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=10386",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=10384",
"results": [
{
"id": "mp-865790",
"created_at": "2022-09-04T14:47:06.586178Z",
"structure_string": "Yb1 In1 Hg2\n1.0\n0.000000 3.664617 3.664617\n3.664617 0.000000 3.664617\n3.664617 3.664617 0.000000\nYb In Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"In",
"Hg"
],
"chemical_system": "Hg-In-Yb",
"density": 11.624559361883959,
"density_atomic": 0.04063911295135137,
"volume": 98.42734522252873,
"volume_molar": 14.818583189079538,
"formula_full": "Yb1 In1 Hg2",
"formula_reduced": "YbInHg2",
"formula_anonymous": "ABC2",
"energy": -6.71094764,
"energy_per_atom": -1.67773691,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.71094764,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.654000Z",
"spacegroup": 225
},
{
"id": "mp-1095958",
"created_at": "2022-09-04T14:47:06.586669Z",
"structure_string": "Ca1 Sn1 Hg2\n1.0\n-5.966625 6.393292 9.022291\n5.966625 -6.393292 9.022291\n5.966625 6.393292 -9.022291\nCa Sn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Sn\n0.000000 0.259646 0.259646 Hg\n0.000000 0.740354 0.740354 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"Hg"
],
"chemical_system": "Ca-Hg-Sn",
"density": 0.6754328847773211,
"density_atomic": 0.002905560251634056,
"volume": 1376.6708151209195,
"volume_molar": 207.26263572105285,
"formula_full": "Ca1 Sn1 Hg2",
"formula_reduced": "CaSnHg2",
"formula_anonymous": "ABC2",
"energy": -2.96923094,
"energy_per_atom": -0.742307735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.96923094,
"band_gap": 0.0926,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.943000Z",
"spacegroup": 71
},
{
"id": "mp-1247115",
"created_at": "2022-09-04T14:47:06.586878Z",
"structure_string": "Mg2 Ti3 Fe1 S8\n1.0\n6.253927 0.049644 3.686049\n2.132381 5.895059 3.684457\n0.058953 0.039716 7.269957\nMg Ti Fe S\n2 3 1 8\ndirect\n0.875672 0.876163 0.876128 Mg\n0.124330 0.123839 0.123872 Mg\n0.500003 0.499993 0.000006 Ti\n0.999998 0.499991 0.500014 Ti\n0.499996 0.999987 0.500006 Ti\n0.500004 0.500019 0.499981 Fe\n0.742350 0.742291 0.742338 S\n0.268998 0.268793 0.713971 S\n0.268854 0.713895 0.268845 S\n0.713728 0.268844 0.269334 S\n0.731137 0.286111 0.731142 S\n0.286268 0.731148 0.730667 S\n0.257645 0.257705 0.257675 S\n0.731020 0.731216 0.286019 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Fe",
"S"
],
"chemical_system": "Fe-Mg-S-Ti",
"density": 3.157231579759882,
"density_atomic": 0.05275441199843525,
"volume": 265.3806472227433,
"volume_molar": 11.415425803966166,
"formula_full": "Mg2 Ti3 Fe1 S8",
"formula_reduced": "Mg2Ti3FeS8",
"formula_anonymous": "AB2C3D8",
"energy": -88.14682966,
"energy_per_atom": -6.296202118571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.12282966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9549259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.966000Z",
"spacegroup": 166
},
{
"id": "mp-1209627",
"created_at": "2022-09-04T14:47:06.587050Z",
"structure_string": "Rb8 Mo4 P8 O36\n1.0\n4.245744 7.216570 0.000000\n-4.245744 7.216570 0.000000\n0.000000 2.452020 15.848918\nRb Mo P O\n8 4 8 36\ndirect\n0.491425 0.789108 0.266663 Rb\n0.508575 0.210892 0.733337 Rb\n0.210892 0.508575 0.233337 Rb\n0.789108 0.491425 0.766663 Rb\n0.552144 0.736206 0.521907 Rb\n0.447856 0.263794 0.478093 Rb\n0.263794 0.447856 0.978093 Rb\n0.736206 0.552144 0.021907 Rb\n0.762200 0.013236 0.138154 Mo\n0.237800 0.986764 0.861846 Mo\n0.986764 0.237800 0.361846 Mo\n0.013236 0.762200 0.638154 Mo\n0.233312 0.850434 0.072209 P\n0.766688 0.149566 0.927791 P\n0.149566 0.766688 0.427791 P\n0.850434 0.233312 0.572209 P\n0.803071 0.950454 0.342808 P\n0.196929 0.049546 0.657192 P\n0.049546 0.196929 0.157192 P\n0.950454 0.803071 0.842808 P\n0.380250 0.689943 0.119527 O\n0.619750 0.310057 0.880473 O\n0.310057 0.619750 0.380473 O\n0.689943 0.380250 0.619527 O\n0.212176 0.038290 0.101506 O\n0.787824 0.961710 0.898494 O\n0.961710 0.787824 0.398494 O\n0.038290 0.212176 0.601506 O\n0.628763 0.943578 0.373295 O\n0.371237 0.056422 0.626705 O\n0.056422 0.371237 0.126705 O\n0.943578 0.628763 0.873295 O\n0.550790 0.160166 0.186240 O\n0.449210 0.839834 0.813760 O\n0.839834 0.449210 0.313760 O\n0.160166 0.550790 0.686240 O\n0.732043 0.829898 0.118384 O\n0.267957 0.170102 0.881616 O\n0.170102 0.267957 0.381616 O\n0.829898 0.732043 0.618384 O\n0.699499 0.148370 0.023173 O\n0.300501 0.851630 0.976827 O\n0.851630 0.300501 0.476827 O\n0.148370 0.699499 0.523173 O\n0.798769 0.131287 0.354263 O\n0.201231 0.868713 0.645737 O\n0.868713 0.201231 0.145737 O\n0.131287 0.798769 0.854263 O\n0.857138 0.045633 0.583599 O\n0.142862 0.954367 0.416401 O\n0.954367 0.142862 0.916401 O\n0.045633 0.857138 0.083599 O\n0.876407 0.892263 0.250302 O\n0.123593 0.107737 0.749698 O\n0.107737 0.123593 0.249698 O\n0.892263 0.876407 0.750302 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Rb",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Rb",
"density": 3.2336170765418326,
"density_atomic": 0.05765988604912331,
"volume": 971.2124639353402,
"volume_molar": 10.444246724437575,
"formula_full": "Rb8 Mo4 P8 O36",
"formula_reduced": "Rb2MoP2O9",
"formula_anonymous": "AB2C2D9",
"energy": -412.78445512,
"energy_per_atom": -7.371150984285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.24445512,
"band_gap": 3.0281,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.701000Z",
"spacegroup": 15
},
{
"id": "mp-729006",
"created_at": "2022-09-04T14:47:06.587461Z",
"structure_string": "Li8 La8 Mo16 O64\n1.0\n10.032374 0.000000 0.000000\n0.000000 10.210652 0.000000\n0.000000 0.000000 13.822283\nLi La Mo O\n8 8 16 64\ndirect\n0.920032 0.770012 0.476221 Li\n0.579968 0.270012 0.523779 Li\n0.420032 0.229988 0.023779 Li\n0.079968 0.729988 0.976221 Li\n0.079968 0.229988 0.523779 Li\n0.420032 0.729988 0.476221 Li\n0.579968 0.770012 0.976221 Li\n0.920032 0.270012 0.023779 Li\n0.879593 0.454835 0.374472 La\n0.620407 0.954835 0.625528 La\n0.379593 0.545165 0.125528 La\n0.120407 0.045165 0.874472 La\n0.120407 0.545165 0.625528 La\n0.379593 0.045165 0.374472 La\n0.620407 0.454835 0.874472 La\n0.879593 0.954835 0.125528 La\n0.633818 0.737303 0.295953 Mo\n0.866182 0.237303 0.704047 Mo\n0.133818 0.262697 0.204047 Mo\n0.366182 0.762697 0.795953 Mo\n0.366182 0.262697 0.704047 Mo\n0.133818 0.762697 0.295953 Mo\n0.866182 0.737303 0.795953 Mo\n0.633818 0.237303 0.204047 Mo\n0.287279 0.418050 0.418504 Mo\n0.212721 0.918050 0.581496 Mo\n0.787279 0.581950 0.081496 Mo\n0.712721 0.081950 0.918504 Mo\n0.712721 0.581950 0.581496 Mo\n0.787279 0.081950 0.418504 Mo\n0.212721 0.418050 0.918504 Mo\n0.287279 0.918050 0.081496 Mo\n0.704689 0.811060 0.189213 O\n0.795311 0.311060 0.810787 O\n0.204689 0.188940 0.310787 O\n0.295311 0.688940 0.689213 O\n0.295311 0.188940 0.810787 O\n0.204689 0.688940 0.189213 O\n0.795311 0.811060 0.689213 O\n0.704689 0.311060 0.310787 O\n0.515656 0.617236 0.258546 O\n0.984344 0.117236 0.741454 O\n0.015656 0.382764 0.241454 O\n0.484344 0.882764 0.758546 O\n0.484344 0.382764 0.741454 O\n0.015656 0.882764 0.258546 O\n0.984344 0.617236 0.758546 O\n0.515656 0.117236 0.241454 O\n0.755426 0.668337 0.378075 O\n0.744574 0.168337 0.621925 O\n0.255426 0.331663 0.121925 O\n0.244574 0.831663 0.878075 O\n0.244574 0.331663 0.621925 O\n0.255426 0.831663 0.378075 O\n0.744574 0.668337 0.878075 O\n0.755426 0.168337 0.121925 O\n0.540785 0.854584 0.364500 O\n0.959215 0.354584 0.635500 O\n0.040785 0.145416 0.135500 O\n0.459215 0.645416 0.864500 O\n0.459215 0.145416 0.635500 O\n0.040785 0.645416 0.364500 O\n0.959215 0.854584 0.864500 O\n0.540785 0.354584 0.135500 O\n0.335054 0.555477 0.490570 O\n0.164946 0.055477 0.509430 O\n0.835054 0.444523 0.009430 O\n0.664946 0.944523 0.990570 O\n0.664946 0.444523 0.509430 O\n0.835054 0.944523 0.490570 O\n0.164946 0.555477 0.990570 O\n0.335054 0.055477 0.009430 O\n0.296391 0.463250 0.294684 O\n0.203609 0.963250 0.705316 O\n0.796391 0.536750 0.205316 O\n0.703609 0.036750 0.794684 O\n0.703609 0.536750 0.705316 O\n0.796391 0.036750 0.294684 O\n0.203609 0.463250 0.794684 O\n0.296391 0.963250 0.205316 O\n0.111537 0.398280 0.455447 O\n0.388463 0.898280 0.544553 O\n0.611537 0.601720 0.044553 O\n0.888463 0.101720 0.955447 O\n0.888463 0.601720 0.544553 O\n0.611537 0.101720 0.455447 O\n0.388463 0.398280 0.955447 O\n0.111537 0.898280 0.044553 O\n0.398055 0.281338 0.441223 O\n0.101945 0.781338 0.558777 O\n0.898055 0.718662 0.058777 O\n0.601945 0.218662 0.941223 O\n0.601945 0.718662 0.558777 O\n0.898055 0.218662 0.441223 O\n0.101945 0.281338 0.941223 O\n0.398055 0.781338 0.058777 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"La",
"Mo",
"O"
],
"chemical_system": "La-Li-Mo-O",
"density": 4.369467980893157,
"density_atomic": 0.06780071342528249,
"volume": 1415.9143045860956,
"volume_molar": 8.882120048244772,
"formula_full": "Li8 La8 Mo16 O64",
"formula_reduced": "LiLa(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -788.5711154500002,
"energy_per_atom": -8.214282452604168,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -693.37111545,
"band_gap": 3.5025000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001459,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.210000Z",
"spacegroup": 61
},
{
"id": "mp-1227885",
"created_at": "2022-09-04T14:47:06.587837Z",
"structure_string": "Ca4 Mg2 Fe2 C8 O24\n1.0\n4.593688 6.122764 -1.473232\n-5.165678 5.711818 -1.548374\n-0.064960 -0.336925 7.838297\nCa Mg Fe C O\n4 2 2 8 24\ndirect\n0.247321 0.999497 0.746670 Ca\n0.747154 0.499560 0.746584 Ca\n0.752415 0.000411 0.253225 Ca\n0.252468 0.500404 0.253261 Ca\n0.248316 0.001805 0.248206 Mg\n0.748368 0.501702 0.248176 Mg\n0.251781 0.498023 0.752124 Fe\n0.751898 0.998033 0.752190 Fe\n0.491883 0.746100 0.008414 C\n0.992115 0.246474 0.008679 C\n0.507411 0.255303 0.995733 C\n0.007073 0.755901 0.995019 C\n0.504526 0.758208 0.490925 C\n0.004726 0.258518 0.491415 C\n0.496267 0.239562 0.505286 C\n0.995975 0.740101 0.504524 C\n0.519913 0.383227 0.132585 O\n0.019671 0.883605 0.131924 O\n0.480589 0.622919 0.866408 O\n0.981591 0.123681 0.866536 O\n0.628345 0.617816 0.474682 O\n0.128534 0.118241 0.474948 O\n0.374580 0.381775 0.517627 O\n0.873664 0.881817 0.516692 O\n0.366204 0.885050 0.020766 O\n0.866271 0.385360 0.020825 O\n0.632184 0.115497 0.987860 O\n0.131229 0.615618 0.986991 O\n0.362587 0.775342 0.367418 O\n0.862167 0.275590 0.368799 O\n0.638652 0.226401 0.629495 O\n0.138428 0.727526 0.628475 O\n0.518612 0.878340 0.634788 O\n0.019444 0.379044 0.635154 O\n0.479703 0.114722 0.366355 O\n0.979528 0.614890 0.365729 O\n0.632422 0.731599 0.133676 O\n0.132022 0.231972 0.134823 O\n0.367146 0.264613 0.868983 O\n0.866813 0.765751 0.868029 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Fe",
"C",
"O"
],
"chemical_system": "C-Ca-Fe-Mg-O",
"density": 2.963257879787077,
"density_atomic": 0.08914964653397918,
"volume": 448.68377559695756,
"volume_molar": 6.7550921334328295,
"formula_full": "Ca4 Mg2 Fe2 C8 O24",
"formula_reduced": "Ca2MgFe(CO3)4",
"formula_anonymous": "ABC2D4E12",
"energy": -316.93654375,
"energy_per_atom": -7.92341359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.93654375,
"band_gap": 3.8774,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.475000Z",
"spacegroup": 1
},
{
"id": "mp-30301",
"created_at": "2022-09-04T14:47:06.587956Z",
"structure_string": "Li4 Cl4 O16\n1.0\n4.928018 0.000000 0.000000\n0.000000 6.994020 0.000000\n0.000000 0.000000 8.770179\nLi Cl O\n4 4 16\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.540099 0.250000 0.317651 Cl\n0.040099 0.750000 0.182349 Cl\n0.459901 0.750000 0.682349 Cl\n0.959901 0.250000 0.817651 Cl\n0.954828 0.250000 0.649638 O\n0.454828 0.750000 0.850362 O\n0.045172 0.750000 0.350362 O\n0.545172 0.250000 0.149638 O\n0.823259 0.421520 0.870567 O\n0.323259 0.578480 0.629433 O\n0.176741 0.921520 0.129433 O\n0.676741 0.078480 0.370567 O\n0.176741 0.578480 0.129433 O\n0.676741 0.421520 0.370567 O\n0.823259 0.078480 0.870567 O\n0.323259 0.921520 0.629433 O\n0.239572 0.250000 0.871555 O\n0.739572 0.750000 0.628445 O\n0.760428 0.750000 0.128445 O\n0.260428 0.250000 0.371555 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Cl",
"O"
],
"chemical_system": "Cl-Li-O",
"density": 2.3378078695149656,
"density_atomic": 0.07939691516014478,
"volume": 302.2787466187022,
"volume_molar": 7.5848548370591615,
"formula_full": "Li4 Cl4 O16",
"formula_reduced": "LiClO4",
"formula_anonymous": "ABC4",
"energy": -118.38959495,
"energy_per_atom": -4.932899789583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.39759495,
"band_gap": 5.7447,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016908,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.895000Z",
"spacegroup": 62
},
{
"id": "mp-27684",
"created_at": "2022-09-04T14:47:06.588044Z",
"structure_string": "Tl8 O6\n1.0\n3.559559 0.000000 0.000000\n0.000000 7.945983 0.000000\n0.000000 3.791709 10.688276\nTl O\n8 6\ndirect\n0.250000 0.568999 0.607627 Tl\n0.750000 0.431001 0.392373 Tl\n0.750000 0.916003 0.375519 Tl\n0.250000 0.083997 0.624481 Tl\n0.750000 0.695014 0.839478 Tl\n0.250000 0.304986 0.160522 Tl\n0.750000 0.234824 0.863136 Tl\n0.250000 0.765176 0.136864 Tl\n0.750000 0.761550 0.600239 O\n0.250000 0.238450 0.399761 O\n0.750000 0.524999 0.180972 O\n0.250000 0.475001 0.819028 O\n0.750000 0.361927 0.607605 O\n0.250000 0.638073 0.392395 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Tl",
"O"
],
"chemical_system": "O-Tl",
"density": 9.508465472167545,
"density_atomic": 0.046310188461500965,
"volume": 302.30928582030316,
"volume_molar": 13.003921944749557,
"formula_full": "Tl8 O6",
"formula_reduced": "Tl4O3",
"formula_anonymous": "A3B4",
"energy": -61.71533332999999,
"energy_per_atom": -4.408238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.59333333,
"band_gap": 1.0991999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001198,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.305000Z",
"spacegroup": 11
},
{
"id": "mp-1216747",
"created_at": "2022-09-04T14:47:06.588519Z",
"structure_string": "Tl2 Co3 Ni1 Se4\n1.0\n2.725839 -6.869620 0.000000\n2.725839 6.869620 0.000000\n0.000000 0.000000 5.448675\nTl Co Ni Se\n2 3 1 4\ndirect\n0.500000 0.000000 0.250873 Tl\n0.000000 0.500000 0.749127 Tl\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.647389 0.844474 0.745809 Se\n0.155526 0.352611 0.254191 Se\n0.844474 0.647389 0.254191 Se\n0.352611 0.155526 0.745809 Se\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Tl",
"Co",
"Ni",
"Se"
],
"chemical_system": "Co-Ni-Se-Tl",
"density": 7.812887385906747,
"density_atomic": 0.04900565350855605,
"volume": 204.05808889486738,
"volume_molar": 12.288665345414843,
"formula_full": "Tl2 Co3 Ni1 Se4",
"formula_reduced": "Tl2Co3NiSe4",
"formula_anonymous": "AB2C3D4",
"energy": -50.03712521,
"energy_per_atom": -5.003712521,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.14912521,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8720609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.483000Z",
"spacegroup": 21
},
{
"id": "mp-19307",
"created_at": "2022-09-04T14:47:06.589522Z",
"structure_string": "Ni2 Rh4 O8\n1.0\n5.352533 0.000000 -3.015500\n-1.698867 5.075772 -3.015500\n-0.110830 -0.153969 6.061416\nNi Rh O\n2 4 8\ndirect\n0.125000 0.874999 0.250000 Ni\n0.875000 0.125001 0.750001 Ni\n0.500000 0.500001 0.000000 Rh\n0.000000 0.500000 0.500001 Rh\n0.500000 0.500000 0.499999 Rh\n0.500000 0.000000 0.000000 Rh\n0.256569 0.732144 0.513140 O\n0.719003 0.743430 0.986861 O\n0.267858 0.743430 0.986861 O\n0.743431 0.267858 0.486862 O\n0.743429 0.719002 0.486860 O\n0.280997 0.256570 0.013140 O\n0.256571 0.280998 0.513140 O\n0.732142 0.256570 0.013140 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ni",
"Rh",
"O"
],
"chemical_system": "Ni-O-Rh",
"density": 6.8311094257875995,
"density_atomic": 0.08766014138815123,
"volume": 159.70770498771225,
"volume_molar": 6.869873427803981,
"formula_full": "Ni2 Rh4 O8",
"formula_reduced": "Ni(RhO2)2",
"formula_anonymous": "AB2C4",
"energy": -93.954895,
"energy_per_atom": -6.711063928571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.376895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.028000Z",
"spacegroup": 227
},
{
"id": "mp-1224335",
"created_at": "2022-09-04T14:47:06.592243Z",
"structure_string": "Ge1 Au3\n1.0\n1.480139 -2.563675 0.000000\n1.480139 2.563675 0.000000\n0.000000 0.000000 9.693025\nGe Au\n1 3\ndirect\n0.666667 0.333333 0.000000 Ge\n0.666667 0.333333 0.500000 Au\n0.333333 0.666667 0.247944 Au\n0.333333 0.666667 0.752056 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ge",
"Au"
],
"chemical_system": "Au-Ge",
"density": 14.978254837830402,
"density_atomic": 0.05437574152814776,
"volume": 73.562215200861,
"volume_molar": 11.075050363924916,
"formula_full": "Ge1 Au3",
"formula_reduced": "GeAu3",
"formula_anonymous": "AB3",
"energy": -14.11601483,
"energy_per_atom": -3.5290037075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.11601483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.516000Z",
"spacegroup": 187
},
{
"id": "mp-625909",
"created_at": "2022-09-04T14:47:06.597106Z",
"structure_string": "Ba2 H8 O12\n1.0\n6.121705 0.000000 0.000000\n-0.471171 6.163297 0.000000\n-0.350969 -0.674442 6.588884\nBa H O\n2 8 12\ndirect\n0.163731 0.814311 0.256695 Ba\n0.875187 0.221566 0.809380 Ba\n0.900346 0.674550 0.723725 H\n0.664542 0.056927 0.235483 H\n0.647077 0.746044 0.989049 H\n0.502893 0.070250 0.528121 H\n0.368200 0.279019 0.088650 H\n0.706533 0.691841 0.450673 H\n0.050359 0.367069 0.372348 H\n0.346670 0.948875 0.805734 H\n0.937577 0.769183 0.874870 O\n0.249790 0.001871 0.679893 O\n0.071360 0.236124 0.183847 O\n0.758602 0.997888 0.387376 O\n0.782764 0.649690 0.997582 O\n0.407414 0.165080 0.606424 O\n0.239610 0.373514 0.087707 O\n0.601365 0.808521 0.415562 O\n0.844893 0.540986 0.552711 O\n0.558591 0.106957 0.089012 O\n0.068712 0.478975 0.507945 O\n0.473990 0.895177 0.972424 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 3.170884443164353,
"density_atomic": 0.08849634321298029,
"volume": 248.59784259168268,
"volume_molar": 6.804960003270165,
"formula_full": "Ba2 H8 O12",
"formula_reduced": "Ba(H2O3)2",
"formula_anonymous": "AB4C6",
"energy": -118.90417652,
"energy_per_atom": -5.404735296363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.66017652,
"band_gap": 2.7803,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0029454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.145000Z",
"spacegroup": 1
}
]
}