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=formation_energy&page=85",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=83",
"results": [
{
"id": "mp-1247567",
"created_at": "2022-09-04T14:43:56.439713Z",
"structure_string": "Cr2 Cu4 N6\n1.0\n5.214379 -0.062751 0.000000\n-2.706837 4.635051 0.000000\n0.000000 0.000000 5.373551\nCr Cu N\n2 4 6\ndirect\n0.000000 0.842135 0.943604 Cr\n0.000000 0.157865 0.443604 Cr\n0.307961 0.829797 0.494977 Cu\n0.692039 0.521837 0.494977 Cu\n0.692039 0.170203 0.994977 Cu\n0.307961 0.478163 0.994977 Cu\n0.315395 0.829223 0.862019 N\n0.684605 0.513827 0.862019 N\n0.684605 0.170777 0.362019 N\n0.315395 0.486173 0.362019 N\n0.000000 0.855515 0.286786 N\n0.000000 0.144485 0.786786 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cr",
"Cu",
"N"
],
"chemical_system": "Cr-Cu-N",
"density": 5.694143534169649,
"density_atomic": 0.09305200046564635,
"volume": 128.960150667908,
"volume_molar": 6.471801497941251,
"formula_full": "Cr2 Cu4 N6",
"formula_reduced": "CrCu2N3",
"formula_anonymous": "AB2C3",
"energy": -85.72549642999999,
"energy_per_atom": -7.143791369166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.55949643,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0309534,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.067000Z",
"spacegroup": 36
},
{
"id": "mp-1226267",
"created_at": "2022-09-04T14:43:56.440385Z",
"structure_string": "Cr2 Se1 S1\n1.0\n1.829309 -3.168457 0.000000\n1.829309 3.168457 0.000000\n0.000000 0.000000 6.052080\nCr Se S\n2 1 1\ndirect\n0.000000 0.000000 0.240713 Cr\n0.000000 0.000000 0.759287 Cr\n0.333333 0.666667 0.500000 Se\n0.666667 0.333333 0.000000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cr",
"Se",
"S"
],
"chemical_system": "Cr-S-Se",
"density": 5.089237927522748,
"density_atomic": 0.0570151730582744,
"volume": 70.15676328670715,
"volume_molar": 10.562347594463768,
"formula_full": "Cr2 Se1 S1",
"formula_reduced": "Cr2SeS",
"formula_anonymous": "ABC2",
"energy": -29.3224163,
"energy_per_atom": -7.330604075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.3474163,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.5264597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.335000Z",
"spacegroup": 187
},
{
"id": "mp-1283607",
"created_at": "2022-09-04T14:43:56.449895Z",
"structure_string": "Li4 Co2 Cu2 O8\n1.0\n-1.555318 2.486719 2.932994\n-2.048149 -4.664913 5.802275\n5.111369 -0.236587 -0.022082\nLi Co Cu O\n4 2 2 8\ndirect\n0.747262 0.875234 0.369682 Li\n0.748076 0.376712 0.872809 Li\n0.502817 0.747852 0.753574 Li\n0.496321 0.252625 0.245155 Li\n0.997466 0.501093 0.496058 Co\n0.001037 0.000056 0.002045 Co\n0.253082 0.126779 0.633069 Cu\n0.249362 0.622006 0.120762 Cu\n0.024540 0.248320 0.297442 O\n0.019917 0.729861 0.769815 O\n0.479846 0.008902 0.968707 O\n0.475418 0.513236 0.464134 O\n0.225437 0.887919 0.338680 O\n0.241949 0.378825 0.862621 O\n0.762909 0.617905 0.143730 O\n0.774563 0.112676 0.661716 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-Li-O",
"density": 4.663041484806505,
"density_atomic": 0.11212481968032811,
"volume": 142.69811131573343,
"volume_molar": 5.370925703309347,
"formula_full": "Li4 Co2 Cu2 O8",
"formula_reduced": "Li2CoCuO4",
"formula_anonymous": "ABC2D4",
"energy": -93.86924597,
"energy_per_atom": -5.866827873125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.09724597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0277889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.253000Z",
"spacegroup": 8
},
{
"id": "mp-1184339",
"created_at": "2022-09-04T14:43:56.451752Z",
"structure_string": "Eu2 Zn1 Rh1\n1.0\n0.000000 3.610339 3.610339\n3.610339 0.000000 3.610339\n3.610339 3.610339 0.000000\nEu Zn Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Eu",
"Zn",
"Rh"
],
"chemical_system": "Eu-Rh-Zn",
"density": 8.331826597775793,
"density_atomic": 0.042499717900915134,
"volume": 94.11827178066679,
"volume_molar": 14.169837018777782,
"formula_full": "Eu2 Zn1 Rh1",
"formula_reduced": "Eu2ZnRh",
"formula_anonymous": "ABC2",
"energy": -30.45140328,
"energy_per_atom": -7.61285082,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.45140328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.1319807,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.463000Z",
"spacegroup": 225
},
{
"id": "mp-1037359",
"created_at": "2022-09-04T14:43:56.402133Z",
"structure_string": "Mg30 Zn1 Sn1 O32\n1.0\n8.598420 0.000000 0.000000\n0.000000 8.598420 0.000000\n0.000000 0.000000 8.576041\nMg Zn Sn O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254921 0.000000 0.245476 Mg\n0.254921 0.000000 0.754524 Mg\n0.745079 0.000000 0.245476 Mg\n0.745079 0.000000 0.754524 Mg\n0.250175 0.500000 0.249586 Mg\n0.250175 0.500000 0.750414 Mg\n0.749825 0.500000 0.249586 Mg\n0.749825 0.500000 0.750414 Mg\n0.000000 0.254921 0.245476 Mg\n0.000000 0.254921 0.754524 Mg\n0.500000 0.250175 0.249586 Mg\n0.500000 0.250175 0.750414 Mg\n0.000000 0.745079 0.245476 Mg\n0.000000 0.745079 0.754524 Mg\n0.500000 0.749825 0.249586 Mg\n0.500000 0.749825 0.750414 Mg\n0.250050 0.250050 0.000000 Mg\n0.254236 0.254236 0.500000 Mg\n0.749950 0.250050 0.000000 Mg\n0.745764 0.254236 0.500000 Mg\n0.250050 0.749950 0.000000 Mg\n0.254236 0.745764 0.500000 Mg\n0.749950 0.749950 0.000000 Mg\n0.745764 0.745764 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.258506 0.000000 O\n0.000000 0.269803 0.500000 O\n0.500000 0.251212 0.000000 O\n0.500000 0.253204 0.500000 O\n0.000000 0.741494 0.000000 O\n0.000000 0.730197 0.500000 O\n0.500000 0.748788 0.000000 O\n0.500000 0.746796 0.500000 O\n0.249238 0.249238 0.250350 O\n0.249238 0.249238 0.749650 O\n0.750762 0.249238 0.250350 O\n0.750762 0.249238 0.749650 O\n0.249238 0.750762 0.250350 O\n0.249238 0.750762 0.749650 O\n0.750762 0.750762 0.250350 O\n0.750762 0.750762 0.749650 O\n0.000000 0.000000 0.231030 O\n0.000000 0.000000 0.768970 O\n0.500000 0.000000 0.247575 O\n0.500000 0.000000 0.752425 O\n0.000000 0.500000 0.247575 O\n0.000000 0.500000 0.752425 O\n0.500000 0.500000 0.249540 O\n0.500000 0.500000 0.750460 O\n0.258506 0.000000 0.000000 O\n0.269803 0.000000 0.500000 O\n0.741494 0.000000 0.000000 O\n0.730197 0.000000 0.500000 O\n0.251212 0.500000 0.000000 O\n0.253204 0.500000 0.500000 O\n0.748788 0.500000 0.000000 O\n0.746796 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn-Zn",
"density": 3.7326384698102637,
"density_atomic": 0.1009382603573083,
"volume": 634.0509512790129,
"volume_molar": 5.966162621272059,
"formula_full": "Mg30 Zn1 Sn1 O32",
"formula_reduced": "Mg30ZnSnO32",
"formula_anonymous": "ABC30D32",
"energy": -398.26079366,
"energy_per_atom": -6.2228249009375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.27679366,
"band_gap": 2.092199999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.119000Z",
"spacegroup": 123
},
{
"id": "mp-1645043",
"created_at": "2022-09-04T14:43:56.421143Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-4.314466 -5.059181 1.431163\n4.871167 -0.137354 7.157753\n-5.414586 5.321571 1.422684\nLi Mn Co O\n14 8 2 24\ndirect\n0.666628 0.833328 0.166675 Li\n0.166619 0.833311 0.666670 Li\n0.589410 0.910985 0.842089 Li\n0.087278 0.910924 0.342200 Li\n0.246108 0.755781 0.991120 Li\n0.743900 0.755691 0.491216 Li\n0.905917 0.081849 0.667546 Li\n0.407554 0.082733 0.166788 Li\n0.427508 0.584858 0.665772 Li\n0.925881 0.583961 0.166543 Li\n0.067568 0.419014 0.837532 Li\n0.578772 0.417168 0.332787 Li\n0.265839 0.247719 0.495833 Li\n0.754541 0.249506 0.000544 Li\n0.828732 0.164002 0.332464 Mn\n0.336992 0.162277 0.830616 Mn\n0.504511 0.502613 0.000900 Mn\n0.996375 0.504359 0.502705 Mn\n0.000890 0.999273 0.001164 Mn\n0.500740 0.000072 0.500633 Mn\n0.832588 0.666576 0.832707 Mn\n0.332454 0.667443 0.332152 Mn\n0.666674 0.333337 0.666672 Co\n0.166674 0.333359 0.166676 Co\n0.372716 0.871071 0.269292 O\n0.874085 0.871948 0.769864 O\n0.459249 0.794698 0.563441 O\n0.960639 0.795601 0.064010 O\n0.239428 0.043495 0.586763 O\n0.741587 0.042940 0.084313 O\n0.093892 0.623129 0.746566 O\n0.591719 0.623676 0.249027 O\n0.564553 0.696605 0.912913 O\n0.064724 0.696919 0.410963 O\n0.268567 0.969725 0.922356 O\n0.768749 0.970032 0.420448 O\n0.207081 0.538039 0.098486 O\n0.706068 0.539467 0.601283 O\n0.126242 0.128680 0.234831 O\n0.627272 0.127207 0.732044 O\n0.403733 0.368511 0.753837 O\n0.877863 0.371521 0.265460 O\n0.929602 0.298137 0.579518 O\n0.455439 0.295066 0.067896 O\n0.044620 0.207933 0.935935 O\n0.539287 0.203294 0.432848 O\n0.288724 0.458815 0.397414 O\n0.794014 0.463354 0.900494 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9886801775231846,
"density_atomic": 0.11102024001806324,
"volume": 432.3535959946609,
"volume_molar": 5.424362944108375,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -332.37548851,
"energy_per_atom": -6.924489343958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.26748851,
"band_gap": 0.6177000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.371000Z",
"spacegroup": 2
},
{
"id": "mp-699636",
"created_at": "2022-09-04T14:43:56.422473Z",
"structure_string": "K2 Tb4 Cu2 Mo8 O32\n1.0\n6.373963 2.658454 0.000000\n-6.373963 2.658454 0.000000\n0.000000 1.063481 19.714073\nK Tb Cu Mo O\n2 4 2 8 32\ndirect\n0.971332 0.028668 0.750000 K\n0.028668 0.971332 0.250000 K\n0.145876 0.851413 0.467726 Tb\n0.851413 0.145876 0.967726 Tb\n0.854124 0.148587 0.532274 Tb\n0.148587 0.854124 0.032274 Tb\n0.308964 0.691036 0.250000 Cu\n0.691036 0.308964 0.750000 Cu\n0.732935 0.250814 0.147033 Mo\n0.547963 0.425375 0.591250 Mo\n0.267065 0.749186 0.852967 Mo\n0.452037 0.574625 0.408750 Mo\n0.425375 0.547963 0.091250 Mo\n0.749186 0.267065 0.352967 Mo\n0.250814 0.732935 0.647033 Mo\n0.574625 0.452037 0.908750 Mo\n0.934824 0.529708 0.286875 O\n0.324476 0.228787 0.100908 O\n0.470292 0.065176 0.213125 O\n0.266680 0.987080 0.672613 O\n0.492138 0.829965 0.457620 O\n0.255358 0.216488 0.963017 O\n0.987080 0.266680 0.172613 O\n0.062005 0.585238 0.566606 O\n0.902776 0.602110 0.131702 O\n0.937995 0.414762 0.433394 O\n0.675524 0.771213 0.899092 O\n0.585238 0.062005 0.066606 O\n0.097224 0.397890 0.868298 O\n0.697584 0.516350 0.671662 O\n0.216488 0.255358 0.463017 O\n0.065176 0.470292 0.713125 O\n0.228787 0.324476 0.600908 O\n0.733320 0.012920 0.327387 O\n0.507862 0.170035 0.542380 O\n0.012920 0.733320 0.827387 O\n0.516350 0.697584 0.171662 O\n0.529708 0.934824 0.786875 O\n0.483650 0.302416 0.828338 O\n0.302416 0.483650 0.328338 O\n0.397890 0.097224 0.368298 O\n0.744642 0.783512 0.036983 O\n0.602110 0.902776 0.631702 O\n0.829965 0.492138 0.957620 O\n0.783512 0.744642 0.536983 O\n0.414762 0.937995 0.933394 O\n0.771213 0.675524 0.399092 O\n0.170035 0.507862 0.042380 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"K",
"Tb",
"Cu",
"Mo",
"O"
],
"chemical_system": "Cu-K-Mo-O-Tb",
"density": 5.270361996102901,
"density_atomic": 0.0718449411224711,
"volume": 668.1054956698536,
"volume_molar": 8.382136119694643,
"formula_full": "K2 Tb4 Cu2 Mo8 O32",
"formula_reduced": "KTb2Cu(MoO4)4",
"formula_anonymous": "ABC2D4E16",
"energy": -388.9640028600001,
"energy_per_atom": -8.103416726250002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.36400286,
"band_gap": 0.6042999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008284,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.174000Z",
"spacegroup": 15
},
{
"id": "mp-1030755",
"created_at": "2022-09-04T14:43:56.423740Z",
"structure_string": "Na1 Mg6 B1 O8\n1.0\n8.400224 0.000000 0.000000\n0.000000 4.279230 0.000000\n0.000000 0.000000 4.279230\nNa Mg B O\n1 6 1 8\ndirect\n0.000000 -0.000000 -0.000000 Na\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.229722 0.000000 0.500000 Mg\n0.770278 -0.000000 0.500000 Mg\n0.229722 0.500000 0.000000 Mg\n0.770278 0.500000 -0.000000 Mg\n0.000000 0.500000 0.500000 B\n0.265181 0.000000 0.000000 O\n0.734819 -0.000000 -0.000000 O\n0.181001 0.500000 0.500000 O\n0.818999 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-Na-O",
"density": 3.320855406260879,
"density_atomic": 0.10401545099110097,
"volume": 153.823300745664,
"volume_molar": 5.789659807863759,
"formula_full": "Na1 Mg6 B1 O8",
"formula_reduced": "NaMg6BO8",
"formula_anonymous": "ABC6D8",
"energy": -97.57971174,
"energy_per_atom": -6.09873198375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.08371174,
"band_gap": 1.6861999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.420000Z",
"spacegroup": 123
},
{
"id": "mp-1094057",
"created_at": "2022-09-04T14:43:56.431681Z",
"structure_string": "Si3\n1.0\n6.914641 -1.343114 0.000000\n6.914641 1.343114 0.000000\n6.653752 0.000000 2.311667\nSi\n3\ndirect\n0.000000 0.000000 0.000000 Si\n0.222404 0.222404 0.222404 Si\n0.777596 0.777596 0.777596 Si\n",
"nsites": 3,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 3.258477527325782,
"density_atomic": 0.06986883032039273,
"volume": 42.93760159205621,
"volume_molar": 8.619209356138755,
"formula_full": "Si3",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -14.7227049,
"energy_per_atom": -4.9075683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.7227049,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.275000Z",
"spacegroup": 166
},
{
"id": "mp-1522177",
"created_at": "2022-09-04T14:43:56.436211Z",
"structure_string": "Ba1 Eu1 V1 Sn1 O6\n1.0\n-0.000000 -4.063635 -4.063635\n4.063635 0.000000 -4.063635\n4.063635 -4.063635 -0.000000\nBa Eu V Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 V\n-0.000000 -0.000000 -0.000000 Sn\n0.744863 0.255137 0.255137 O\n0.255137 0.744863 0.744863 O\n0.744863 0.255137 0.744863 O\n0.255137 0.744863 0.255137 O\n0.744863 0.744863 0.255137 O\n0.255137 0.255137 0.744863 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"V",
"Sn",
"O"
],
"chemical_system": "Ba-Eu-O-Sn-V",
"density": 6.8662592019986395,
"density_atomic": 0.07451194973603513,
"volume": 134.20666128622113,
"volume_molar": 8.082114051952662,
"formula_full": "Ba1 Eu1 V1 Sn1 O6",
"formula_reduced": "BaEuVSnO6",
"formula_anonymous": "ABCDE6",
"energy": -81.58396667000002,
"energy_per_atom": -8.158396667000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.76196667,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4882212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.758000Z",
"spacegroup": 216
},
{
"id": "mp-1446023",
"created_at": "2022-09-04T14:43:56.455309Z",
"structure_string": "Zn1 Fe4 S8\n1.0\n6.499393 -3.289841 0.000000\n6.499393 3.289841 0.000000\n4.834153 0.000000 5.449416\nZn Fe S\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.271637 0.757334 0.757334 S\n0.242666 0.242666 0.728363 S\n0.728363 0.242666 0.242666 S\n0.242666 0.728363 0.242666 S\n0.263467 0.263467 0.263467 S\n0.736533 0.736533 0.736533 S\n0.757334 0.271637 0.757334 S\n0.757334 0.757334 0.271637 S\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"S"
],
"chemical_system": "Fe-S-Zn",
"density": 3.885653746740275,
"density_atomic": 0.05578477516463365,
"volume": 233.038494134538,
"volume_molar": 10.795312416743249,
"formula_full": "Zn1 Fe4 S8",
"formula_reduced": "Zn(FeS2)4",
"formula_anonymous": "AB4C8",
"energy": -76.49402162,
"energy_per_atom": -5.884155509230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.47002162,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.5032358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.953000Z",
"spacegroup": 166
},
{
"id": "mp-1227701",
"created_at": "2022-09-04T14:43:56.462455Z",
"structure_string": "Ba1 Sr1 Ca1 W1 O6\n1.0\n2.979674 5.127691 0.000000\n-2.979674 5.127691 0.000000\n0.000000 3.438129 4.900562\nBa Sr Ca W O\n1 1 1 1 6\ndirect\n0.750569 0.750569 0.246107 Ba\n0.247912 0.247912 0.768091 Sr\n0.000897 0.000897 0.500054 Ca\n0.500258 0.500258 0.999191 W\n0.298278 0.780144 0.177195 O\n0.236488 0.682603 0.803646 O\n0.682603 0.236488 0.803646 O\n0.780144 0.298278 0.177195 O\n0.274620 0.274620 0.311455 O\n0.728231 0.728231 0.713418 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ca",
"W",
"O"
],
"chemical_system": "Ba-Ca-O-Sr-W",
"density": 6.041832180146521,
"density_atomic": 0.06677801703279737,
"volume": 149.7498794414425,
"volume_molar": 9.018148527893969,
"formula_full": "Ba1 Sr1 Ca1 W1 O6",
"formula_reduced": "BaSrCaWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.53069081,
"energy_per_atom": -7.853069080999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.97069081,
"band_gap": 3.405,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.37e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.527000Z",
"spacegroup": 8
}
]
}