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_stable&page=12119",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12117",
"results": [
{
"id": "mp-358",
"created_at": "2022-09-04T14:46:11.540999Z",
"structure_string": "Hg3 Te3\n1.0\n2.357628 -4.083532 0.000000\n2.357628 4.083532 0.000000\n0.000000 0.000000 10.413739\nHg Te\n3 3\ndirect\n0.329171 0.329171 0.000000 Hg\n0.000000 0.670829 0.666667 Hg\n0.670829 0.000000 0.333333 Hg\n0.482087 0.482087 0.500000 Te\n0.000000 0.517913 0.166667 Te\n0.517913 0.000000 0.833333 Te\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Hg",
"Te"
],
"chemical_system": "Hg-Te",
"density": 8.153569318548108,
"density_atomic": 0.0299228752549941,
"volume": 200.51549020171802,
"volume_molar": 20.125541775919118,
"formula_full": "Hg3 Te3",
"formula_reduced": "HgTe",
"formula_anonymous": "AB",
"energy": -12.23060598,
"energy_per_atom": -2.03843433,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.96460598,
"band_gap": 0.4801999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.009000Z",
"spacegroup": 152
},
{
"id": "mp-1214265",
"created_at": "2022-09-04T14:46:11.545302Z",
"structure_string": "Bi12 Br5 O16\n1.0\n1.998261 15.684250 0.000000\n-1.998261 15.684250 0.000000\n0.000000 0.088193 10.232373\nBi Br O\n12 5 16\ndirect\n0.531281 0.531281 0.231652 Bi\n0.468719 0.468719 0.768348 Bi\n0.827322 0.827322 0.237950 Bi\n0.172678 0.172678 0.762050 Bi\n0.413102 0.413102 0.395206 Bi\n0.586898 0.586898 0.604794 Bi\n0.648679 0.648679 0.067463 Bi\n0.351321 0.351321 0.932537 Bi\n0.704893 0.704893 0.440854 Bi\n0.295107 0.295107 0.559146 Bi\n0.941527 0.941527 0.075670 Bi\n0.058473 0.058473 0.924330 Bi\n0.222173 0.222173 0.187440 Br\n0.777827 0.777827 0.812560 Br\n0.000000 0.000000 0.500000 Br\n0.887452 0.887452 0.653499 Br\n0.112548 0.112548 0.346501 Br\n0.573565 0.573565 0.051306 O\n0.426435 0.426435 0.948694 O\n0.867240 0.867240 0.028776 O\n0.132760 0.132760 0.971224 O\n0.981385 0.981385 0.867899 O\n0.018615 0.018615 0.132101 O\n0.458125 0.458125 0.215867 O\n0.541875 0.541875 0.784133 O\n0.777171 0.777171 0.462399 O\n0.222829 0.222829 0.537601 O\n0.658608 0.658608 0.614072 O\n0.341392 0.341392 0.385928 O\n0.323261 0.323261 0.125181 O\n0.676739 0.676739 0.874819 O\n0.897051 0.897051 0.294859 O\n0.102949 0.102949 0.705141 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Bi",
"Br",
"O"
],
"chemical_system": "Bi-Br-O",
"density": 8.189619922038307,
"density_atomic": 0.05145073848235307,
"volume": 641.3902107803286,
"volume_molar": 11.704673125470329,
"formula_full": "Bi12 Br5 O16",
"formula_reduced": "Bi12Br5O16",
"formula_anonymous": "A5B12C16",
"energy": -185.99505458,
"energy_per_atom": -5.636213775151515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.33305458,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0004771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.189000Z",
"spacegroup": 12
},
{
"id": "mp-1035029",
"created_at": "2022-09-04T14:46:11.547098Z",
"structure_string": "Mg14 Nb1 Co1 O16\n1.0\n8.616309 0.000000 0.000000\n0.000000 8.616309 0.000000\n0.000000 0.000000 4.271757\nMg Nb Co O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.244405 0.500000 Mg\n0.000000 0.755595 0.500000 Mg\n0.500000 0.239826 0.500000 Mg\n0.500000 0.760174 0.500000 Mg\n0.244405 0.000000 0.500000 Mg\n0.239826 0.500000 0.500000 Mg\n0.755595 0.000000 0.500000 Mg\n0.760174 0.500000 0.500000 Mg\n0.242358 0.242358 0.000000 Mg\n0.242358 0.757642 0.000000 Mg\n0.757642 0.242358 0.000000 Mg\n0.757642 0.757642 0.000000 Mg\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Co\n0.262200 0.000000 0.000000 O\n0.245521 0.500000 0.000000 O\n0.737800 0.000000 0.000000 O\n0.754479 0.500000 0.000000 O\n0.251449 0.251449 0.500000 O\n0.251449 0.748551 0.500000 O\n0.748551 0.251449 0.500000 O\n0.748551 0.748551 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.262200 0.000000 O\n0.000000 0.737800 0.000000 O\n0.500000 0.245521 0.000000 O\n0.500000 0.754479 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Mg-Nb-O",
"density": 3.917054978949053,
"density_atomic": 0.10090226330957183,
"volume": 317.1385749973004,
"volume_molar": 5.968291059561124,
"formula_full": "Mg14 Nb1 Co1 O16",
"formula_reduced": "Mg14NbCoO16",
"formula_anonymous": "ABC14D16",
"energy": -208.49212636,
"energy_per_atom": -6.51537894875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.86212636,
"band_gap": 1.0248000000000008,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.4052931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.033000Z",
"spacegroup": 123
},
{
"id": "mp-1208766",
"created_at": "2022-09-04T14:46:11.550357Z",
"structure_string": "Sr8 V4 Br4 O16\n1.0\n6.687238 0.000000 0.000000\n0.000000 7.617025 0.000000\n0.000000 0.000000 11.811368\nSr V Br O\n8 4 4 16\ndirect\n0.625020 0.250000 0.000000 Sr\n0.374980 0.750000 0.000000 Sr\n0.374980 0.750000 0.500000 Sr\n0.625020 0.250000 0.500000 Sr\n0.121982 0.030552 0.250000 Sr\n0.878018 0.969448 0.750000 Sr\n0.878018 0.530552 0.250000 Sr\n0.121982 0.469448 0.750000 Sr\n0.124851 0.250000 0.000000 V\n0.875149 0.750000 0.000000 V\n0.875149 0.750000 0.500000 V\n0.124851 0.250000 0.500000 V\n0.472070 0.323571 0.250000 Br\n0.527930 0.676429 0.750000 Br\n0.527930 0.823571 0.250000 Br\n0.472070 0.176429 0.750000 Br\n0.031808 0.771175 0.118593 O\n0.968192 0.228825 0.881407 O\n0.968192 0.228825 0.618593 O\n0.968192 0.271175 0.381407 O\n0.031808 0.771175 0.381407 O\n0.031808 0.728825 0.618593 O\n0.031808 0.728825 0.881407 O\n0.968192 0.271175 0.118593 O\n0.280566 0.072396 0.027620 O\n0.719434 0.927604 0.972380 O\n0.719434 0.927604 0.527620 O\n0.719434 0.572396 0.472380 O\n0.280566 0.072396 0.472380 O\n0.280566 0.427604 0.527620 O\n0.280566 0.427604 0.972380 O\n0.719434 0.572396 0.027620 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"V",
"Br",
"O"
],
"chemical_system": "Br-O-Sr-V",
"density": 4.085789426738395,
"density_atomic": 0.0531884845366705,
"volume": 601.6339867314283,
"volume_molar": 11.32226423155198,
"formula_full": "Sr8 V4 Br4 O16",
"formula_reduced": "Sr2VBrO4",
"formula_anonymous": "ABC2D4",
"energy": -230.88372393,
"energy_per_atom": -7.2151163728125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.95572393,
"band_gap": 3.2847,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.188000Z",
"spacegroup": 57
},
{
"id": "mp-1245472",
"created_at": "2022-09-04T14:46:11.556117Z",
"structure_string": "Ca16 Cr16 N32\n1.0\n5.449873 0.000000 0.000000\n0.000000 10.666245 0.000000\n0.000000 0.000000 14.867834\nCa Cr N\n16 16 32\ndirect\n0.728600 0.005817 0.432768 Ca\n0.228600 0.494183 0.567232 Ca\n0.271400 0.505817 0.067232 Ca\n0.771400 0.994183 0.932768 Ca\n0.271400 0.994183 0.567232 Ca\n0.771400 0.505817 0.432768 Ca\n0.728600 0.494183 0.932768 Ca\n0.228600 0.005817 0.067232 Ca\n0.891447 0.280085 0.309887 Ca\n0.391447 0.219915 0.690113 Ca\n0.108553 0.780085 0.190113 Ca\n0.608553 0.719915 0.809887 Ca\n0.108553 0.719915 0.690113 Ca\n0.608553 0.780085 0.309887 Ca\n0.891447 0.219915 0.809887 Ca\n0.391447 0.280085 0.190113 Ca\n0.723734 0.012861 0.188583 Cr\n0.223734 0.487139 0.811417 Cr\n0.276266 0.512861 0.311417 Cr\n0.776266 0.987139 0.688583 Cr\n0.276266 0.987139 0.811417 Cr\n0.776266 0.512861 0.188583 Cr\n0.723734 0.487139 0.688583 Cr\n0.223734 0.012861 0.311417 Cr\n0.846189 0.270762 0.062463 Cr\n0.346189 0.229238 0.937537 Cr\n0.153811 0.770762 0.437537 Cr\n0.653811 0.729238 0.562463 Cr\n0.153811 0.729238 0.937537 Cr\n0.653811 0.770762 0.062463 Cr\n0.846189 0.229238 0.562463 Cr\n0.346189 0.270762 0.437537 Cr\n0.596088 0.460444 0.286313 N\n0.096088 0.039556 0.713687 N\n0.403912 0.960444 0.213687 N\n0.903912 0.539556 0.786313 N\n0.403912 0.539556 0.713687 N\n0.903912 0.960444 0.286313 N\n0.596088 0.039556 0.786313 N\n0.096088 0.460444 0.213687 N\n0.682622 0.277606 0.457361 N\n0.182622 0.222394 0.542639 N\n0.317378 0.777606 0.042639 N\n0.817378 0.722394 0.957361 N\n0.317378 0.722394 0.542639 N\n0.817378 0.777606 0.457361 N\n0.682622 0.222394 0.957361 N\n0.182622 0.277606 0.042639 N\n0.693359 0.427388 0.085264 N\n0.193359 0.072612 0.914736 N\n0.306641 0.927388 0.414736 N\n0.806641 0.572612 0.585264 N\n0.306641 0.572612 0.914736 N\n0.806641 0.927388 0.085264 N\n0.693359 0.072612 0.585264 N\n0.193359 0.427388 0.414736 N\n0.774020 0.178736 0.166139 N\n0.274020 0.321264 0.833861 N\n0.225980 0.678736 0.333861 N\n0.725980 0.821264 0.666139 N\n0.225980 0.821264 0.833861 N\n0.725980 0.678736 0.166139 N\n0.774020 0.321264 0.666139 N\n0.274020 0.178736 0.333861 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"N"
],
"chemical_system": "Ca-Cr-N",
"density": 3.6916561530884437,
"density_atomic": 0.07405158071939714,
"volume": 864.2624421822204,
"volume_molar": 8.132359500629208,
"formula_full": "Ca16 Cr16 N32",
"formula_reduced": "CaCrN2",
"formula_anonymous": "ABC2",
"energy": -512.09998171,
"energy_per_atom": -8.00156221421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -500.54798171,
"band_gap": 0.0106000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0118227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.832000Z",
"spacegroup": 61
},
{
"id": "mp-1237291",
"created_at": "2022-09-04T14:46:11.559062Z",
"structure_string": "Co2 S4 N4 O28\n1.0\n12.006401 0.000000 0.000000\n0.000000 6.448123 0.000000\n0.000000 2.146179 9.620873\nCo S N O\n2 4 4 28\ndirect\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.332062 0.760993 0.058901 S\n0.832062 0.239007 0.441099 S\n0.667938 0.239007 0.941099 S\n0.167938 0.760993 0.558901 S\n0.388529 0.386200 0.824553 N\n0.888529 0.613800 0.675447 N\n0.611471 0.613800 0.175447 N\n0.111471 0.386200 0.324553 N\n0.532565 0.607993 0.239174 O\n0.032565 0.392007 0.260826 O\n0.467435 0.392007 0.760826 O\n0.967435 0.607993 0.739174 O\n0.459431 0.736645 0.484365 O\n0.959431 0.263355 0.015635 O\n0.540569 0.263355 0.515635 O\n0.040569 0.736645 0.984365 O\n0.320475 0.940065 0.122361 O\n0.820475 0.059935 0.377639 O\n0.679525 0.059935 0.877639 O\n0.179525 0.940065 0.622361 O\n0.268705 0.569650 0.107563 O\n0.768705 0.430350 0.392437 O\n0.731295 0.430350 0.892437 O\n0.231295 0.569650 0.607563 O\n0.409726 0.770640 0.945694 O\n0.909726 0.229360 0.554306 O\n0.590274 0.229360 0.054306 O\n0.090274 0.770640 0.445694 O\n0.429055 0.158491 0.357876 O\n0.929055 0.841509 0.142124 O\n0.570945 0.841509 0.642124 O\n0.070945 0.158491 0.857876 O\n0.423566 0.059538 0.644551 O\n0.923566 0.940462 0.855449 O\n0.576434 0.940462 0.355449 O\n0.076434 0.059538 0.144551 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Co",
"S",
"N",
"O"
],
"chemical_system": "Co-N-O-S",
"density": 1.6723558449643674,
"density_atomic": 0.05101794455022404,
"volume": 744.8359657569373,
"volume_molar": 11.803965865523201,
"formula_full": "Co2 S4 N4 O28",
"formula_reduced": "CoS2(NO7)2",
"formula_anonymous": "AB2C2D14",
"energy": -222.69828395,
"energy_per_atom": -5.860481156578947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.18628395,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0025882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.873000Z",
"spacegroup": 14
},
{
"id": "mp-1523236",
"created_at": "2022-09-04T14:46:11.559958Z",
"structure_string": "Ba1 Ce1 Eu1 Ni1 O6\n1.0\n0.000000 -4.132362 -4.132362\n4.132362 0.000000 -4.132362\n4.132362 -4.132362 -0.000000\nBa Ce Eu Ni O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 -0.000000 0.000000 Ce\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Ni\n0.734467 0.265533 0.265533 O\n0.265533 0.734467 0.734467 O\n0.734467 0.265533 0.734467 O\n0.265533 0.734467 0.265533 O\n0.734467 0.734467 0.265533 O\n0.265533 0.265533 0.734467 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"Eu",
"Ni",
"O"
],
"chemical_system": "Ba-Ce-Eu-Ni-O",
"density": 6.872406675449634,
"density_atomic": 0.07085572181498624,
"volume": 141.1318626618657,
"volume_molar": 8.499159426707436,
"formula_full": "Ba1 Ce1 Eu1 Ni1 O6",
"formula_reduced": "BaCeEuNiO6",
"formula_anonymous": "ABCDE6",
"energy": -80.09498644000001,
"energy_per_atom": -8.009498644,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.43198644,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.588000Z",
"spacegroup": 216
},
{
"id": "mp-1195380",
"created_at": "2022-09-04T14:46:11.560964Z",
"structure_string": "U6 W4 O34 F4\n1.0\n8.578665 6.924587 0.000000\n-8.578665 6.924587 0.000000\n0.000000 5.763645 8.215890\nU W O F\n6 4 34 4\ndirect\n0.298687 0.800296 0.653420 U\n0.800296 0.298687 0.653420 U\n0.701313 0.199704 0.346580 U\n0.199704 0.701313 0.346580 U\n0.170778 0.170778 0.883897 U\n0.829222 0.829222 0.116103 U\n0.003087 0.473275 0.848129 W\n0.473275 0.003087 0.848129 W\n0.996913 0.526725 0.151871 W\n0.526725 0.996913 0.151871 W\n0.124791 0.631986 0.636262 O\n0.631986 0.124791 0.636262 O\n0.875209 0.368014 0.363738 O\n0.368014 0.875209 0.363738 O\n0.864748 0.374851 0.821437 O\n0.374851 0.864748 0.821437 O\n0.135252 0.625149 0.178563 O\n0.625149 0.135252 0.178563 O\n0.889688 0.391937 0.088757 O\n0.391937 0.889688 0.088757 O\n0.110312 0.608063 0.911243 O\n0.608063 0.110312 0.911243 O\n0.877327 0.592515 0.853294 O\n0.592515 0.877327 0.853294 O\n0.122673 0.407485 0.146706 O\n0.407485 0.122673 0.146706 O\n0.398767 0.691973 0.645287 O\n0.691973 0.398767 0.645287 O\n0.601233 0.308027 0.354713 O\n0.308027 0.601233 0.354713 O\n0.110125 0.369036 0.844827 O\n0.369036 0.110125 0.844827 O\n0.889875 0.630964 0.155173 O\n0.630964 0.889875 0.155173 O\n0.194207 0.903826 0.660905 O\n0.903826 0.194207 0.660905 O\n0.805793 0.096174 0.339095 O\n0.096174 0.805793 0.339095 O\n0.157011 0.157011 0.073096 O\n0.842989 0.842989 0.926904 O\n0.384391 0.384391 0.736217 O\n0.615609 0.615609 0.263783 O\n0.195414 0.195414 0.687131 O\n0.804586 0.804586 0.312869 O\n0.925151 0.074849 0.000000 F\n0.074849 0.925151 0.000000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"U",
"W",
"O",
"F"
],
"chemical_system": "F-O-U-W",
"density": 4.735252779702067,
"density_atomic": 0.04917484965920304,
"volume": 976.1087290079154,
"volume_molar": 12.246383673229918,
"formula_full": "U6 W4 O34 F4",
"formula_reduced": "U3W2O17F2",
"formula_anonymous": "A2B2C3D17",
"energy": -411.9499326,
"energy_per_atom": -8.5822902625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.9919326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0051775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.257000Z",
"spacegroup": 12
},
{
"id": "mp-1027176",
"created_at": "2022-09-04T14:46:11.566522Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.701103 -2.946397 0.000000\n1.701103 2.946397 0.000000\n0.000000 0.000000 40.449240\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.000000 0.000000 0.705991 Te\n0.333333 0.666667 0.421670 Te\n0.333333 0.666667 0.514822 Te\n0.000000 0.000000 0.612897 Te\n0.000000 0.000000 0.094138 Mo\n0.000000 0.000000 0.468248 W\n0.333333 0.666667 0.281084 W\n0.333333 0.666667 0.659474 W\n0.000000 0.000000 0.321914 Se\n0.000000 0.000000 0.240248 Se\n0.333333 0.666667 0.057021 S\n0.333333 0.666667 0.131240 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.651160259773847,
"density_atomic": 0.029595045375513215,
"volume": 405.4732759399226,
"volume_molar": 20.34847618440446,
"formula_full": "Te4 Mo1 W3 Se2 S2",
"formula_reduced": "Te4MoW3(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -85.2548672,
"energy_per_atom": -7.1045722666666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.6168672,
"band_gap": 0.0276,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.413000Z",
"spacegroup": 156
},
{
"id": "mp-1045636",
"created_at": "2022-09-04T14:46:11.573213Z",
"structure_string": "Mg2 Ti9 O13\n1.0\n1.475382 4.935040 0.000000\n-1.475382 4.935040 0.000000\n0.000000 2.686385 16.345097\nMg Ti O\n2 9 13\ndirect\n0.783504 0.783504 0.226794 Mg\n0.216496 0.216496 0.773206 Mg\n0.500000 0.500000 0.500000 Ti\n0.344981 0.344981 0.036162 Ti\n0.655019 0.655019 0.963838 Ti\n0.236114 0.236114 0.425127 Ti\n0.763886 0.763886 0.574873 Ti\n0.066873 0.066873 0.117276 Ti\n0.933127 0.933127 0.882724 Ti\n0.009115 0.009115 0.335454 Ti\n0.990885 0.990885 0.664546 Ti\n0.000000 0.000000 0.000000 O\n0.129034 0.129034 0.229686 O\n0.870966 0.870966 0.770314 O\n0.713944 0.713944 0.088192 O\n0.286056 0.286056 0.911808 O\n0.416895 0.416895 0.148277 O\n0.583105 0.583105 0.851723 O\n0.371137 0.371137 0.311367 O\n0.628863 0.628863 0.688633 O\n0.627164 0.627164 0.376742 O\n0.372836 0.372836 0.623258 O\n0.877238 0.877238 0.450557 O\n0.122762 0.122762 0.549443 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 4.7956696040857665,
"density_atomic": 0.1008320474883984,
"volume": 238.01956419422513,
"volume_molar": 5.972447163381166,
"formula_full": "Mg2 Ti9 O13",
"formula_reduced": "Mg2Ti9O13",
"formula_anonymous": "A2B9C13",
"energy": -210.25778492,
"energy_per_atom": -8.760741038333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.32678492,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0991659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.799000Z",
"spacegroup": 12
},
{
"id": "mp-1200930",
"created_at": "2022-09-04T14:46:11.574782Z",
"structure_string": "Cd6 Pb4 Se8 I4 O24\n1.0\n5.514736 0.000000 0.000000\n0.000000 11.355404 0.000000\n0.000000 8.229258 14.755779\nCd Pb Se I O\n6 4 8 4 24\ndirect\n0.698123 0.500000 0.250000 Cd\n0.301877 0.500000 0.750000 Cd\n0.781316 0.503990 0.909415 Cd\n0.781316 0.496010 0.590585 Cd\n0.218684 0.496010 0.090585 Cd\n0.218684 0.503990 0.409415 Cd\n0.250983 0.203803 0.008412 Pb\n0.250983 0.796197 0.491588 Pb\n0.749017 0.796197 0.991588 Pb\n0.749017 0.203803 0.508412 Pb\n0.742052 0.296207 0.130868 Se\n0.742052 0.703793 0.369132 Se\n0.257948 0.703793 0.869132 Se\n0.257948 0.296207 0.630868 Se\n0.744546 0.264748 0.848251 Se\n0.744546 0.735252 0.651749 Se\n0.255454 0.735252 0.151749 Se\n0.255454 0.264748 0.348251 Se\n0.745157 0.991173 0.103595 I\n0.745157 0.008827 0.396405 I\n0.254843 0.008827 0.896405 I\n0.254843 0.991173 0.603595 I\n0.816802 0.427667 0.149951 O\n0.816802 0.572333 0.350049 O\n0.183198 0.572333 0.850049 O\n0.183198 0.427667 0.649951 O\n0.957186 0.341645 0.043530 O\n0.957186 0.658355 0.456470 O\n0.042814 0.658355 0.956470 O\n0.042814 0.341645 0.543530 O\n0.482093 0.352755 0.064726 O\n0.482093 0.647245 0.435274 O\n0.517907 0.647245 0.935274 O\n0.517907 0.352755 0.564726 O\n0.533991 0.345706 0.886650 O\n0.533991 0.654294 0.613350 O\n0.466009 0.654294 0.113350 O\n0.466009 0.345706 0.386650 O\n0.003607 0.342153 0.860598 O\n0.003607 0.657847 0.639402 O\n0.996393 0.657847 0.139402 O\n0.996393 0.342153 0.360598 O\n0.664983 0.349920 0.737006 O\n0.664983 0.650080 0.762994 O\n0.335017 0.650080 0.262994 O\n0.335017 0.349920 0.237006 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Cd",
"Pb",
"Se",
"I",
"O"
],
"chemical_system": "Cd-I-O-Pb-Se",
"density": 5.43885420141084,
"density_atomic": 0.04978154518475906,
"volume": 924.0372075490175,
"volume_molar": 12.09713506812504,
"formula_full": "Cd6 Pb4 Se8 I4 O24",
"formula_reduced": "Cd3Pb2Se4(IO6)2",
"formula_anonymous": "A2B2C3D4E12",
"energy": -235.71640239,
"energy_per_atom": -5.124269617173914,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.71240239,
"band_gap": 2.7977,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.036000Z",
"spacegroup": 13
},
{
"id": "mp-1078500",
"created_at": "2022-09-04T14:46:11.822745Z",
"structure_string": "Pb4 S4\n1.0\n4.263723 0.000000 0.000000\n0.000000 4.280599 0.000000\n0.000000 0.000000 12.084667\nPb S\n4 4\ndirect\n0.895597 0.750000 0.129537 Pb\n0.604403 0.750000 0.629537 Pb\n0.104403 0.250000 0.870463 Pb\n0.395597 0.250000 0.370463 Pb\n0.944897 0.750000 0.356043 S\n0.555103 0.750000 0.856043 S\n0.055103 0.250000 0.643957 S\n0.444897 0.250000 0.143957 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pb",
"S"
],
"chemical_system": "Pb-S",
"density": 7.205432386637316,
"density_atomic": 0.03627118724760249,
"volume": 220.56074275673996,
"volume_molar": 16.60309798764048,
"formula_full": "Pb4 S4",
"formula_reduced": "PbS",
"formula_anonymous": "AB",
"energy": -37.42489388,
"energy_per_atom": -4.678111735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.41289388,
"band_gap": 1.2176999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.43e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.294000Z",
"spacegroup": 62
}
]
}