587 0.569544 Ba\n0.175206 0.809714 0.737802 Ba\n0.285624 0.347110 0.211177 Ba\n0.100515 0.859648 0.345604 Ba\n0.361383 0.705545 0.163431 Ba\n0.167132 0.467545 0.822120 La\n0.333779 0.176011 0.489070 La\n0.254606 0.005191 0.012431 La\n0.745394 0.994809 0.987569 La\n0.666221 0.823989 0.510930 La\n0.832868 0.532455 0.177880 La\n0.500000 0.000000 0.000000 I\n0.000000 0.000000 0.000000 I\n0.699716 0.072604 0.795759 I\n0.182396 0.029458 0.807319 I\n0.943183 0.315954 0.812387 I\n0.351065 0.337244 0.849466 I\n0.698974 0.026966 0.479921 I\n0.247915 0.508079 0.032850 I\n0.177666 0.195886 0.611499 I\n0.598110 0.238900 0.605225 I\n0.551668 0.464471 0.703295 I\n0.112474 0.131597 0.325701 I\n0.107394 0.459654 0.622749 I\n0.472674 0.204772 0.338974 I\n0.998429 0.625626 0.798026 I\n0.864708 0.273198 0.467051 I\n0.350184 0.632012 0.793688 I\n0.678521 0.798154 0.935620 I\n0.231817 0.798611 0.964728 I\n0.322670 0.382079 0.450841 I\n0.677330 0.617921 0.549159 I\n0.768183 0.201389 0.035272 I\n0.321479 0.201846 0.064380 I\n0.649816 0.367988 0.206312 I\n0.135292 0.726802 0.532949 I\n0.001571 0.374374 0.201974 I\n0.527326 0.795228 0.661026 I\n0.892606 0.540346 0.377251 I\n0.887526 0.868403 0.674299 I\n0.448332 0.535529 0.296705 I\n0.401890 0.761100 0.394775 I\n0.822334 0.804114 0.388501 I\n0.752085 0.491921 0.967150 I\n0.301026 0.973034 0.520079 I\n0.648935 0.662756 0.150534 I\n0.056817 0.684046 0.187613 I\n0.817604 0.970542 0.192681 I\n0.300284 0.927396 0.204241 I\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ba",
"La",
"I"
],
"chemical_system": "Ba-I-La",
"density": 4.115066057645259,
"density_atomic": 0.01903809280853399,
"volume": 2836.418571076302,
"volume_molar": 31.63205905425844,
"formula_full": "Ba10 La6 I38",
"formula_reduced": "Ba5La3I19",
"formula_anonymous": "A3B5C19",
"energy": -207.83930733,
"energy_per_atom": -3.8488760616666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.43730733,
"band_gap": 2.2099,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.226207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.242000Z",
"spacegroup": 2
},
{
"id": "mp-1520741",
"created_at": "2022-09-04T14:42:44.713113Z",
"structure_string": "Sr1 Sm1 Hf1 Ti1 O6\n1.0\n0.000000 -4.028120 -4.028120\n4.028120 0.000000 -4.028120\n4.028120 -4.028120 0.000000\nSr Sm Hf Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sm\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.745458 0.254542 0.254542 O\n0.254542 0.745458 0.745458 O\n0.745458 0.254542 0.745458 O\n0.254542 0.745458 0.254542 O\n0.745458 0.745458 0.254542 O\n0.254542 0.254542 0.745458 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Sm",
"Hf",
"Ti",
"O"
],
"chemical_system": "Hf-O-Sm-Sr-Ti",
"density": 7.118007025613072,
"density_atomic": 0.07650024120233472,
"volume": 130.7185420965027,
"volume_molar": 7.872054604471248,
"formula_full": "Sr1 Sm1 Hf1 Ti1 O6",
"formula_reduced": "SrSmHfTiO6",
"formula_anonymous": "ABCDE6",
"energy": -89.41665145,
"energy_per_atom": -8.941665145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.29465145,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0499729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.849000Z",
"spacegroup": 216
},
{
"id": "mp-37949",
"created_at": "2022-09-04T14:42:44.715418Z",
"structure_string": "Nd2 Si2 Ag2\n1.0\n2.228118 -3.859214 0.000000\n2.228118 3.859214 0.000000\n0.000000 0.000000 7.860274\nNd Si Ag\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.333333 0.666667 0.250000 Ag\n0.666667 0.333333 0.750000 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Ag"
],
"chemical_system": "Ag-Nd-Si",
"density": 6.883920236782443,
"density_atomic": 0.04438605231362511,
"volume": 135.17759943157168,
"volume_molar": 13.567642189597011,
"formula_full": "Nd2 Si2 Ag2",
"formula_reduced": "NdSiAg",
"formula_anonymous": "ABC",
"energy": -29.11357267,
"energy_per_atom": -4.852262111666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.25557267,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.120000Z",
"spacegroup": 194
},
{
"id": "mp-1380415",
"created_at": "2022-09-04T14:42:50.257405Z",
"structure_string": "Mg20 Zn35\n1.0\n2.643390 12.883139 0.000000\n-2.643390 12.883139 0.000000\n0.000000 3.078217 13.801519\nMg Zn\n20 35\ndirect\n0.124406 0.124406 0.897541 Mg\n0.962722 0.962722 0.712750 Mg\n0.693404 0.693404 0.350294 Mg\n0.556500 0.556500 0.950970 Mg\n0.514718 0.514718 0.600688 Mg\n0.212690 0.212690 0.024251 Mg\n0.639805 0.639805 0.572406 Mg\n0.440561 0.440561 0.043600 Mg\n0.175777 0.175777 0.674802 Mg\n0.481033 0.481033 0.396000 Mg\n0.302676 0.302676 0.647245 Mg\n0.819392 0.819392 0.323714 Mg\n0.991317 0.991317 0.902742 Mg\n0.160106 0.160106 0.251420 Mg\n0.839894 0.839894 0.748580 Mg\n0.356066 0.356066 0.424044 Mg\n0.875594 0.875594 0.102459 Mg\n0.787310 0.787310 0.975749 Mg\n0.033274 0.033274 0.283608 Mg\n0.005024 0.005024 0.093089 Mg\n0.075822 0.075822 0.591705 Zn\n0.479684 0.479684 0.819828 Zn\n0.739570 0.739570 0.660740 Zn\n0.684584 0.174432 0.243961 Zn\n0.167196 0.654867 0.570679 Zn\n0.825568 0.315417 0.756039 Zn\n0.000000 0.500000 0.500000 Zn\n0.920186 0.920186 0.404869 Zn\n0.309663 0.309663 0.858603 Zn\n0.341408 0.830045 0.425501 Zn\n0.986763 0.474016 0.824505 Zn\n0.667748 0.667748 0.962978 Zn\n0.166651 0.166651 0.465664 Zn\n0.596194 0.596194 0.266806 Zn\n0.516616 0.516616 0.176016 Zn\n0.686762 0.686762 0.138175 Zn\n0.342039 0.867496 0.100649 Zn\n0.654867 0.167196 0.570679 Zn\n0.174432 0.684584 0.243961 Zn\n0.833349 0.833349 0.534336 Zn\n0.653382 0.128144 0.896896 Zn\n0.832804 0.345133 0.429321 Zn\n0.500000 0.000000 0.500000 Zn\n0.648038 0.648038 0.785369 Zn\n0.474016 0.986763 0.824505 Zn\n0.867496 0.342039 0.100649 Zn\n0.351962 0.351962 0.214631 Zn\n0.128144 0.653382 0.896896 Zn\n0.400032 0.400032 0.730229 Zn\n0.517085 0.014187 0.174092 Zn\n0.316118 0.818601 0.751870 Zn\n0.998430 0.998430 0.497282 Zn\n0.013237 0.525984 0.175495 Zn\n0.328355 0.328355 0.034989 Zn\n0.256753 0.256753 0.336741 Zn\n",
"nsites": 55,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 4.902721345064598,
"density_atomic": 0.05850902633112991,
"volume": 940.0258976919101,
"volume_molar": 10.292669588992803,
"formula_full": "Mg20 Zn35",
"formula_reduced": "Mg4Zn7",
"formula_anonymous": "A4B7",
"energy": -82.09792303,
"energy_per_atom": -1.4926895096363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.09792303,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.642000Z",
"spacegroup": 1
},
{
"id": "mp-1027950",
"created_at": "2022-09-04T14:42:46.753971Z",
"structure_string": "Y1 Mg14 Ga1\n1.0\n6.428809 0.000000 0.000000\n-3.214404 5.567511 -0.000000\n-0.000000 -0.000000 10.366068\nY Mg Ga\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.179483 0.839741 0.125000 Mg\n0.161904 0.830952 0.625000 Mg\n0.660259 0.320517 0.125000 Mg\n0.669048 0.338096 0.625000 Mg\n0.660259 0.839741 0.125000 Mg\n0.669048 0.830952 0.625000 Mg\n0.331789 0.168211 0.383915 Mg\n0.331789 0.168211 0.866085 Mg\n0.331789 0.663580 0.383915 Mg\n0.331789 0.663580 0.866085 Mg\n0.836420 0.168211 0.383915 Mg\n0.836420 0.168211 0.866085 Mg\n0.833333 0.666667 0.365751 Mg\n0.833333 0.666667 0.884249 Mg\n0.166667 0.333333 0.625000 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg-Y",
"density": 2.2328314469328205,
"density_atomic": 0.04312353182271144,
"volume": 371.02712425732807,
"volume_molar": 13.964859800347751,
"formula_full": "Y1 Mg14 Ga1",
"formula_reduced": "YMg14Ga",
"formula_anonymous": "ABC14",
"energy": -32.25660893,
"energy_per_atom": -2.016038058125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.25660893,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.608000Z",
"spacegroup": 187
}
]
}