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=volume_molar&page=10413",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=10411",
"results": [
{
"id": "mp-1206266",
"created_at": "2022-09-04T14:46:11.217879Z",
"structure_string": "K2 Na1 Cr1 Cl6\n1.0\n0.000000 5.087204 5.087204\n5.087204 0.000000 5.087204\n5.087204 5.087204 0.000000\nK Na Cr Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.768359 0.231641 0.231641 Cl\n0.231641 0.768359 0.768359 Cl\n0.231641 0.768359 0.231641 Cl\n0.768359 0.231641 0.768359 Cl\n0.231641 0.231641 0.768359 Cl\n0.768359 0.768359 0.231641 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Cr",
"Cl"
],
"chemical_system": "Cl-Cr-K-Na",
"density": 2.3075153989215793,
"density_atomic": 0.0379780396847255,
"volume": 263.3100624206765,
"volume_molar": 15.856902594217004,
"formula_full": "K2 Na1 Cr1 Cl6",
"formula_reduced": "K2NaCrCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.92881088,
"energy_per_atom": -4.392881088,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.24481088,
"band_gap": 1.3875000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9998442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.277000Z",
"spacegroup": 225
},
{
"id": "mp-866471",
"created_at": "2022-09-04T14:40:07.124398Z",
"structure_string": "Ca4 Sn4 S12\n1.0\n0.000000 6.409514 6.409514\n6.409514 0.000000 6.409514\n6.409514 6.409514 0.000000\nCa Sn S\n4 4 12\ndirect\n0.625000 0.125000 0.125000 Ca\n0.125000 0.625000 0.125000 Ca\n0.125000 0.125000 0.625000 Ca\n0.125000 0.125000 0.125000 Ca\n0.125000 0.625000 0.625000 Sn\n0.625000 0.125000 0.625000 Sn\n0.625000 0.625000 0.125000 Sn\n0.625000 0.625000 0.625000 Sn\n0.971284 0.971284 0.528716 S\n0.528716 0.528716 0.971284 S\n0.971284 0.528716 0.971284 S\n0.528716 0.971284 0.528716 S\n0.528716 0.971284 0.971284 S\n0.971284 0.528716 0.528716 S\n0.278716 0.278716 0.721284 S\n0.721284 0.721284 0.278716 S\n0.278716 0.721284 0.278716 S\n0.721284 0.278716 0.721284 S\n0.721284 0.278716 0.278716 S\n0.278716 0.721284 0.721284 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.215992432774672,
"density_atomic": 0.037977353627412,
"volume": 526.6296381842685,
"volume_molar": 15.85718904766768,
"formula_full": "Ca4 Sn4 S12",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -95.10545989,
"energy_per_atom": -4.7552729945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.06945989,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.420000Z",
"spacegroup": 227
},
{
"id": "mp-1206617",
"created_at": "2022-09-04T14:41:07.981832Z",
"structure_string": "Er7 Te2 Ir2\n1.0\n-1.961647 4.717803 7.824390\n1.961647 -4.717803 7.824390\n1.961647 4.717803 -7.824390\nEr Te Ir\n7 2 2\ndirect\n0.546887 0.131924 0.414964 Er\n0.283040 0.868076 0.414964 Er\n0.939943 0.315441 0.624502 Er\n0.309061 0.684559 0.624502 Er\n0.621254 0.353834 0.267419 Er\n0.913585 0.646166 0.267419 Er\n0.999613 0.000000 0.999613 Er\n0.263513 0.500000 0.763513 Te\n0.661806 0.000000 0.661806 Te\n0.163914 0.237835 0.926079 Ir\n0.688244 0.762165 0.926079 Ir\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Er",
"Te",
"Ir"
],
"chemical_system": "Er-Ir-Te",
"density": 10.379197398070735,
"density_atomic": 0.03797707776116557,
"volume": 289.64840499782554,
"volume_molar": 15.857304234603571,
"formula_full": "Er7 Te2 Ir2",
"formula_reduced": "Er7(TeIr)2",
"formula_anonymous": "A2B2C7",
"energy": -66.16760301,
"energy_per_atom": -6.015236637272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.16760301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0930331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.846000Z",
"spacegroup": 44
},
{
"id": "mp-1211748",
"created_at": "2022-09-04T14:39:12.171474Z",
"structure_string": "K6 Ta4 As2 S22\n1.0\n6.421676 7.315290 0.000000\n-6.421676 7.315290 0.000000\n0.000000 1.601676 9.529329\nK Ta As S\n6 4 2 22\ndirect\n0.908191 0.074522 0.076390 K\n0.074522 0.908191 0.576390 K\n0.539593 0.689765 0.667063 K\n0.689765 0.539593 0.167063 K\n0.301025 0.434815 0.332341 K\n0.434815 0.301025 0.832341 K\n0.340152 0.798797 0.054371 Ta\n0.798797 0.340152 0.554371 Ta\n0.467471 0.046443 0.238557 Ta\n0.046443 0.467471 0.738557 Ta\n0.683408 0.984817 0.501119 As\n0.984817 0.683408 0.001119 As\n0.367996 0.778664 0.307493 S\n0.778664 0.367996 0.807493 S\n0.674181 0.873064 0.306241 S\n0.873064 0.674181 0.806241 S\n0.569495 0.899375 0.028306 S\n0.899375 0.569495 0.528306 S\n0.948897 0.453758 0.357474 S\n0.453758 0.948897 0.857474 S\n0.218436 0.126483 0.295384 S\n0.126483 0.218436 0.795384 S\n0.459331 0.077961 0.491294 S\n0.077961 0.459331 0.991294 S\n0.165238 0.770851 0.259893 S\n0.770851 0.165238 0.759893 S\n0.420606 0.582847 0.001501 S\n0.582847 0.420606 0.501501 S\n0.572770 0.234309 0.150420 S\n0.234309 0.572770 0.650420 S\n0.273749 0.081108 0.090567 S\n0.081108 0.273749 0.590567 S\n0.835249 0.141415 0.406886 S\n0.141415 0.835249 0.906886 S\n",
"nsites": 34,
"nelements": 4,
"elements": [
"K",
"Ta",
"As",
"S"
],
"chemical_system": "As-K-S-Ta",
"density": 3.363809600858748,
"density_atomic": 0.03797577650285812,
"volume": 895.3075652696951,
"volume_molar": 15.85784759278527,
"formula_full": "K6 Ta4 As2 S22",
"formula_reduced": "K3Ta2AsS11",
"formula_anonymous": "AB2C3D11",
"energy": -193.70949861,
"energy_per_atom": -5.697338194411764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.64349861,
"band_gap": 1.8918,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.400000Z",
"spacegroup": 9
},
{
"id": "mp-1120762",
"created_at": "2022-09-04T14:48:23.322633Z",
"structure_string": "Cd2 S1\n1.0\n3.962670 0.000000 0.000000\n-1.981335 3.431773 0.000000\n0.000000 0.000000 5.809192\nCd S\n2 1\ndirect\n0.666667 0.333333 0.578735 Cd\n0.333333 0.666667 0.932717 Cd\n0.333333 0.666667 0.365705 S\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cd",
"S"
],
"chemical_system": "Cd-S",
"density": 5.399692565812861,
"density_atomic": 0.037975112056999424,
"volume": 78.99910856081468,
"volume_molar": 15.858125055591566,
"formula_full": "Cd2 S1",
"formula_reduced": "Cd2S",
"formula_anonymous": "AB2",
"energy": -7.082642719999999,
"energy_per_atom": -2.3608809066666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.579642720000001,
"band_gap": 0.6238999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:13.903000Z",
"spacegroup": 156
},
{
"id": "mp-1232128",
"created_at": "2022-09-04T14:45:38.564293Z",
"structure_string": "Lu8 Mg4 S16\n1.0\n7.092292 0.000000 0.000000\n-0.001541 8.193789 0.000000\n-1.215653 -2.074727 12.688040\nLu Mg S\n8 4 16\ndirect\n0.863806 0.299766 0.696720 Lu\n0.136194 0.700234 0.303280 Lu\n0.758063 0.126405 0.000437 Lu\n0.241937 0.873595 0.999563 Lu\n0.632041 0.445606 0.302075 Lu\n0.367959 0.554394 0.697925 Lu\n0.632483 0.955480 0.304838 Lu\n0.367517 0.044520 0.695162 Lu\n0.866834 0.799858 0.700188 Mg\n0.133166 0.200142 0.299812 Mg\n0.750947 0.623609 0.997310 Mg\n0.249053 0.376391 0.002690 Mg\n0.901933 0.351432 0.895426 S\n0.098067 0.648568 0.104574 S\n0.895488 0.846368 0.892378 S\n0.104512 0.153632 0.107622 S\n0.823230 0.218597 0.373223 S\n0.176770 0.781403 0.626777 S\n0.810534 0.718267 0.374767 S\n0.189466 0.281733 0.625233 S\n0.692958 0.024641 0.627246 S\n0.307042 0.975359 0.372754 S\n0.691889 0.539233 0.627778 S\n0.308111 0.460767 0.372222 S\n0.602033 0.900018 0.105274 S\n0.397967 0.099982 0.894726 S\n0.599191 0.403904 0.103436 S\n0.400809 0.596096 0.896564 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Lu",
"Mg",
"S"
],
"chemical_system": "Lu-Mg-S",
"density": 4.526665127025319,
"density_atomic": 0.03797450383866477,
"volume": 737.336822594402,
"volume_molar": 15.858379047123703,
"formula_full": "Lu8 Mg4 S16",
"formula_reduced": "Lu2MgS4",
"formula_anonymous": "AB2C4",
"energy": -164.25264954,
"energy_per_atom": -5.866166055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.20464954,
"band_gap": 2.7167000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.442000Z",
"spacegroup": 2
},
{
"id": "mp-1212863",
"created_at": "2022-09-04T14:45:41.152620Z",
"structure_string": "Dy10 Bi2 Pt4\n1.0\n-3.896544 3.896544 6.937603\n3.896544 -3.896544 6.937603\n3.896544 3.896544 -6.937603\nDy Bi Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Dy\n0.792672 0.292672 0.814174 Dy\n0.207328 0.707328 0.185826 Dy\n0.478498 0.978498 0.185826 Dy\n0.292672 0.478498 0.500000 Dy\n0.021502 0.207328 0.500000 Dy\n0.521502 0.021502 0.814174 Dy\n0.707328 0.521502 0.500000 Dy\n0.978498 0.792672 0.500000 Dy\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n0.138103 0.638103 0.776206 Pt\n0.861897 0.361897 0.223794 Pt\n0.638103 0.861897 0.500000 Pt\n0.361897 0.138103 0.500000 Pt\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Dy",
"Bi",
"Pt"
],
"chemical_system": "Bi-Dy-Pt",
"density": 11.126972858208566,
"density_atomic": 0.03797443998547406,
"volume": 421.3360356629433,
"volume_molar": 15.858405712641403,
"formula_full": "Dy10 Bi2 Pt4",
"formula_reduced": "Dy5BiPt2",
"formula_anonymous": "AB2C5",
"energy": -92.83000281,
"energy_per_atom": -5.801875175625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.83000281,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.334000Z",
"spacegroup": 140
},
{
"id": "mp-1205621",
"created_at": "2022-09-04T14:40:02.131694Z",
"structure_string": "Rb3 U1 F6\n1.0\n-3.663236 3.663236 4.905932\n3.663236 -3.663236 4.905932\n3.663236 3.663236 -4.905932\nRb U F\n3 1 6\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 U\n0.000000 0.306397 0.306397 F\n0.000000 0.693603 0.693603 F\n0.306397 0.000000 0.306397 F\n0.693603 0.000000 0.693603 F\n0.230380 0.230380 0.000000 F\n0.769620 0.769620 0.000000 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"U",
"F"
],
"chemical_system": "F-Rb-U",
"density": 3.836570779248774,
"density_atomic": 0.03797420472227056,
"volume": 263.33665373998855,
"volume_molar": 15.858503960895915,
"formula_full": "Rb3 U1 F6",
"formula_reduced": "Rb3UF6",
"formula_anonymous": "AB3C6",
"energy": -57.64817345,
"energy_per_atom": -5.764817345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.87617345,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5237373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.429000Z",
"spacegroup": 139
},
{
"id": "mp-1188416",
"created_at": "2022-09-04T14:46:53.961929Z",
"structure_string": "Tb6 In10\n1.0\n4.047532 -5.011934 0.000000\n4.047532 5.011934 0.000000\n0.000000 0.000000 10.385401\nTb In\n6 10\ndirect\n0.629920 0.629920 0.250000 Tb\n0.370080 0.370080 0.750000 Tb\n0.202899 0.797101 0.500000 Tb\n0.202899 0.797101 0.000000 Tb\n0.797101 0.202899 0.500000 Tb\n0.797101 0.202899 0.000000 Tb\n0.013520 0.013520 0.250000 In\n0.986480 0.986480 0.750000 In\n0.310735 0.310735 0.047305 In\n0.689265 0.689265 0.952695 In\n0.310735 0.310735 0.452695 In\n0.689265 0.689265 0.547305 In\n0.506003 0.070208 0.250000 In\n0.929792 0.493997 0.750000 In\n0.493997 0.929792 0.750000 In\n0.070208 0.506003 0.250000 In\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tb",
"In"
],
"chemical_system": "In-Tb",
"density": 8.282807244299088,
"density_atomic": 0.037972665407054955,
"volume": 421.35572598038783,
"volume_molar": 15.859146824286778,
"formula_full": "Tb6 In10",
"formula_reduced": "Tb3In5",
"formula_anonymous": "A3B5",
"energy": -62.77117937,
"energy_per_atom": -3.923198710625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.77117937,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001433,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.300000Z",
"spacegroup": 63
},
{
"id": "mp-27866",
"created_at": "2022-09-04T14:46:37.710453Z",
"structure_string": "Mo4 S8 Cl12\n1.0\n7.713848 0.000000 0.000000\n0.000000 6.252996 0.000000\n0.000000 5.890323 13.103526\nMo S Cl\n4 8 12\ndirect\n0.593334 0.701857 0.994828 Mo\n0.093334 0.298143 0.505172 Mo\n0.406666 0.298143 0.005172 Mo\n0.906666 0.701857 0.494828 Mo\n0.716671 0.314867 0.047931 S\n0.283329 0.685133 0.952069 S\n0.783329 0.314867 0.547931 S\n0.216671 0.685133 0.452069 S\n0.048934 0.658865 0.351483 S\n0.548934 0.341135 0.148517 S\n0.951066 0.341135 0.648517 S\n0.451066 0.658865 0.851483 S\n0.679035 0.764529 0.365122 Cl\n0.820965 0.764529 0.865122 Cl\n0.179035 0.235471 0.134878 Cl\n0.320965 0.235471 0.634878 Cl\n0.928308 0.141811 0.389527 Cl\n0.428308 0.858189 0.110473 Cl\n0.071692 0.858189 0.610473 Cl\n0.571692 0.141811 0.889527 Cl\n0.669504 0.775588 0.583701 Cl\n0.169504 0.224412 0.916299 Cl\n0.330496 0.224412 0.416299 Cl\n0.830496 0.775588 0.083701 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mo",
"S",
"Cl"
],
"chemical_system": "Cl-Mo-S",
"density": 2.799904257768423,
"density_atomic": 0.037972032085017135,
"volume": 632.0441304343528,
"volume_molar": 15.859411333364468,
"formula_full": "Mo4 S8 Cl12",
"formula_reduced": "MoS2Cl3",
"formula_anonymous": "AB2C3",
"energy": -126.23916598,
"energy_per_atom": -5.259965249166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.84716598,
"band_gap": 1.4385,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.818000Z",
"spacegroup": 14
},
{
"id": "mp-1207583",
"created_at": "2022-09-04T14:40:55.820434Z",
"structure_string": "Zr1 Pd3 F6\n1.0\n-2.950998 -4.305873 0.670335\n-4.444768 5.219762 -0.505458\n0.204010 1.769548 -7.860936\nZr Pd F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.839299 0.249730 0.856505 F\n0.160701 0.750270 0.143495 F\n0.997735 0.929157 0.766310 F\n0.002265 0.070843 0.233690 F\n0.611759 0.821600 0.981779 F\n0.388241 0.178400 0.018221 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zr",
"Pd",
"F"
],
"chemical_system": "F-Pd-Zr",
"density": 3.3070231930872236,
"density_atomic": 0.03797203151035635,
"volume": 263.35172499982355,
"volume_molar": 15.859411573377484,
"formula_full": "Zr1 Pd3 F6",
"formula_reduced": "ZrPd3F6",
"formula_anonymous": "AB3C6",
"energy": -55.99017036,
"energy_per_atom": -5.599017036,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.21817036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8803649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.832000Z",
"spacegroup": 2
},
{
"id": "mp-1027645",
"created_at": "2022-09-04T14:45:17.920627Z",
"structure_string": "Mo3 W1 S8\n1.0\n1.595729 -2.763885 0.000000\n1.595729 2.763885 0.000000\n0.000000 0.000000 35.827071\nMo W S\n3 1 8\ndirect\n0.333333 0.666667 0.093897 Mo\n0.333333 0.666667 0.469645 Mo\n0.666667 0.333333 0.281774 Mo\n0.666667 0.333333 0.657555 W\n0.333333 0.666667 0.325487 S\n0.333333 0.666667 0.701458 S\n0.666667 0.333333 0.050228 S\n0.666667 0.333333 0.425991 S\n0.666667 0.333333 0.137591 S\n0.666667 0.333333 0.513340 S\n0.333333 0.666667 0.238123 S\n0.333333 0.666667 0.613659 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-W",
"density": 3.8261979728915727,
"density_atomic": 0.03797176979814196,
"volume": 316.0242481135864,
"volume_molar": 15.859520880943181,
"formula_full": "Mo3 W1 S8",
"formula_reduced": "Mo3WS8",
"formula_anonymous": "AB3C8",
"energy": -92.83866162,
"energy_per_atom": -7.736555135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.81466162,
"band_gap": 1.2200000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.347000Z",
"spacegroup": 156
}
]
}