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_gap_direct&page=10376",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10374",
"results": [
{
"id": "mp-1216384",
"created_at": "2022-09-04T14:48:12.742457Z",
"structure_string": "Y18 Al10 S42\n1.0\n7.787264 -8.383217 0.000000\n7.787264 8.383217 0.000000\n-1.237515 0.000000 11.374901\nY Al S\n18 10 42\ndirect\n0.261897 0.121730 0.884744 Y\n0.927669 0.776723 0.544092 Y\n0.601706 0.451271 0.232692 Y\n0.451271 0.232692 0.601706 Y\n0.121730 0.884744 0.261897 Y\n0.776723 0.544092 0.927669 Y\n0.544092 0.927669 0.776723 Y\n0.232692 0.601706 0.451271 Y\n0.884744 0.261897 0.121730 Y\n0.416559 0.564697 0.793807 Y\n0.070681 0.221591 0.453668 Y\n0.756534 0.899509 0.125787 Y\n0.221591 0.453668 0.070681 Y\n0.899509 0.125787 0.756534 Y\n0.564697 0.793807 0.416559 Y\n0.125787 0.756534 0.899509 Y\n0.793807 0.416559 0.564697 Y\n0.453668 0.070681 0.221591 Y\n0.952409 0.612075 0.278822 Al\n0.612075 0.278822 0.952409 Al\n0.278822 0.952409 0.612075 Al\n0.452232 0.774848 0.116885 Al\n0.116885 0.452232 0.774848 Al\n0.774848 0.116885 0.452232 Al\n0.140146 0.140146 0.140146 Al\n0.822850 0.822850 0.822850 Al\n0.322996 0.322996 0.322996 Al\n0.640641 0.640641 0.640641 Al\n0.827224 0.490812 0.159484 S\n0.490812 0.159484 0.827224 S\n0.159484 0.827224 0.490812 S\n0.659464 0.992074 0.326013 S\n0.326013 0.659464 0.992074 S\n0.992074 0.326013 0.659464 S\n0.990958 0.553949 0.461404 S\n0.645060 0.218759 0.133321 S\n0.306785 0.896712 0.795884 S\n0.896712 0.795884 0.306785 S\n0.553949 0.461404 0.990958 S\n0.218759 0.133321 0.645060 S\n0.133321 0.645060 0.218759 S\n0.795884 0.306785 0.896712 S\n0.461404 0.990958 0.553949 S\n0.525717 0.935445 0.036309 S\n0.190612 0.616074 0.703084 S\n0.843847 0.280461 0.371397 S\n0.616074 0.703084 0.190612 S\n0.280461 0.371397 0.843847 S\n0.935445 0.036309 0.525717 S\n0.371397 0.843847 0.280461 S\n0.036309 0.525717 0.935445 S\n0.703084 0.190612 0.616074 S\n0.688115 0.588494 0.443725 S\n0.332413 0.238658 0.105423 S\n0.998746 0.897407 0.760741 S\n0.897407 0.760741 0.998746 S\n0.588494 0.443725 0.688115 S\n0.238658 0.105423 0.332413 S\n0.105423 0.332413 0.238658 S\n0.760741 0.998746 0.897407 S\n0.443725 0.688115 0.588494 S\n0.619541 0.712890 0.845967 S\n0.271257 0.375916 0.509713 S\n0.959015 0.055664 0.203321 S\n0.375916 0.509713 0.271257 S\n0.055664 0.203321 0.959015 S\n0.712890 0.845967 0.619541 S\n0.203321 0.959015 0.055664 S\n0.845967 0.619541 0.712890 S\n0.509713 0.271257 0.375916 S\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Y",
"Al",
"S"
],
"chemical_system": "Al-S-Y",
"density": 3.5967211864134954,
"density_atomic": 0.04713297061801843,
"volume": 1485.1599439234103,
"volume_molar": 12.776917476314978,
"formula_full": "Y18 Al10 S42",
"formula_reduced": "Y9Al5S21",
"formula_anonymous": "A5B9C21",
"energy": -468.71358976,
"energy_per_atom": -6.695908425142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.58758976,
"band_gap": 2.4371,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.863000Z",
"spacegroup": 146
},
{
"id": "mp-770357",
"created_at": "2022-09-04T14:48:12.743677Z",
"structure_string": "Li8 Al4 Ni4 O16\n1.0\n4.985095 0.000000 0.000000\n0.000000 6.359001 0.000000\n0.000000 0.000000 10.744942\nLi Al Ni O\n8 4 4 16\ndirect\n0.755992 0.004342 0.164986 Li\n0.755933 0.244318 0.917403 Li\n0.755933 0.255682 0.417403 Li\n0.755992 0.495658 0.664986 Li\n0.255992 0.504342 0.335014 Li\n0.255933 0.744318 0.582597 Li\n0.255933 0.755682 0.082597 Li\n0.255992 0.995658 0.835014 Li\n0.261380 0.007329 0.333895 Al\n0.261380 0.492671 0.833895 Al\n0.761380 0.507329 0.166105 Al\n0.761380 0.992671 0.666105 Al\n0.259642 0.242651 0.585811 Ni\n0.259642 0.257349 0.085811 Ni\n0.759642 0.742651 0.914189 Ni\n0.759642 0.757349 0.414189 Ni\n0.119662 0.006485 0.663081 O\n0.156508 0.019330 0.174873 O\n0.159805 0.263050 0.918670 O\n0.634226 0.225291 0.594664 O\n0.634226 0.274709 0.094664 O\n0.159805 0.236950 0.418670 O\n0.156508 0.480670 0.674873 O\n0.119662 0.493515 0.163081 O\n0.619662 0.506485 0.836919 O\n0.656508 0.519330 0.325127 O\n0.659805 0.763050 0.581330 O\n0.134226 0.725291 0.905336 O\n0.134226 0.774709 0.405336 O\n0.659805 0.736950 0.081330 O\n0.656508 0.980670 0.825127 O\n0.619662 0.993515 0.336919 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Li-Ni-O",
"density": 3.1893727636720794,
"density_atomic": 0.09394714149781938,
"volume": 340.6170692350736,
"volume_molar": 6.41013730060087,
"formula_full": "Li8 Al4 Ni4 O16",
"formula_reduced": "Li2AlNiO4",
"formula_anonymous": "ABC2D4",
"energy": -203.15206675,
"energy_per_atom": -6.3485020859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.99606675,
"band_gap": 1.5252,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9994825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.522000Z",
"spacegroup": 33
},
{
"id": "mp-41057",
"created_at": "2022-09-04T14:48:12.748995Z",
"structure_string": "Ba1 La1 Cu1 Ru1 O6\n1.0\n-2.757241 2.757241 4.301813\n2.757241 -2.757241 4.301813\n2.757241 2.757241 -4.301813\nBa La Cu Ru O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 La\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Ru\n0.482105 0.982105 0.500000 O\n0.471990 0.478065 0.396929 O\n0.521935 0.918864 0.993926 O\n0.017895 0.517895 0.500000 O\n0.924939 0.528010 0.006074 O\n0.081136 0.075061 0.603071 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"La",
"Cu",
"Ru",
"O"
],
"chemical_system": "Ba-Cu-La-O-Ru",
"density": 6.814546044061803,
"density_atomic": 0.07644322932064762,
"volume": 130.81603287655668,
"volume_molar": 7.877925636474121,
"formula_full": "Ba1 La1 Cu1 Ru1 O6",
"formula_reduced": "BaLaCuRuO6",
"formula_anonymous": "ABCDE6",
"energy": -72.56987225,
"energy_per_atom": -7.2569872250000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.44787225,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1029332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.955000Z",
"spacegroup": 82
},
{
"id": "mp-1207218",
"created_at": "2022-09-04T14:48:14.499000Z",
"structure_string": "Ce1 P2 Pd2\n1.0\n-2.062337 2.062337 5.039789\n2.062337 -2.062337 5.039789\n2.062337 2.062337 -5.039789\nCe P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.388935 0.388935 0.000000 P\n0.611065 0.611065 0.000000 P\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"P",
"Pd"
],
"chemical_system": "Ce-P-Pd",
"density": 8.03534648828415,
"density_atomic": 0.05831474647168986,
"volume": 85.7416057262181,
"volume_molar": 10.326960373434147,
"formula_full": "Ce1 P2 Pd2",
"formula_reduced": "Ce(PPd)2",
"formula_anonymous": "AB2C2",
"energy": -31.92293804,
"energy_per_atom": -6.3845876079999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.92293804,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1914757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.745000Z",
"spacegroup": 139
},
{
"id": "mp-772867",
"created_at": "2022-09-04T14:48:12.714270Z",
"structure_string": "La8 Bi8 O28\n1.0\n5.960374 0.000000 0.000000\n0.000000 8.442026 0.000000\n0.000000 2.136262 14.154418\nLa Bi O\n8 8 28\ndirect\n0.773618 0.763186 0.921317 La\n0.333087 0.857131 0.564870 La\n0.251410 0.715463 0.124676 La\n0.782519 0.645464 0.389019 La\n0.282519 0.354536 0.610981 La\n0.751410 0.284537 0.875324 La\n0.833087 0.142869 0.435130 La\n0.273618 0.236814 0.078683 La\n0.268770 0.922069 0.317823 Bi\n0.767457 0.973503 0.118274 Bi\n0.779995 0.586458 0.675218 Bi\n0.266628 0.532207 0.877425 Bi\n0.766628 0.467793 0.122575 Bi\n0.279995 0.413542 0.324782 Bi\n0.267457 0.026497 0.881726 Bi\n0.768770 0.077931 0.682177 Bi\n0.397926 0.991684 0.180382 O\n0.551477 0.928270 0.410039 O\n0.656586 0.831576 0.678593 O\n0.396721 0.775269 0.884727 O\n0.056439 0.865620 0.438131 O\n0.052962 0.919759 0.018179 O\n0.985266 0.840190 0.247327 O\n0.101078 0.627895 0.615927 O\n0.900870 0.577824 0.819304 O\n0.415519 0.677006 0.308051 O\n0.628188 0.732068 0.078767 O\n0.581538 0.598103 0.547038 O\n0.559182 0.437621 0.981980 O\n0.491109 0.483501 0.748087 O\n0.991109 0.516499 0.251913 O\n0.059182 0.562379 0.018020 O\n0.081538 0.401897 0.452962 O\n0.128188 0.267932 0.921233 O\n0.915519 0.322994 0.691949 O\n0.400870 0.422176 0.180696 O\n0.601078 0.372105 0.384073 O\n0.485266 0.159810 0.752673 O\n0.552962 0.080241 0.981821 O\n0.556439 0.134380 0.561869 O\n0.896721 0.224731 0.115273 O\n0.156586 0.168424 0.321407 O\n0.051477 0.071730 0.589961 O\n0.897926 0.008316 0.819618 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"La",
"Bi",
"O"
],
"chemical_system": "Bi-La-O",
"density": 7.533265471111548,
"density_atomic": 0.0617789414658517,
"volume": 712.2168000291975,
"volume_molar": 9.747885957755908,
"formula_full": "La8 Bi8 O28",
"formula_reduced": "La2Bi2O7",
"formula_anonymous": "A2B2C7",
"energy": -322.06955106,
"energy_per_atom": -7.319762524090908,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.83355106,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.282000Z",
"spacegroup": 4
},
{
"id": "mp-12374",
"created_at": "2022-09-04T14:48:12.729794Z",
"structure_string": "Ce3 Sn3 Rh3\n1.0\n3.748006 -6.491737 0.000000\n3.748006 6.491737 0.000000\n0.000000 0.000000 4.081929\nCe Sn Rh\n3 3 3\ndirect\n0.000000 0.413826 0.000000 Ce\n0.586174 0.586174 0.000000 Ce\n0.413826 0.000000 0.000000 Ce\n0.252768 0.252768 0.500000 Sn\n0.000000 0.747232 0.500000 Sn\n0.747232 0.000000 0.500000 Sn\n0.666667 0.333333 0.500000 Rh\n0.333333 0.666667 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ce",
"Sn",
"Rh"
],
"chemical_system": "Ce-Rh-Sn",
"density": 9.071937404692132,
"density_atomic": 0.04530914562528692,
"volume": 198.63539415267903,
"volume_molar": 13.291225594505711,
"formula_full": "Ce3 Sn3 Rh3",
"formula_reduced": "CeSnRh",
"formula_anonymous": "ABC",
"energy": -59.88555259,
"energy_per_atom": -6.6539502877777785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.88555259,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1354772,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:37.617000Z",
"spacegroup": 189
},
{
"id": "mp-974368",
"created_at": "2022-09-04T14:48:12.741209Z",
"structure_string": "Rh3 Pb1\n1.0\n-2.052391 2.052391 3.881267\n2.052391 -2.052391 3.881267\n2.052391 2.052391 -3.881267\nRh Pb\n3 1\ndirect\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rh",
"Pb"
],
"chemical_system": "Pb-Rh",
"density": 13.100105734041282,
"density_atomic": 0.061165464355989886,
"volume": 65.39638081907708,
"volume_molar": 9.845655262176155,
"formula_full": "Rh3 Pb1",
"formula_reduced": "Rh3Pb",
"formula_anonymous": "AB3",
"energy": -25.5465907,
"energy_per_atom": -6.386647675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.5465907,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8020063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.084000Z",
"spacegroup": 139
},
{
"id": "mp-2084",
"created_at": "2022-09-04T14:48:12.745121Z",
"structure_string": "Si40 Ir24\n1.0\n14.305029 0.000000 0.000000\n0.000000 6.473725 0.000000\n0.000000 5.221536 10.437297\nSi Ir\n40 24\ndirect\n0.280080 0.553284 0.307612 Si\n0.780080 0.446716 0.192388 Si\n0.719920 0.446716 0.692388 Si\n0.219920 0.553284 0.807612 Si\n0.251100 0.383131 0.643871 Si\n0.751100 0.616869 0.856129 Si\n0.748900 0.616869 0.356129 Si\n0.248900 0.383131 0.143871 Si\n0.487992 0.257302 0.794955 Si\n0.987992 0.742698 0.705045 Si\n0.512008 0.742698 0.205045 Si\n0.012008 0.257302 0.294955 Si\n0.150079 0.952606 0.590882 Si\n0.650079 0.047394 0.909118 Si\n0.849921 0.047394 0.409118 Si\n0.443076 0.328022 0.335393 Si\n0.349921 0.952606 0.090882 Si\n0.936673 0.647440 0.509434 Si\n0.563327 0.647440 0.009434 Si\n0.063327 0.352560 0.490566 Si\n0.112846 0.860261 0.391236 Si\n0.612846 0.139739 0.108764 Si\n0.887154 0.139739 0.608764 Si\n0.387154 0.860261 0.891236 Si\n0.158398 0.926712 0.932639 Si\n0.658398 0.073288 0.567361 Si\n0.841602 0.073288 0.067361 Si\n0.341602 0.926712 0.432639 Si\n0.509931 0.743953 0.423503 Si\n0.009931 0.256047 0.076497 Si\n0.490069 0.256047 0.576497 Si\n0.990069 0.743953 0.923503 Si\n0.390551 0.864316 0.672327 Si\n0.890551 0.135684 0.827673 Si\n0.609449 0.135684 0.327673 Si\n0.109449 0.864316 0.172327 Si\n0.056924 0.328022 0.835393 Si\n0.556924 0.671978 0.664607 Si\n0.943076 0.671978 0.164607 Si\n0.436673 0.352560 0.990566 Si\n0.335508 0.233236 0.506628 Ir\n0.835508 0.766764 0.993372 Ir\n0.664492 0.766764 0.493372 Ir\n0.164492 0.233236 0.006628 Ir\n0.166528 0.236344 0.366739 Ir\n0.666528 0.763656 0.133261 Ir\n0.833472 0.763656 0.633261 Ir\n0.333472 0.236344 0.866739 Ir\n0.456523 0.081638 0.227238 Ir\n0.956523 0.918362 0.272762 Ir\n0.543477 0.918362 0.772762 Ir\n0.043477 0.081638 0.727238 Ir\n0.252412 0.951510 0.255973 Ir\n0.752412 0.048490 0.244027 Ir\n0.747588 0.048490 0.744027 Ir\n0.247588 0.951510 0.755973 Ir\n0.093611 0.566910 0.103395 Ir\n0.593611 0.433090 0.396605 Ir\n0.906389 0.433090 0.896605 Ir\n0.406389 0.566910 0.603395 Ir\n0.901804 0.427650 0.388789 Ir\n0.401804 0.572350 0.111211 Ir\n0.098196 0.572350 0.611211 Ir\n0.598196 0.427650 0.888789 Ir\n",
"nsites": 64,
"nelements": 2,
"elements": [
"Si",
"Ir"
],
"chemical_system": "Ir-Si",
"density": 9.85541132240446,
"density_atomic": 0.06621386556894701,
"volume": 966.5649248850791,
"volume_molar": 9.094984423963709,
"formula_full": "Si40 Ir24",
"formula_reduced": "Si5Ir3",
"formula_anonymous": "A3B5",
"energy": -466.63293666,
"energy_per_atom": -7.2911396353125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -469.47293666,
"band_gap": 0.9666999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000563,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.435000Z",
"spacegroup": 14
},
{
"id": "mp-1202242",
"created_at": "2022-09-04T14:48:12.766804Z",
"structure_string": "Na4 Mg4 H8 C12 O28\n1.0\n5.914242 0.000000 0.000000\n0.000000 15.830235 0.000000\n-1.597988 0.000000 7.152718\nNa Mg H C O\n4 4 8 12 28\ndirect\n0.468861 0.179119 0.296703 Na\n0.531139 0.679119 0.203297 Na\n0.531139 0.820881 0.703297 Na\n0.468861 0.320881 0.796703 Na\n0.277007 0.398404 0.217531 Mg\n0.722993 0.898404 0.282469 Mg\n0.722993 0.601596 0.782469 Mg\n0.277007 0.101596 0.717531 Mg\n0.174286 0.469728 0.876543 H\n0.825714 0.969728 0.623457 H\n0.825714 0.530272 0.123457 H\n0.174286 0.030272 0.376543 H\n0.050512 0.378297 0.864578 H\n0.949488 0.878297 0.635422 H\n0.949488 0.621703 0.135422 H\n0.050512 0.121703 0.364578 H\n0.496686 0.535720 0.427550 C\n0.503314 0.035720 0.072450 C\n0.503314 0.464280 0.572450 C\n0.496686 0.964280 0.927550 C\n0.804093 0.351416 0.215584 C\n0.195907 0.851416 0.284416 C\n0.195907 0.648584 0.784416 C\n0.804093 0.148584 0.715584 C\n0.952342 0.268851 0.249326 C\n0.047658 0.768851 0.250674 C\n0.047658 0.731149 0.750674 C\n0.952342 0.231149 0.749326 C\n0.391133 0.521392 0.260368 O\n0.608867 0.021392 0.239632 O\n0.608867 0.478608 0.739632 O\n0.391133 0.978608 0.760368 O\n0.599072 0.603857 0.487782 O\n0.400928 0.103857 0.012218 O\n0.400928 0.396143 0.512218 O\n0.599072 0.896143 0.987782 O\n0.586492 0.342339 0.187141 O\n0.413508 0.842339 0.312859 O\n0.413508 0.657661 0.812859 O\n0.586492 0.157661 0.687141 O\n0.916373 0.419961 0.218373 O\n0.083627 0.919961 0.281627 O\n0.083627 0.580039 0.781627 O\n0.916373 0.080039 0.718373 O\n0.163047 0.276575 0.237346 O\n0.836953 0.776575 0.262654 O\n0.836953 0.723425 0.762654 O\n0.163047 0.223425 0.737346 O\n0.857295 0.201809 0.286693 O\n0.142705 0.701809 0.213307 O\n0.142705 0.798191 0.713307 O\n0.857295 0.298191 0.786693 O\n0.190737 0.411593 0.927174 O\n0.809263 0.911593 0.572826 O\n0.809263 0.588407 0.072826 O\n0.190737 0.088407 0.427174 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Na",
"Mg",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mg-Na-O",
"density": 1.9573273464148493,
"density_atomic": 0.08362391016262426,
"volume": 669.6649306531617,
"volume_molar": 7.201457990051749,
"formula_full": "Na4 Mg4 H8 C12 O28",
"formula_reduced": "NaMgH2C3O7",
"formula_anonymous": "ABC2D3E7",
"energy": -392.22852335,
"energy_per_atom": -7.004080774107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.99252335,
"band_gap": 3.6929,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0512205,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:37.495000Z",
"spacegroup": 14
},
{
"id": "mp-1225127",
"created_at": "2022-09-04T14:48:12.768754Z",
"structure_string": "Eu1 Nb1 N1 O2\n1.0\n4.054276 0.000000 0.000000\n0.000000 4.054276 0.000000\n0.000000 0.000000 4.105144\nEu Nb N O\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Eu",
"Nb",
"N",
"O"
],
"chemical_system": "Eu-N-Nb-O",
"density": 7.158166414663388,
"density_atomic": 0.07409945050704181,
"volume": 67.4768836447018,
"volume_molar": 8.127105827090721,
"formula_full": "Eu1 Nb1 N1 O2",
"formula_reduced": "EuNbNO2",
"formula_anonymous": "ABCD2",
"energy": -51.02235485999999,
"energy_per_atom": -10.204470972,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.28735486,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8727661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.918000Z",
"spacegroup": 123
},
{
"id": "mp-1097112",
"created_at": "2022-09-04T14:48:12.771373Z",
"structure_string": "Ba1 Na1 Tl2\n1.0\n-6.315357 7.230269 10.286425\n6.315357 -7.230269 10.286425\n6.315357 7.230269 -10.286425\nBa Na Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.243371 0.243371 Tl\n0.000000 0.756629 0.756629 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Na",
"Tl"
],
"chemical_system": "Ba-Na-Tl",
"density": 0.502977056700438,
"density_atomic": 0.002129036832954414,
"volume": 1878.7838416347613,
"volume_molar": 282.8575187984521,
"formula_full": "Ba1 Na1 Tl2",
"formula_reduced": "BaNaTl2",
"formula_anonymous": "ABC2",
"energy": -3.8967858,
"energy_per_atom": -0.97419645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.8967858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9998995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.763000Z",
"spacegroup": 71
},
{
"id": "mp-1188018",
"created_at": "2022-09-04T14:48:12.822031Z",
"structure_string": "Zr6 Al2\n1.0\n3.105883 -5.379547 0.000000\n3.105883 5.379547 0.000000\n0.000000 0.000000 5.076845\nZr Al\n6 2\ndirect\n0.171480 0.342959 0.250000 Zr\n0.657041 0.828520 0.250000 Zr\n0.171480 0.828520 0.250000 Zr\n0.828520 0.657041 0.750000 Zr\n0.342959 0.171480 0.750000 Zr\n0.828520 0.171480 0.750000 Zr\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Al"
],
"chemical_system": "Al-Zr",
"density": 5.885599621244517,
"density_atomic": 0.047155818692081505,
"volume": 169.65032570505187,
"volume_molar": 12.770726767195857,
"formula_full": "Zr6 Al2",
"formula_reduced": "Zr3Al",
"formula_anonymous": "AB3",
"energy": -61.0615731,
"energy_per_atom": -7.6326966375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.0615731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.422000Z",
"spacegroup": 194
}
]
}