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=energy_per_atom&page=10368",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=10366",
"results": [
{
"id": "mp-1210533",
"created_at": "2022-09-04T14:42:45.499083Z",
"structure_string": "Na2 Sb2 O24\n1.0\n0.000000 6.342226 6.342226\n6.342226 0.000000 6.342226\n6.342226 6.342226 0.000000\nNa Sb O\n2 2 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Sb\n0.750000 0.750000 0.750000 Sb\n0.927703 0.300908 0.300908 O\n0.300908 0.927703 0.470482 O\n0.300908 0.470482 0.927703 O\n0.300908 0.927703 0.300908 O\n0.322297 0.949092 0.779518 O\n0.322297 0.949092 0.949092 O\n0.470482 0.300908 0.300908 O\n0.470482 0.300908 0.927703 O\n0.949092 0.322297 0.949092 O\n0.949092 0.322297 0.779518 O\n0.927703 0.300908 0.470482 O\n0.949092 0.779518 0.949092 O\n0.949092 0.779518 0.322297 O\n0.300908 0.470482 0.300908 O\n0.779518 0.949092 0.322297 O\n0.779518 0.949092 0.949092 O\n0.300908 0.300908 0.927703 O\n0.470482 0.927703 0.300908 O\n0.300908 0.300908 0.470482 O\n0.927703 0.470482 0.300908 O\n0.779518 0.322297 0.949092 O\n0.949092 0.949092 0.322297 O\n0.322297 0.779518 0.949092 O\n0.949092 0.949092 0.779518 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Sb",
"O"
],
"chemical_system": "Na-O-Sb",
"density": 2.1919062627969104,
"density_atomic": 0.05487858369704437,
"volume": 510.21724894675106,
"volume_molar": 10.973571754776058,
"formula_full": "Na2 Sb2 O24",
"formula_reduced": "NaSbO12",
"formula_anonymous": "ABC12",
"energy": -115.75999331,
"energy_per_atom": -4.134285475357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.59999331,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0099769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.045000Z",
"spacegroup": 227
},
{
"id": "mp-4907",
"created_at": "2022-09-04T14:48:28.541079Z",
"structure_string": "Na12 Sn4 S14\n1.0\n5.409057 4.785328 0.000000\n-5.409057 4.785328 0.000000\n0.000000 3.979887 14.814950\nNa Sn S\n12 4 14\ndirect\n0.951342 0.238832 0.427328 Na\n0.761168 0.048658 0.072672 Na\n0.048658 0.761168 0.572672 Na\n0.238832 0.951342 0.927328 Na\n0.503719 0.961861 0.636421 Na\n0.038139 0.496281 0.863579 Na\n0.431590 0.568410 0.250000 Na\n0.568410 0.431590 0.750000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.496281 0.038139 0.363579 Na\n0.961861 0.503719 0.136421 Na\n0.248264 0.070529 0.137376 Sn\n0.929471 0.751736 0.362624 Sn\n0.751736 0.929471 0.862624 Sn\n0.070529 0.248264 0.637376 Sn\n0.770947 0.311311 0.603644 S\n0.229053 0.688689 0.396356 S\n0.857036 0.733610 0.983117 S\n0.266390 0.142964 0.516883 S\n0.142964 0.266390 0.016883 S\n0.733610 0.857036 0.483117 S\n0.759873 0.488352 0.318771 S\n0.511648 0.240127 0.181229 S\n0.240127 0.511648 0.681229 S\n0.488352 0.759873 0.818771 S\n0.953904 0.046096 0.250000 S\n0.046096 0.953904 0.750000 S\n0.311311 0.770947 0.103644 S\n0.688689 0.229053 0.896356 S\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Na",
"Sn",
"S"
],
"chemical_system": "Na-S-Sn",
"density": 2.5973588661070237,
"density_atomic": 0.03911630286252303,
"volume": 766.9436476508807,
"volume_molar": 15.39547533713816,
"formula_full": "Na12 Sn4 S14",
"formula_reduced": "Na6Sn2S7",
"formula_anonymous": "A2B6C7",
"energy": -124.02622368000002,
"energy_per_atom": -4.134207456,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.98422368,
"band_gap": 2.28,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021059,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:23.428000Z",
"spacegroup": 15
},
{
"id": "mp-7352",
"created_at": "2022-09-04T14:39:36.914944Z",
"structure_string": "Mg4 Cu4 P4\n1.0\n3.844359 0.000000 0.000000\n0.000000 6.521676 0.000000\n0.000000 0.000000 7.137971\nMg Cu P\n4 4 4\ndirect\n0.750000 0.468810 0.679542 Mg\n0.250000 0.531190 0.320458 Mg\n0.750000 0.968810 0.820458 Mg\n0.250000 0.031190 0.179542 Mg\n0.250000 0.127565 0.561364 Cu\n0.250000 0.627565 0.938636 Cu\n0.750000 0.372435 0.061364 Cu\n0.750000 0.872435 0.438636 Cu\n0.750000 0.246167 0.377886 P\n0.250000 0.253833 0.877886 P\n0.250000 0.753833 0.622114 P\n0.750000 0.746167 0.122114 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mg",
"Cu",
"P"
],
"chemical_system": "Cu-Mg-P",
"density": 4.410198191252667,
"density_atomic": 0.06705378706266407,
"volume": 178.96080930948145,
"volume_molar": 8.98105986821013,
"formula_full": "Mg4 Cu4 P4",
"formula_reduced": "MgCuP",
"formula_anonymous": "ABC",
"energy": -49.61020451,
"energy_per_atom": -4.134183709166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.61020451,
"band_gap": 0.0464999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001106,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.268000Z",
"spacegroup": 62
},
{
"id": "mp-1234710",
"created_at": "2022-09-04T14:40:24.913728Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.726215 0.013748 -4.991905\n0.220480 13.162056 0.186412\n-1.080587 0.248152 13.765877\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.290655 0.803794 0.009845 K\n0.675802 0.325075 0.488710 K\n0.764427 0.152229 0.002989 K\n0.283101 0.710813 0.503913 K\n0.795131 0.474172 0.267213 Mg\n0.483349 0.930756 0.750961 Zn\n0.485741 0.418421 0.754285 Zn\n0.519781 0.065416 0.258115 Zn\n0.551083 0.556561 0.308952 Zn\n0.778404 0.267917 0.785351 H\n0.202441 0.780214 0.711151 H\n0.287137 0.733964 0.243653 H\n0.785596 0.222565 0.295923 H\n0.927405 0.323871 0.930660 H\n0.036948 0.854251 0.570579 H\n0.102596 0.653038 0.137683 H\n0.954417 0.159245 0.440584 H\n0.940514 0.154837 0.745326 H\n0.070144 0.655192 0.740030 H\n0.094536 0.855070 0.241531 H\n0.884491 0.345438 0.170776 H\n0.655294 0.136599 0.642017 H\n0.365005 0.655614 0.851831 H\n0.372968 0.880916 0.363494 H\n0.589055 0.348333 0.067521 H\n0.224977 0.386266 0.505866 Br\n0.715162 0.903498 0.991638 Br\n0.695237 0.581067 0.541141 Br\n0.294258 0.098940 0.021055 Br\n0.292305 0.356208 0.826562 Br\n0.719179 0.898046 0.699511 Br\n0.816098 0.629427 0.165429 Br\n0.321858 0.083693 0.334930 Br\n0.276282 0.098083 0.668498 Br\n0.637856 0.584679 0.815063 Br\n0.737485 0.900782 0.332163 Br\n0.148231 0.359213 0.159025 Br\n0.207330 0.825140 0.651799 O\n0.760999 0.306378 0.839753 O\n0.780166 0.183358 0.355446 O\n0.264803 0.682476 0.183726 O\n0.215117 0.698626 0.807647 O\n0.776205 0.190812 0.683663 O\n0.747192 0.346395 0.168388 O\n0.260274 0.823652 0.322750 O\n",
"nsites": 45,
"nelements": 6,
"elements": [
"K",
"Mg",
"Zn",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-K-Mg-O-Zn",
"density": 2.656530411504891,
"density_atomic": 0.04658693684057676,
"volume": 965.9360123631361,
"volume_molar": 12.926672514675348,
"formula_full": "K4 Mg1 Zn4 H16 Br12 O8",
"formula_reduced": "K4MgZn4H16(Br3O2)4",
"formula_anonymous": "AB4C4D8E12F16",
"energy": -186.03451239,
"energy_per_atom": -4.134100275333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.13051239,
"band_gap": 2.1467,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.469000Z",
"spacegroup": 1
},
{
"id": "mp-1202055",
"created_at": "2022-09-04T14:48:20.492075Z",
"structure_string": "Hg4 Cl4 O24\n1.0\n0.000000 0.000000 8.834696\n6.138990 0.000000 0.000000\n-3.069495 11.014500 -4.417348\nHg Cl O\n4 4 24\ndirect\n0.568976 0.620319 0.240637 Hg\n0.431024 0.379681 0.759363 Hg\n0.171661 0.120319 0.240637 Hg\n0.828339 0.879681 0.759363 Hg\n0.073037 0.651580 0.303160 Cl\n0.926963 0.348420 0.696840 Cl\n0.730124 0.151580 0.303160 Cl\n0.269876 0.848420 0.696840 Cl\n0.181001 0.486708 0.357614 O\n0.818999 0.129095 0.642386 O\n0.676613 0.986708 0.357614 O\n0.323387 0.629095 0.642386 O\n0.818999 0.513292 0.642386 O\n0.181001 0.870905 0.357614 O\n0.323387 0.013292 0.642386 O\n0.676613 0.370905 0.357614 O\n0.022604 0.586454 0.172907 O\n0.977396 0.413546 0.827093 O\n0.650304 0.086454 0.172907 O\n0.349696 0.913546 0.827093 O\n0.936710 0.671004 0.342007 O\n0.063290 0.328996 0.657993 O\n0.905297 0.171004 0.342007 O\n0.094703 0.828996 0.657993 O\n0.322625 0.552785 0.105570 O\n0.677375 0.447215 0.894430 O\n0.282945 0.052785 0.105570 O\n0.717055 0.947215 0.894430 O\n0.276964 0.276964 0.053929 O\n0.723036 0.223036 0.946071 O\n0.276964 0.776964 0.053929 O\n0.723036 0.723036 0.946071 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Hg",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 3.6918613789002173,
"density_atomic": 0.05356691741480805,
"volume": 597.383637968197,
"volume_molar": 11.24227611114176,
"formula_full": "Hg4 Cl4 O24",
"formula_reduced": "HgClO6",
"formula_anonymous": "ABC6",
"energy": -132.2849241,
"energy_per_atom": -4.133903878125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.7969241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5742471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:00.314000Z",
"spacegroup": 74
},
{
"id": "mp-1196573",
"created_at": "2022-09-04T14:45:27.448739Z",
"structure_string": "Na8 Yb8 N32\n1.0\n7.745895 0.000000 0.000000\n0.000000 10.497371 0.000000\n0.000000 0.000000 12.683536\nNa Yb N\n8 8 32\ndirect\n0.250000 0.750000 0.137621 Na\n0.250000 0.250000 0.362379 Na\n0.750000 0.250000 0.862379 Na\n0.750000 0.750000 0.637621 Na\n0.250000 0.750000 0.420413 Na\n0.250000 0.250000 0.079587 Na\n0.750000 0.250000 0.579587 Na\n0.750000 0.750000 0.920413 Na\n0.523909 0.000000 0.750000 Yb\n0.976091 0.500000 0.750000 Yb\n0.476091 0.000000 0.250000 Yb\n0.023909 0.500000 0.250000 Yb\n0.250000 0.750000 0.840674 Yb\n0.250000 0.250000 0.659326 Yb\n0.750000 0.250000 0.159326 Yb\n0.750000 0.750000 0.340674 Yb\n0.279603 0.977888 0.868305 N\n0.279603 0.022112 0.631695 N\n0.220397 0.522112 0.868305 N\n0.220397 0.477888 0.631695 N\n0.720397 0.022112 0.131695 N\n0.720397 0.977888 0.368305 N\n0.779603 0.477888 0.131695 N\n0.779603 0.522112 0.368305 N\n0.449951 0.747762 0.988764 N\n0.449951 0.252238 0.511236 N\n0.050049 0.752238 0.988764 N\n0.050049 0.247762 0.511236 N\n0.550049 0.252238 0.011236 N\n0.550049 0.747762 0.488764 N\n0.949951 0.247762 0.011236 N\n0.949951 0.752238 0.488764 N\n0.966365 0.717845 0.777754 N\n0.966365 0.282155 0.722246 N\n0.533635 0.782155 0.777754 N\n0.533635 0.217845 0.722246 N\n0.033635 0.282155 0.222246 N\n0.033635 0.717845 0.277754 N\n0.466365 0.217845 0.222246 N\n0.466365 0.782155 0.277754 N\n0.751117 0.000873 0.618677 N\n0.751117 0.999127 0.881323 N\n0.748883 0.499127 0.618677 N\n0.748883 0.500873 0.881323 N\n0.248883 0.999127 0.381323 N\n0.248883 0.000873 0.118677 N\n0.251117 0.500873 0.381323 N\n0.251117 0.499127 0.118677 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Na",
"Yb",
"N"
],
"chemical_system": "N-Na-Yb",
"density": 3.2467182887059347,
"density_atomic": 0.04654239626904664,
"volume": 1031.3177628957353,
"volume_molar": 12.93904320093005,
"formula_full": "Na8 Yb8 N32",
"formula_reduced": "NaYbN4",
"formula_anonymous": "ABC4",
"energy": -198.42341397,
"energy_per_atom": -4.133821124375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.87141397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9978637,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.882000Z",
"spacegroup": 52
},
{
"id": "mp-23112",
"created_at": "2022-09-04T14:46:10.629557Z",
"structure_string": "As2 S6 Cl6 F12\n1.0\n7.829904 0.000000 0.000000\n-3.690552 -7.606688 0.000000\n-3.894110 0.057441 -9.587830\nAs S Cl F\n2 6 6 12\ndirect\n0.788554 0.745631 0.750571 As\n0.211446 0.254369 0.249429 As\n0.541445 0.221960 0.021335 S\n0.346897 0.843112 0.082130 S\n0.099066 0.325643 0.607389 S\n0.900934 0.674357 0.392611 S\n0.458555 0.778040 0.978665 S\n0.653103 0.156888 0.917870 S\n0.178934 0.717843 0.519090 Cl\n0.500625 0.843159 0.293439 Cl\n0.821066 0.282157 0.480910 Cl\n0.100122 0.343929 0.796789 Cl\n0.499375 0.156841 0.706561 Cl\n0.899878 0.656071 0.203211 Cl\n0.697419 0.866603 0.605320 F\n0.534821 0.609866 0.742672 F\n0.041181 0.881052 0.759606 F\n0.228159 0.400573 0.364087 F\n0.465179 0.390134 0.257328 F\n0.958819 0.118948 0.240394 F\n0.771841 0.599427 0.635913 F\n0.876709 0.622776 0.896315 F\n0.195416 0.108735 0.134830 F\n0.123291 0.377224 0.103685 F\n0.302581 0.133397 0.394680 F\n0.804584 0.891265 0.865170 F\n",
"nsites": 26,
"nelements": 4,
"elements": [
"As",
"S",
"Cl",
"F"
],
"chemical_system": "As-Cl-F-S",
"density": 2.2766737330504534,
"density_atomic": 0.045530349308774164,
"volume": 571.0476724805081,
"volume_molar": 13.22665178595384,
"formula_full": "As2 S6 Cl6 F12",
"formula_reduced": "AsS3(ClF2)3",
"formula_anonymous": "AB3C3D6",
"energy": -107.47899865,
"energy_per_atom": -4.133807640384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.25099865,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.752000Z",
"spacegroup": 2
},
{
"id": "mp-1070583",
"created_at": "2022-09-04T14:46:28.112556Z",
"structure_string": "Er1 Au4\n1.0\n-3.386057 3.386057 2.108429\n3.386057 -3.386057 2.108429\n3.386057 3.386057 -2.108429\nEr Au\n1 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.400347 0.199893 0.600241 Au\n0.599653 0.800107 0.399759 Au\n0.800107 0.400347 0.200454 Au\n0.199893 0.599653 0.799546 Au\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Er",
"Au"
],
"chemical_system": "Au-Er",
"density": 16.4021936132265,
"density_atomic": 0.05170856704757438,
"volume": 96.69577568064801,
"volume_molar": 11.646311440924942,
"formula_full": "Er1 Au4",
"formula_reduced": "ErAu4",
"formula_anonymous": "AB4",
"energy": -20.66896124,
"energy_per_atom": -4.133792248000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.66896124,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018074,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.145000Z",
"spacegroup": 87
},
{
"id": "mp-1209628",
"created_at": "2022-09-04T14:45:24.762106Z",
"structure_string": "Rb8 Ga8 Sn8 Se32\n1.0\n13.190650 0.000000 0.000000\n0.000000 7.712388 0.000000\n0.000000 1.863043 18.604539\nRb Ga Sn Se\n8 8 8 32\ndirect\n0.432865 0.769622 0.332975 Rb\n0.567135 0.230378 0.667025 Rb\n0.932865 0.230378 0.167025 Rb\n0.067135 0.769622 0.832975 Rb\n0.607089 0.248096 0.049191 Rb\n0.392911 0.751904 0.950809 Rb\n0.107089 0.751904 0.450809 Rb\n0.892911 0.248096 0.549191 Rb\n0.753695 0.985232 0.343459 Ga\n0.246305 0.014768 0.656541 Ga\n0.253695 0.014768 0.156541 Ga\n0.746305 0.985232 0.843459 Ga\n0.751603 0.473466 0.355363 Ga\n0.248397 0.526534 0.644637 Ga\n0.251603 0.526534 0.144637 Ga\n0.748397 0.473466 0.855363 Ga\n0.702952 0.741188 0.182646 Sn\n0.297048 0.258812 0.817354 Sn\n0.202952 0.258812 0.317354 Sn\n0.797048 0.741188 0.682646 Sn\n0.816308 0.721548 0.013931 Sn\n0.183692 0.278452 0.986069 Sn\n0.316308 0.278452 0.486069 Sn\n0.683692 0.721548 0.513931 Sn\n0.161930 0.964424 0.273558 Se\n0.838070 0.035576 0.726442 Se\n0.661930 0.035576 0.226442 Se\n0.338070 0.964424 0.773558 Se\n0.861010 0.728651 0.346848 Se\n0.138990 0.271349 0.653152 Se\n0.361010 0.271349 0.153152 Se\n0.638990 0.728651 0.846848 Se\n0.626879 0.750375 0.052434 Se\n0.373121 0.249625 0.947566 Se\n0.126879 0.249625 0.447566 Se\n0.873121 0.750375 0.552434 Se\n0.624387 0.483521 0.258388 Se\n0.375613 0.516479 0.741612 Se\n0.124387 0.516479 0.241612 Se\n0.875613 0.483521 0.758388 Se\n0.617073 0.982383 0.433510 Se\n0.382927 0.017617 0.566490 Se\n0.117073 0.017617 0.066490 Se\n0.882927 0.982383 0.933510 Se\n0.891245 0.715342 0.143165 Se\n0.108755 0.284658 0.856835 Se\n0.391245 0.284658 0.356835 Se\n0.608755 0.715342 0.643165 Se\n0.368065 0.771470 0.146298 Se\n0.631935 0.228530 0.853702 Se\n0.868065 0.228530 0.353702 Se\n0.131935 0.771470 0.646298 Se\n0.651142 0.425666 0.468531 Se\n0.348858 0.574334 0.531469 Se\n0.151142 0.574334 0.031469 Se\n0.848858 0.425666 0.968531 Se\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Rb",
"Ga",
"Sn",
"Se"
],
"chemical_system": "Ga-Rb-Se-Sn",
"density": 4.139294045385822,
"density_atomic": 0.029587893491293697,
"volume": 1892.6659992364148,
"volume_molar": 20.353394748335255,
"formula_full": "Rb8 Ga8 Sn8 Se32",
"formula_reduced": "RbGaSnSe4",
"formula_anonymous": "ABCD4",
"energy": -231.4881212,
"energy_per_atom": -4.13371645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.3841212,
"band_gap": 1.3781,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0096425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.528000Z",
"spacegroup": 14
},
{
"id": "mp-1103290",
"created_at": "2022-09-04T14:40:34.913801Z",
"structure_string": "Mg1 B2 H8\n1.0\n2.138512 -3.704011 0.000000\n2.138512 3.704011 0.000000\n0.000000 0.000000 5.365883\nMg B H\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.795633 B\n0.333333 0.666667 0.204367 B\n0.361254 0.180627 0.708765 H\n0.819373 0.638746 0.708765 H\n0.819373 0.180627 0.708765 H\n0.638746 0.819373 0.291235 H\n0.180627 0.361254 0.291235 H\n0.180627 0.819373 0.291235 H\n0.666667 0.333333 0.022965 H\n0.333333 0.666667 0.977035 H\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Mg",
"B",
"H"
],
"chemical_system": "B-H-Mg",
"density": 1.0546575205650923,
"density_atomic": 0.1294009698201369,
"volume": 85.00709086871326,
"volume_molar": 4.653860607359109,
"formula_full": "Mg1 B2 H8",
"formula_reduced": "Mg(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -45.4705947,
"energy_per_atom": -4.133690427272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.03859469999999,
"band_gap": 5.7238,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.95e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.585000Z",
"spacegroup": 164
},
{
"id": "mp-1013550",
"created_at": "2022-09-04T14:46:56.578077Z",
"structure_string": "Ca3 Sb1 P1\n1.0\n5.390000 0.000000 0.000000\n0.000000 5.390000 0.000000\n0.000000 0.000000 5.390000\nCa Sb P\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Sb",
"P"
],
"chemical_system": "Ca-P-Sb",
"density": 2.8946373460334924,
"density_atomic": 0.031930352187505964,
"volume": 156.59081899999998,
"volume_molar": 18.860239074833647,
"formula_full": "Ca3 Sb1 P1",
"formula_reduced": "Ca3SbP",
"formula_anonymous": "ABC3",
"energy": -20.66812761,
"energy_per_atom": -4.133625522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.47612761,
"band_gap": 0.6583000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.560000Z",
"spacegroup": 221
},
{
"id": "mp-1221929",
"created_at": "2022-09-04T14:45:55.223051Z",
"structure_string": "Mg1 Zn1 S2\n1.0\n3.941292 0.000000 0.000000\n0.000000 3.941292 0.000000\n0.000000 0.000000 5.568067\nMg Zn S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.238296 S\n0.500000 0.000000 0.761704 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"S"
],
"chemical_system": "Mg-S-Zn",
"density": 2.953574872480071,
"density_atomic": 0.046246440897066615,
"volume": 86.4931424431781,
"volume_molar": 13.02184696418872,
"formula_full": "Mg1 Zn1 S2",
"formula_reduced": "MgZnS2",
"formula_anonymous": "ABC2",
"energy": -16.53441787,
"energy_per_atom": -4.1336044675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.52841787,
"band_gap": 2.5474,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.134000Z",
"spacegroup": 115
}
]
}