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_per_atom&page=12146",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12144",
"results": [
{
"id": "mp-1066781",
"created_at": "2022-09-04T14:47:28.809328Z",
"structure_string": "Br2 Cl2\n1.0\n2.515069 -4.025536 0.000000\n2.515069 4.025536 0.000000\n0.000000 0.000000 7.821123\nBr Cl\n2 2\ndirect\n0.006143 0.006143 0.373476 Br\n0.993857 0.993857 0.873476 Br\n0.717494 0.717494 0.626524 Cl\n0.282506 0.282506 0.126524 Cl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Br",
"Cl"
],
"chemical_system": "Br-Cl",
"density": 2.419080471638261,
"density_atomic": 0.025257319651182334,
"volume": 158.36993217183098,
"volume_molar": 23.843150592260468,
"formula_full": "Br2 Cl2",
"formula_reduced": "BrCl",
"formula_anonymous": "AB",
"energy": -8.40922469,
"energy_per_atom": -2.1023061725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.18122469,
"band_gap": 1.832,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050416,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.925000Z",
"spacegroup": 36
},
{
"id": "mp-1186028",
"created_at": "2022-09-04T14:47:28.851968Z",
"structure_string": "Na3 Ga1\n1.0\n4.831935 0.000000 0.000000\n0.000000 4.831935 0.000000\n0.000000 0.000000 4.831935\nNa Ga\n3 1\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Ga"
],
"chemical_system": "Ga-Na",
"density": 2.04144752990081,
"density_atomic": 0.03545657167273651,
"volume": 112.81406552556531,
"volume_molar": 16.984554557570444,
"formula_full": "Na3 Ga1",
"formula_reduced": "Na3Ga",
"formula_anonymous": "AB3",
"energy": -6.85240566,
"energy_per_atom": -1.713101415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.85240566,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0383189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.401000Z",
"spacegroup": 221
},
{
"id": "mp-556747",
"created_at": "2022-09-04T14:47:28.853317Z",
"structure_string": "Ag12 S4 N4 O12\n1.0\n8.047341 0.000000 0.000000\n0.000000 8.047341 0.000000\n0.000000 0.000000 8.047341\nAg S N O\n12 4 4 12\ndirect\n0.315672 0.980520 0.358120 Ag\n0.480520 0.141880 0.684328 Ag\n0.019480 0.858120 0.184328 Ag\n0.815672 0.519480 0.641880 Ag\n0.358120 0.315672 0.980520 Ag\n0.519480 0.641880 0.815672 Ag\n0.684328 0.480520 0.141880 Ag\n0.141880 0.684328 0.480520 Ag\n0.641880 0.815672 0.519480 Ag\n0.980520 0.358120 0.315672 Ag\n0.858120 0.184328 0.019480 Ag\n0.184328 0.019480 0.858120 Ag\n0.856830 0.643170 0.356830 S\n0.143170 0.143170 0.143170 S\n0.643170 0.356830 0.856830 S\n0.356830 0.856830 0.643170 S\n0.079273 0.579273 0.920727 N\n0.920727 0.079273 0.579273 N\n0.420727 0.420727 0.420727 N\n0.579273 0.920727 0.079273 N\n0.691110 0.921319 0.967788 O\n0.467788 0.808890 0.078681 O\n0.078681 0.467788 0.808890 O\n0.921319 0.967788 0.691110 O\n0.032212 0.191110 0.578681 O\n0.967788 0.691110 0.921319 O\n0.308890 0.421319 0.532212 O\n0.578681 0.032212 0.191110 O\n0.191110 0.578681 0.032212 O\n0.808890 0.078681 0.467788 O\n0.532212 0.308890 0.421319 O\n0.421319 0.532212 0.308890 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ag",
"S",
"N",
"O"
],
"chemical_system": "Ag-N-O-S",
"density": 5.323409022346466,
"density_atomic": 0.06140344879412667,
"volume": 521.1433661859861,
"volume_molar": 9.807495960350726,
"formula_full": "Ag12 S4 N4 O12",
"formula_reduced": "Ag3SNO3",
"formula_anonymous": "ABC3D3",
"energy": -160.07445351,
"energy_per_atom": -5.0023266721875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.81845351,
"band_gap": 1.0703,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024591,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.598000Z",
"spacegroup": 198
},
{
"id": "mp-1105822",
"created_at": "2022-09-04T14:47:28.858169Z",
"structure_string": "Pr4 Cr4 O12\n1.0\n5.510799 0.000000 0.000000\n0.000000 5.632967 0.000000\n0.000000 0.000000 7.839413\nPr Cr O\n4 4 12\ndirect\n0.511793 0.548373 0.250000 Pr\n0.988207 0.048373 0.250000 Pr\n0.488207 0.451627 0.750000 Pr\n0.011793 0.951627 0.750000 Pr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.413682 0.977096 0.250000 O\n0.086318 0.477096 0.250000 O\n0.586318 0.022904 0.750000 O\n0.913682 0.522904 0.750000 O\n0.791733 0.790801 0.046234 O\n0.708267 0.290801 0.453766 O\n0.208267 0.209199 0.546234 O\n0.291733 0.709199 0.953766 O\n0.208267 0.209199 0.953766 O\n0.291733 0.709199 0.546234 O\n0.791733 0.790801 0.453766 O\n0.708267 0.290801 0.046234 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pr",
"Cr",
"O"
],
"chemical_system": "Cr-O-Pr",
"density": 6.5752774278507,
"density_atomic": 0.08218539995266044,
"volume": 243.35222571795217,
"volume_molar": 7.327506787664,
"formula_full": "Pr4 Cr4 O12",
"formula_reduced": "PrCrO3",
"formula_anonymous": "ABC3",
"energy": -179.60273219,
"energy_per_atom": -8.9801366095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.36273218999995,
"band_gap": 2.0419,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0008642,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.536000Z",
"spacegroup": 62
},
{
"id": "mp-1247674",
"created_at": "2022-09-04T14:47:28.979873Z",
"structure_string": "Ca8 Mn8 O23\n1.0\n7.617236 0.000000 0.000000\n0.000000 7.617236 0.000000\n0.000000 0.000000 7.673206\nCa Mn O\n8 8 23\ndirect\n0.255687 0.255687 0.250000 Ca\n0.264563 0.264563 0.750000 Ca\n0.255687 0.744313 0.250000 Ca\n0.264563 0.735437 0.750000 Ca\n0.744313 0.255687 0.250000 Ca\n0.735437 0.264563 0.750000 Ca\n0.744313 0.744313 0.250000 Ca\n0.735437 0.735437 0.750000 Ca\n0.000000 0.000000 0.991706 Mn\n0.000000 0.000000 0.508294 Mn\n0.000000 0.500000 0.003683 Mn\n0.000000 0.500000 0.496317 Mn\n0.500000 0.000000 0.003683 Mn\n0.500000 0.000000 0.496317 Mn\n0.500000 0.500000 0.001348 Mn\n0.500000 0.500000 0.498652 Mn\n0.000000 0.000000 0.750000 O\n0.000000 0.500000 0.250000 O\n0.000000 0.500000 0.750000 O\n0.500000 0.000000 0.250000 O\n0.500000 0.000000 0.750000 O\n0.500000 0.500000 0.250000 O\n0.500000 0.500000 0.750000 O\n0.245751 0.000000 0.031786 O\n0.245751 0.000000 0.468214 O\n0.250114 0.500000 0.991434 O\n0.250114 0.500000 0.508566 O\n0.754249 0.000000 0.031786 O\n0.754249 0.000000 0.468214 O\n0.749886 0.500000 0.991434 O\n0.749886 0.500000 0.508566 O\n0.000000 0.245751 0.031786 O\n0.000000 0.245751 0.468214 O\n0.000000 0.754249 0.031786 O\n0.000000 0.754249 0.468214 O\n0.500000 0.250114 0.991434 O\n0.500000 0.250114 0.508566 O\n0.500000 0.749886 0.991434 O\n0.500000 0.749886 0.508566 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.207562944556542,
"density_atomic": 0.08759774507121022,
"volume": 445.21693986866904,
"volume_molar": 6.874766873398926,
"formula_full": "Ca8 Mn8 O23",
"formula_reduced": "Ca8Mn8O23",
"formula_anonymous": "A8B8C23",
"energy": -299.07258597,
"energy_per_atom": -7.668527845384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.92758597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9999968,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.362000Z",
"spacegroup": 123
},
{
"id": "mp-685124",
"created_at": "2022-09-04T14:47:28.738092Z",
"structure_string": "Ni19 Se20\n1.0\n7.415928 0.000000 0.000000\n3.661460 8.255433 0.000000\n1.801540 4.015268 10.068823\nNi Se\n19 20\ndirect\n0.000000 0.500000 0.000000 Ni\n0.405452 0.086626 0.205775 Ni\n0.500000 0.500000 0.000000 Ni\n0.791372 0.704018 0.398732 Ni\n0.902907 0.605043 0.197616 Ni\n0.907940 0.091164 0.189625 Ni\n0.208628 0.295982 0.601268 Ni\n0.297276 0.201826 0.397966 Ni\n0.303827 0.703991 0.400559 Ni\n0.393241 0.603706 0.197647 Ni\n0.594548 0.913374 0.794225 Ni\n0.702724 0.798174 0.602034 Ni\n0.805441 0.195852 0.396161 Ni\n0.696173 0.296009 0.599441 Ni\n0.097093 0.394957 0.802384 Ni\n0.194559 0.804148 0.603839 Ni\n0.092060 0.908836 0.810375 Ni\n0.500000 0.000000 0.000000 Ni\n0.606759 0.396294 0.802353 Ni\n0.647732 0.688284 0.033614 Se\n0.053297 0.279494 0.230436 Se\n0.252826 0.913313 0.169593 Se\n0.152463 0.679678 0.030686 Se\n0.446918 0.883100 0.440926 Se\n0.651529 0.513933 0.365838 Se\n0.552741 0.279685 0.229958 Se\n0.849421 0.485201 0.633324 Se\n0.750059 0.914464 0.169523 Se\n0.047657 0.117505 0.568892 Se\n0.150579 0.514799 0.366676 Se\n0.952343 0.882495 0.431108 Se\n0.249941 0.085536 0.830477 Se\n0.447259 0.720315 0.770042 Se\n0.348471 0.486067 0.634162 Se\n0.553082 0.116900 0.559074 Se\n0.847537 0.320322 0.969314 Se\n0.747174 0.086687 0.830407 Se\n0.946703 0.720506 0.769564 Se\n0.352268 0.311716 0.966386 Se\n",
"nsites": 39,
"nelements": 2,
"elements": [
"Ni",
"Se"
],
"chemical_system": "Ni-Se",
"density": 7.258100961043258,
"density_atomic": 0.06326748034438687,
"volume": 616.4304282027584,
"volume_molar": 9.518540531754065,
"formula_full": "Ni19 Se20",
"formula_reduced": "Ni19Se20",
"formula_anonymous": "A19B20",
"energy": -198.95862176,
"energy_per_atom": -5.101503122051282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.51862176,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.62e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.541000Z",
"spacegroup": 2
},
{
"id": "mp-1039784",
"created_at": "2022-09-04T14:47:28.738715Z",
"structure_string": "Hf1 Mg30 Si1 O32\n1.0\n8.617609 0.000000 0.000000\n0.000000 8.617609 0.000000\n0.000000 0.000000 8.642077\nHf Mg Si O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Hf\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245680 0.245680 0.000000 Mg\n0.245680 0.754320 0.000000 Mg\n0.754320 0.245680 0.000000 Mg\n0.754320 0.754320 0.000000 Mg\n0.249481 0.249481 0.500000 Mg\n0.249481 0.750519 0.500000 Mg\n0.750519 0.249481 0.500000 Mg\n0.750519 0.750519 0.500000 Mg\n0.000000 0.250716 0.252113 Mg\n0.000000 0.749284 0.252113 Mg\n0.500000 0.246476 0.254807 Mg\n0.500000 0.753524 0.254807 Mg\n0.000000 0.250716 0.747887 Mg\n0.000000 0.749284 0.747887 Mg\n0.500000 0.246476 0.745193 Mg\n0.500000 0.753524 0.745193 Mg\n0.250716 0.000000 0.252113 Mg\n0.246476 0.500000 0.254807 Mg\n0.749284 0.000000 0.252113 Mg\n0.753524 0.500000 0.254807 Mg\n0.250716 0.000000 0.747887 Mg\n0.246476 0.500000 0.745193 Mg\n0.749284 0.000000 0.747887 Mg\n0.753524 0.500000 0.745193 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.259837 O\n0.000000 0.500000 0.250454 O\n0.500000 0.000000 0.250454 O\n0.500000 0.500000 0.257156 O\n0.000000 0.000000 0.740163 O\n0.000000 0.500000 0.749546 O\n0.500000 0.000000 0.749546 O\n0.500000 0.500000 0.742844 O\n0.249828 0.249828 0.248382 O\n0.249828 0.750172 0.248382 O\n0.750172 0.249828 0.248382 O\n0.750172 0.750172 0.248382 O\n0.249828 0.249828 0.751618 O\n0.249828 0.750172 0.751618 O\n0.750172 0.249828 0.751618 O\n0.750172 0.750172 0.751618 O\n0.000000 0.260967 0.000000 O\n0.000000 0.739033 0.000000 O\n0.500000 0.248993 0.000000 O\n0.500000 0.751007 0.000000 O\n0.000000 0.250993 0.500000 O\n0.000000 0.749007 0.500000 O\n0.500000 0.249256 0.500000 O\n0.500000 0.750744 0.500000 O\n0.260967 0.000000 0.000000 O\n0.248993 0.500000 0.000000 O\n0.739033 0.000000 0.000000 O\n0.751007 0.500000 0.000000 O\n0.250993 0.000000 0.500000 O\n0.249256 0.500000 0.500000 O\n0.749007 0.000000 0.500000 O\n0.750744 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Si",
"O"
],
"chemical_system": "Hf-Mg-O-Si",
"density": 3.745741991764352,
"density_atomic": 0.09972137816226637,
"volume": 641.7881619712412,
"volume_molar": 6.038966639832021,
"formula_full": "Hf1 Mg30 Si1 O32",
"formula_reduced": "HfMg30SiO32",
"formula_anonymous": "ABC30D32",
"energy": -407.61594576,
"energy_per_atom": -6.3689991525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.63194576,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1377983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.952000Z",
"spacegroup": 123
},
{
"id": "mp-8640",
"created_at": "2022-09-04T14:47:28.745801Z",
"structure_string": "Hf1\n1.0\n0.000000 2.240735 2.240735\n2.240735 0.000000 2.240735\n2.240735 2.240735 0.000000\nHf\n1\ndirect\n0.000000 0.000000 0.000000 Hf\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Hf"
],
"chemical_system": "Hf",
"density": 13.172296499762645,
"density_atomic": 0.044442503042993506,
"volume": 22.500982877418128,
"volume_molar": 13.55040861261618,
"formula_full": "Hf1",
"formula_reduced": "Hf",
"formula_anonymous": "A",
"energy": -9.88478064,
"energy_per_atom": -9.88478064,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.88478064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.047000Z",
"spacegroup": 225
},
{
"id": "mp-752736",
"created_at": "2022-09-04T14:47:28.756306Z",
"structure_string": "Ca12 Mn4 O16\n1.0\n-4.752133 2.371596 -2.371596\n0.000000 -4.767563 -4.767563\n-4.752133 -9.498569 4.731006\nCa Mn O\n12 4 16\ndirect\n0.250000 0.625000 0.750000 Ca\n0.750000 0.375000 0.250000 Ca\n0.250000 0.125000 0.750000 Ca\n0.750000 0.875000 0.250000 Ca\n0.750000 0.375000 0.750000 Ca\n0.250000 0.125000 0.250000 Ca\n0.750000 0.875000 0.750000 Ca\n0.250000 0.625000 0.250000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.250000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.750000 0.000000 Ca\n0.000000 0.500000 0.000000 Mn\n0.500000 0.250000 0.500000 Mn\n0.500000 0.750000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.629331 0.561778 0.876444 O\n0.129331 0.311778 0.376444 O\n0.629331 0.061778 0.876444 O\n0.129331 0.811778 0.376444 O\n0.870669 0.688222 0.623556 O\n0.370669 0.438222 0.123556 O\n0.870669 0.188222 0.623556 O\n0.370669 0.938222 0.123556 O\n0.121525 0.310763 0.878475 O\n0.621525 0.060763 0.378475 O\n0.121525 0.810763 0.878475 O\n0.621525 0.560763 0.378475 O\n0.378475 0.439237 0.621525 O\n0.878475 0.189237 0.121525 O\n0.378475 0.939237 0.621525 O\n0.878475 0.689237 0.121525 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.6957232900940746,
"density_atomic": 0.07444478456502483,
"volume": 429.84878238245363,
"volume_molar": 8.08940585319295,
"formula_full": "Ca12 Mn4 O16",
"formula_reduced": "Ca3MnO4",
"formula_anonymous": "AB3C4",
"energy": -234.40231027,
"energy_per_atom": -7.3250721959375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.73831027,
"band_gap": 2.5182,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.518000Z",
"spacegroup": 65
},
{
"id": "mp-2096",
"created_at": "2022-09-04T14:47:28.760373Z",
"structure_string": "Yb4 Mg8\n1.0\n3.124921 -5.412523 0.000000\n3.124921 5.412523 0.000000\n0.000000 0.000000 9.974020\nYb Mg\n4 8\ndirect\n0.333333 0.666667 0.938502 Yb\n0.666667 0.333333 0.438502 Yb\n0.666667 0.333333 0.061498 Yb\n0.333333 0.666667 0.561498 Yb\n0.831198 0.662397 0.750000 Mg\n0.168802 0.831198 0.250000 Mg\n0.662397 0.831198 0.250000 Mg\n0.337603 0.168802 0.750000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.168802 0.337603 0.250000 Mg\n0.831198 0.168802 0.750000 Mg\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Yb",
"Mg"
],
"chemical_system": "Mg-Yb",
"density": 4.363528296303241,
"density_atomic": 0.03556658915361446,
"volume": 337.3952995090759,
"volume_molar": 16.93201654505012,
"formula_full": "Yb4 Mg8",
"formula_reduced": "YbMg2",
"formula_anonymous": "AB2",
"energy": -19.97394345,
"energy_per_atom": -1.6644952875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.97394345,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0128108,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.252000Z",
"spacegroup": 194
},
{
"id": "mp-1096148",
"created_at": "2022-09-04T14:47:28.760524Z",
"structure_string": "Ba2 Zn1 Hg1\n1.0\n-6.820881 6.854115 9.634875\n6.820881 -6.854115 9.634875\n6.820881 6.854115 -9.634875\nBa Zn Hg\n2 1 1\ndirect\n0.251619 0.000000 0.251619 Ba\n0.748381 0.000000 0.748381 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Hg"
],
"chemical_system": "Ba-Hg-Zn",
"density": 0.49827578167068304,
"density_atomic": 0.0022200464220539637,
"volume": 1801.7641254092523,
"volume_molar": 271.2619294883202,
"formula_full": "Ba2 Zn1 Hg1",
"formula_reduced": "Ba2ZnHg",
"formula_anonymous": "ABC2",
"energy": -1.21157118,
"energy_per_atom": -0.302892795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.21157118,
"band_gap": 0.0318,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9997771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.681000Z",
"spacegroup": 71
},
{
"id": "mp-1019521",
"created_at": "2022-09-04T14:47:28.761740Z",
"structure_string": "Ba12 Mg4 Ge4 N16\n1.0\n6.297235 0.000000 0.000000\n0.000000 10.254363 0.000000\n0.000000 0.000000 10.702427\nBa Mg Ge N\n12 4 4 16\ndirect\n0.114503 0.589740 0.344417 Ba\n0.385497 0.589740 0.655583 Ba\n0.114503 0.910260 0.155583 Ba\n0.385497 0.910260 0.844417 Ba\n0.885497 0.410260 0.655583 Ba\n0.614503 0.410260 0.344417 Ba\n0.885497 0.089740 0.844417 Ba\n0.614503 0.089740 0.155583 Ba\n0.750000 0.091145 0.500000 Ba\n0.750000 0.408855 0.000000 Ba\n0.250000 0.908855 0.500000 Ba\n0.250000 0.591145 0.000000 Ba\n0.661872 0.750000 0.250000 Mg\n0.838128 0.750000 0.750000 Mg\n0.338128 0.250000 0.750000 Mg\n0.161872 0.250000 0.250000 Mg\n0.750000 0.767268 0.500000 Ge\n0.750000 0.732732 0.000000 Ge\n0.250000 0.232732 0.500000 Ge\n0.250000 0.267268 0.000000 Ge\n0.527241 0.667061 0.416393 N\n0.972759 0.667061 0.583607 N\n0.527241 0.832939 0.083607 N\n0.972759 0.832939 0.916393 N\n0.472759 0.332939 0.583607 N\n0.027241 0.332939 0.416393 N\n0.472759 0.167061 0.916393 N\n0.027241 0.167061 0.083607 N\n0.868238 0.633283 0.135272 N\n0.631762 0.633283 0.864728 N\n0.868238 0.866717 0.364728 N\n0.631762 0.866717 0.635272 N\n0.131762 0.366717 0.864728 N\n0.368238 0.366717 0.135272 N\n0.131762 0.133284 0.635272 N\n0.368238 0.133284 0.364728 N\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Ge",
"N"
],
"chemical_system": "Ba-Ge-Mg-N",
"density": 5.429756978596064,
"density_atomic": 0.0520908733368487,
"volume": 691.0999507956774,
"volume_molar": 11.560836619224009,
"formula_full": "Ba12 Mg4 Ge4 N16",
"formula_reduced": "Ba3MgGeN4",
"formula_anonymous": "ABC3D4",
"energy": -207.13076346,
"energy_per_atom": -5.7536323183333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.35476346,
"band_gap": 1.4556000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021946,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.470000Z",
"spacegroup": 52
}
]
}