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_magnetic&page=14",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12",
"results": [
{
"id": "mp-677292",
"created_at": "2022-09-04T14:42:21.889491Z",
"structure_string": "Cs6 Ca3 Al12 Si12 O48\n1.0\n12.235828 0.000000 0.000000\n0.018481 12.350666 0.000000\n0.102171 0.339129 12.546729\nCs Ca Al Si O\n6 3 12 12 48\ndirect\n0.493654 0.521029 0.032515 Cs\n0.992024 0.467518 0.455805 Cs\n0.510917 0.035818 0.495701 Cs\n0.758994 0.730831 0.521419 Cs\n0.213051 0.632433 0.623692 Cs\n0.900424 0.110928 0.908093 Cs\n0.190918 0.192822 0.772780 Ca\n0.819122 0.824383 0.796441 Ca\n0.164472 0.851017 0.828074 Ca\n0.633678 0.817081 0.018770 Al\n0.186222 0.630570 0.004955 Al\n0.000168 0.365688 0.179058 Al\n0.998793 0.808831 0.371876 Al\n0.808679 0.015023 0.623483 Al\n0.989795 0.187875 0.624906 Al\n0.189199 0.991171 0.620985 Al\n0.004588 0.813918 0.619852 Al\n0.632026 0.991100 0.827420 Al\n0.366436 0.004615 0.838549 Al\n0.015064 0.375463 0.818477 Al\n0.000002 0.636506 0.834511 Al\n0.818616 0.369029 0.996727 Si\n0.374651 0.190216 0.004811 Si\n0.806281 0.621629 0.014405 Si\n0.369843 0.819644 0.020477 Si\n0.375583 0.004623 0.189946 Si\n0.990697 0.619595 0.186934 Si\n0.628739 0.007077 0.189414 Si\n0.812860 0.001278 0.374281 Si\n0.002909 0.179068 0.373201 Si\n0.189676 0.997203 0.377337 Si\n0.631680 0.182833 0.997078 Si\n0.194723 0.373180 0.999345 Si\n0.503773 0.224581 0.993691 O\n0.771726 0.494589 0.991867 O\n0.310373 0.303831 0.017691 O\n0.692579 0.687179 0.023553 O\n0.233535 0.498201 0.980948 O\n0.302061 0.708127 0.031419 O\n0.649321 0.113468 0.109448 O\n0.882791 0.340800 0.104529 O\n0.116237 0.351593 0.099400 O\n0.646880 0.894105 0.132915 O\n0.355463 0.107323 0.106834 O\n0.871819 0.632681 0.125135 O\n0.087515 0.642121 0.101800 O\n0.360151 0.891185 0.129513 O\n0.500793 0.015146 0.237722 O\n0.995284 0.495615 0.234775 O\n0.007003 0.279000 0.290024 O\n0.291247 0.008534 0.289649 O\n0.993093 0.701896 0.284949 O\n0.707715 0.016504 0.292970 O\n0.897685 0.100385 0.349211 O\n0.115765 0.106945 0.365080 O\n0.873229 0.884491 0.364606 O\n0.116666 0.890464 0.361371 O\n0.755367 0.009858 0.492328 O\n0.992233 0.230901 0.490946 O\n0.997311 0.743975 0.501459 O\n0.251062 0.995888 0.494299 O\n0.865731 0.133847 0.665730 O\n0.100495 0.097471 0.649387 O\n0.900495 0.906011 0.641839 O\n0.138380 0.858821 0.649995 O\n0.268026 0.006403 0.738053 O\n0.035772 0.289027 0.711394 O\n0.973373 0.730965 0.731922 O\n0.708841 0.964409 0.712653 O\n0.496059 0.988631 0.794683 O\n0.023442 0.510747 0.783070 O\n0.662903 0.111801 0.895548 O\n0.894417 0.344466 0.892353 O\n0.137805 0.326528 0.889452 O\n0.692646 0.886536 0.908879 O\n0.331143 0.132695 0.896508 O\n0.879303 0.667857 0.911369 O\n0.125797 0.687155 0.886273 O\n0.314243 0.895721 0.922719 O\n0.707504 0.291662 0.994321 O\n0.495264 0.791069 0.994798 O\n",
"nsites": 81,
"nelements": 5,
"elements": [
"Cs",
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-Cs-O-Si",
"density": 2.054966432507226,
"density_atomic": 0.0427199524438185,
"volume": 1896.0695264472504,
"volume_molar": 14.096787134582573,
"formula_full": "Cs6 Ca3 Al12 Si12 O48",
"formula_reduced": "Cs2CaAl4(SiO4)4",
"formula_anonymous": "AB2C4D4E16",
"energy": -617.093795,
"energy_per_atom": -7.618441913580247,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.117795,
"band_gap": 2.7723,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.429000Z",
"spacegroup": 1
},
{
"id": "mp-560595",
"created_at": "2022-09-04T14:42:21.891200Z",
"structure_string": "Ca8 As4 Cl4 O16\n1.0\n6.410688 0.000000 0.000000\n0.000000 7.185246 0.000000\n0.000000 0.000000 11.175604\nCa As Cl O\n8 4 4 16\ndirect\n0.859933 0.976379 0.250000 Ca\n0.140067 0.023621 0.750000 Ca\n0.140067 0.476379 0.250000 Ca\n0.859933 0.523621 0.750000 Ca\n0.624435 0.250000 0.500000 Ca\n0.624435 0.250000 0.000000 Ca\n0.375565 0.750000 0.500000 Ca\n0.375565 0.750000 0.000000 Ca\n0.128982 0.250000 0.000000 As\n0.871018 0.750000 0.500000 As\n0.128982 0.250000 0.500000 As\n0.871018 0.750000 0.000000 As\n0.502412 0.700837 0.250000 Cl\n0.497588 0.200837 0.250000 Cl\n0.502412 0.799163 0.750000 Cl\n0.497588 0.299163 0.750000 Cl\n0.968691 0.263405 0.623830 O\n0.292607 0.066097 0.528558 O\n0.292607 0.433903 0.028558 O\n0.292607 0.433903 0.471442 O\n0.707393 0.566097 0.528558 O\n0.031309 0.736595 0.376170 O\n0.968691 0.236595 0.123830 O\n0.031309 0.763405 0.623830 O\n0.031309 0.736595 0.123830 O\n0.031309 0.763405 0.876170 O\n0.968691 0.236595 0.376170 O\n0.292607 0.066097 0.971442 O\n0.707393 0.933903 0.471442 O\n0.707393 0.566097 0.971442 O\n0.707393 0.933903 0.028558 O\n0.968691 0.263405 0.876170 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"As",
"Cl",
"O"
],
"chemical_system": "As-Ca-Cl-O",
"density": 3.28418571803811,
"density_atomic": 0.06216310391647594,
"volume": 514.7748098775132,
"volume_molar": 9.687644889951947,
"formula_full": "Ca8 As4 Cl4 O16",
"formula_reduced": "Ca2AsClO4",
"formula_anonymous": "ABC2D4",
"energy": -209.39092817,
"energy_per_atom": -6.5434665053125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.94292817,
"band_gap": 3.8089,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041029,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.530000Z",
"spacegroup": 57
},
{
"id": "mp-865046",
"created_at": "2022-09-04T14:42:21.528596Z",
"structure_string": "Li1 Pa1 Pt2\n1.0\n0.000000 3.350028 3.350028\n3.350028 0.000000 3.350028\n3.350028 3.350028 0.000000\nLi Pa Pt\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pa\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Pa",
"Pt"
],
"chemical_system": "Li-Pa-Pt",
"density": 13.871825441878409,
"density_atomic": 0.05319669910420026,
"volume": 75.19263539575844,
"volume_molar": 11.320515861715391,
"formula_full": "Li1 Pa1 Pt2",
"formula_reduced": "LiPaPt2",
"formula_anonymous": "ABC2",
"energy": -26.7493016,
"energy_per_atom": -6.6873254,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.7493016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006789,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.595000Z",
"spacegroup": 225
},
{
"id": "mp-686581",
"created_at": "2022-09-04T14:42:21.997027Z",
"structure_string": "In8 P12 Se36\n1.0\n-8.169138 0.000000 0.000000\n2.614010 10.983238 0.000000\n-0.438611 -1.850506 -17.886109\nIn P Se\n8 12 36\ndirect\n0.177225 0.654924 0.824095 In\n0.328048 0.156205 0.676954 In\n0.496778 0.679609 0.509497 In\n0.503222 0.320391 0.490503 In\n0.016504 0.179995 0.993246 In\n0.822775 0.345076 0.175905 In\n0.983496 0.820005 0.006754 In\n0.671952 0.843795 0.323046 In\n0.872137 0.477690 0.971118 P\n0.469002 0.523354 0.691640 P\n0.205398 0.465668 0.641532 P\n0.794602 0.534332 0.358468 P\n0.372297 0.967927 0.471123 P\n0.530998 0.476646 0.308360 P\n0.963763 0.027274 0.189736 P\n0.127863 0.522310 0.028882 P\n0.700519 0.980535 0.139625 P\n0.299481 0.019465 0.860375 P\n0.036237 0.972726 0.810264 P\n0.627703 0.032073 0.528877 P\n0.254475 0.700095 0.985536 Se\n0.911474 0.455802 0.850071 Se\n0.586970 0.367500 0.649762 Se\n0.735183 0.614686 0.018813 Se\n0.595564 0.701699 0.655251 Se\n0.439034 0.533879 0.813230 Se\n0.248271 0.459046 0.517051 Se\n0.080225 0.287542 0.677617 Se\n0.923941 0.387777 0.324205 Se\n0.076059 0.612223 0.675795 Se\n0.758802 0.200178 0.481505 Se\n0.919775 0.712458 0.322383 Se\n0.751729 0.540954 0.482949 Se\n0.410978 0.964660 0.349880 Se\n0.560966 0.466121 0.186770 Se\n0.404436 0.298301 0.344749 Se\n0.091275 0.880621 0.151536 Se\n0.264817 0.385314 0.981187 Se\n0.241167 0.115493 0.514520 Se\n0.413030 0.632500 0.350238 Se\n0.084379 0.211238 0.151514 Se\n0.934378 0.047838 0.311333 Se\n0.088526 0.544198 0.149929 Se\n0.745478 0.965406 0.015385 Se\n0.573418 0.801493 0.173951 Se\n0.745525 0.299905 0.014464 Se\n0.423123 0.871069 0.822029 Se\n0.576877 0.128931 0.177971 Se\n0.426582 0.198507 0.826049 Se\n0.254522 0.034594 0.984615 Se\n0.065622 0.952162 0.688667 Se\n0.915621 0.788762 0.848486 Se\n0.758833 0.884507 0.485480 Se\n0.908725 0.119379 0.848464 Se\n0.589022 0.035340 0.650120 Se\n0.241198 0.799822 0.518495 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
"In",
"P",
"Se"
],
"chemical_system": "In-P-Se",
"density": 4.276316543132887,
"density_atomic": 0.034895186738176695,
"volume": 1604.805855322557,
"volume_molar": 17.257797773615415,
"formula_full": "In8 P12 Se36",
"formula_reduced": "In2(PSe3)3",
"formula_anonymous": "A2B3C9",
"energy": -243.53948929,
"energy_per_atom": -4.348919451607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.54748929,
"band_gap": 0.7303000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0152199,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.732000Z",
"spacegroup": 2
},
{
"id": "mp-1030828",
"created_at": "2022-09-04T14:42:21.674563Z",
"structure_string": "Mg6 Si1 B1 O8\n1.0\n8.676107 0.000000 0.000000\n-0.000000 4.246759 0.000000\n0.000000 0.000000 4.246759\nMg Si B O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249355 0.000000 0.500000 Mg\n0.750645 0.000000 0.500000 Mg\n0.249355 0.500000 -0.000000 Mg\n0.750645 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Si\n0.000000 0.500000 0.500000 B\n0.247031 -0.000000 -0.000000 O\n0.752969 0.000000 0.000000 O\n0.260462 0.500000 0.500000 O\n0.739538 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": [
"Mg",
"Si",
"B",
"O"
],
"chemical_system": "B-Mg-O-Si",
"density": 3.3186922770726954,
"density_atomic": 0.10225389303556895,
"volume": 156.4732600883412,
"volume_molar": 5.889399983925505,
"formula_full": "Mg6 Si1 B1 O8",
"formula_reduced": "Mg6SiBO8",
"formula_anonymous": "ABC6D8",
"energy": -98.00899295,
"energy_per_atom": -6.125562059375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.51299295,
"band_gap": 0.1007999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.909000Z",
"spacegroup": 123
},
{
"id": "mp-1225703",
"created_at": "2022-09-04T14:42:21.908653Z",
"structure_string": "Cu4 I3 Cl1\n1.0\n3.976947 0.000000 0.000000\n0.000000 5.594218 0.000000\n0.000000 0.000000 7.922055\nCu I Cl\n4 3 1\ndirect\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.755300 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.244700 Cu\n0.500000 0.000000 0.242895 I\n0.000000 0.500000 0.500000 I\n0.500000 0.000000 0.757105 I\n0.000000 0.500000 0.000000 Cl\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cu",
"I",
"Cl"
],
"chemical_system": "Cl-Cu-I",
"density": 6.315735504856599,
"density_atomic": 0.045390288611975256,
"volume": 176.2491547121243,
"volume_molar": 13.267465231342872,
"formula_full": "Cu4 I3 Cl1",
"formula_reduced": "Cu4I3Cl",
"formula_anonymous": "AB3C4",
"energy": -24.35296198,
"energy_per_atom": -3.0441202475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.60196198,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.292000Z",
"spacegroup": 47
},
{
"id": "mp-1379381",
"created_at": "2022-09-04T14:42:21.533245Z",
"structure_string": "Si8 W4 O28\n1.0\n3.973171 8.610957 0.000000\n-3.973171 8.610957 0.000000\n0.000000 5.650557 8.713360\nSi W O\n8 4 28\ndirect\n0.527082 0.134321 0.658690 Si\n0.134321 0.527082 0.158690 Si\n0.534210 0.190274 0.109542 Si\n0.190274 0.534210 0.609542 Si\n0.865679 0.472918 0.841310 Si\n0.465790 0.809726 0.890458 Si\n0.809726 0.465790 0.390458 Si\n0.472918 0.865679 0.341310 Si\n0.794003 0.205997 0.750000 W\n0.205997 0.794003 0.250000 W\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.886982 0.259854 0.373520 O\n0.955373 0.922230 0.394423 O\n0.428468 0.733497 0.085267 O\n0.922230 0.955373 0.894423 O\n0.257563 0.908431 0.333765 O\n0.011512 0.510475 0.671837 O\n0.733497 0.428468 0.585267 O\n0.091569 0.742437 0.166235 O\n0.988488 0.489525 0.328163 O\n0.628881 0.643832 0.318838 O\n0.044627 0.077770 0.605577 O\n0.742437 0.091569 0.666235 O\n0.489525 0.988488 0.828163 O\n0.259854 0.886982 0.873520 O\n0.643832 0.628881 0.818838 O\n0.908431 0.257563 0.833765 O\n0.895738 0.430198 0.992068 O\n0.371119 0.356168 0.681162 O\n0.569802 0.104262 0.507932 O\n0.356168 0.371119 0.181162 O\n0.510475 0.011512 0.171837 O\n0.077770 0.044627 0.105577 O\n0.430198 0.895738 0.492068 O\n0.571532 0.266503 0.914733 O\n0.104262 0.569802 0.007932 O\n0.266503 0.571532 0.414733 O\n0.740146 0.113018 0.126480 O\n0.113018 0.740146 0.626480 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Si",
"W",
"O"
],
"chemical_system": "O-Si-W",
"density": 3.9215324331546197,
"density_atomic": 0.06708967075500702,
"volume": 596.2169667826955,
"volume_molar": 8.976256243664093,
"formula_full": "Si8 W4 O28",
"formula_reduced": "Si2WO7",
"formula_anonymous": "AB2C7",
"energy": -332.61603120000007,
"energy_per_atom": -8.315400780000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.6280312,
"band_gap": 0.6284000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.121000Z",
"spacegroup": 15
},
{
"id": "mp-1519083",
"created_at": "2022-09-04T14:42:21.919152Z",
"structure_string": "Ba4 Ce4 Nb4 In4 O24\n1.0\n8.570967 0.000000 0.000000\n0.000000 8.598259 0.000000\n0.000000 0.000000 8.592250\nBa Ce Nb In O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.750000 0.250000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.250000 Nb\n0.750000 0.250000 0.750000 Nb\n0.250000 0.750000 0.750000 Nb\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 -0.000000 In\n0.500000 0.000000 -0.000000 In\n-0.000000 0.000000 0.500000 In\n0.014004 0.232598 0.250372 O\n0.985996 0.767402 0.250372 O\n0.985996 0.232598 0.749628 O\n0.014004 0.767402 0.749628 O\n0.267046 0.014457 0.247897 O\n0.267046 0.985543 0.752103 O\n0.732954 0.985543 0.247897 O\n0.732954 0.014457 0.752103 O\n0.230770 0.250883 0.013323 O\n0.769230 0.250883 0.986677 O\n0.230770 0.749117 0.986677 O\n0.769230 0.749117 0.013323 O\n0.485996 0.267402 0.249628 O\n0.514004 0.732598 0.249628 O\n0.514004 0.267402 0.750372 O\n0.485996 0.732598 0.750372 O\n0.232954 0.485543 0.252103 O\n0.232954 0.514457 0.747897 O\n0.767046 0.514457 0.252103 O\n0.767046 0.485543 0.747897 O\n0.269230 0.249117 0.486677 O\n0.730770 0.249117 0.513323 O\n0.269230 0.750883 0.513323 O\n0.730770 0.750883 0.486677 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"Nb",
"In",
"O"
],
"chemical_system": "Ba-Ce-In-Nb-O",
"density": 6.096216441829306,
"density_atomic": 0.06317027108745388,
"volume": 633.2092503548607,
"volume_molar": 9.533188090427627,
"formula_full": "Ba4 Ce4 Nb4 In4 O24",
"formula_reduced": "BaCeNbInO6",
"formula_anonymous": "ABCDE6",
"energy": -321.61435692,
"energy_per_atom": -8.040358923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.12635692,
"band_gap": 0.4042000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.469000Z",
"spacegroup": 48
},
{
"id": "mp-1112603",
"created_at": "2022-09-04T14:42:21.923248Z",
"structure_string": "Cs2 Hg1 As1 F6\n1.0\n0.000000 4.828853 4.828853\n4.828853 0.000000 4.828853\n4.828853 4.828853 0.000000\nCs Hg As F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.796640 0.203360 0.203360 F\n0.203360 0.203360 0.796640 F\n0.203360 0.796640 0.796640 F\n0.203360 0.796640 0.203360 F\n0.796640 0.203360 0.796640 F\n0.796640 0.796640 0.203360 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Hg",
"As",
"F"
],
"chemical_system": "As-Cs-F-Hg",
"density": 4.832099626894354,
"density_atomic": 0.04440563142924235,
"volume": 225.19666263353076,
"volume_molar": 13.561660010613547,
"formula_full": "Cs2 Hg1 As1 F6",
"formula_reduced": "Cs2HgAsF6",
"formula_anonymous": "ABC2D6",
"energy": -42.37512848,
"energy_per_atom": -4.237512848,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.60312848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.165000Z",
"spacegroup": 225
},
{
"id": "mp-1507",
"created_at": "2022-09-04T14:42:21.925538Z",
"structure_string": "Hg2 Te2\n1.0\n2.992518 -3.466929 0.000000\n2.992518 3.466929 0.000000\n0.000000 0.000000 5.798157\nHg Te\n2 2\ndirect\n0.343050 0.656950 0.250000 Hg\n0.656950 0.343050 0.750000 Hg\n0.784809 0.215191 0.250000 Te\n0.215191 0.784809 0.750000 Te\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"Te"
],
"chemical_system": "Hg-Te",
"density": 9.059469170947605,
"density_atomic": 0.033247447257491604,
"volume": 120.3099885841216,
"volume_molar": 18.113092152189335,
"formula_full": "Hg2 Te2",
"formula_reduced": "HgTe",
"formula_anonymous": "AB",
"energy": -7.73557864,
"energy_per_atom": -1.93389466,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.89157864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002294,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.672000Z",
"spacegroup": 63
},
{
"id": "mp-1216022",
"created_at": "2022-09-04T14:42:21.931168Z",
"structure_string": "Y1 Er1 Al6 B8 O24\n1.0\n9.354663 0.000000 0.000000\n0.000000 5.920814 0.000000\n0.000000 2.938707 6.638779\nY Er Al B O\n1 1 6 8 24\ndirect\n0.000052 0.000000 0.000000 Y\n0.500006 0.000000 0.500000 Er\n0.777680 0.555914 0.777713 Al\n0.278012 0.555422 0.278002 Al\n0.278012 0.444578 0.721998 Al\n0.777680 0.444086 0.222287 Al\n0.944292 0.000000 0.500000 Al\n0.444273 0.000000 0.000000 Al\n0.221806 0.943225 0.721110 B\n0.721247 0.942892 0.221931 B\n0.221806 0.056775 0.278890 B\n0.721247 0.057108 0.778069 B\n0.556828 0.500000 0.500000 B\n0.057057 0.500000 0.000000 B\n0.999998 0.500000 0.500000 B\n0.499999 0.500000 0.000000 B\n0.925621 0.351375 0.425672 O\n0.425728 0.351309 0.925671 O\n0.925621 0.648625 0.574328 O\n0.425728 0.648691 0.074329 O\n0.148636 0.500000 0.500000 O\n0.648661 0.500000 0.000000 O\n0.075684 0.971173 0.703368 O\n0.575029 0.971563 0.204960 O\n0.300806 0.219847 0.329292 O\n0.799359 0.221066 0.828179 O\n0.624209 0.370130 0.404553 O\n0.124904 0.372255 0.903622 O\n0.300806 0.780153 0.670708 O\n0.799359 0.778934 0.171821 O\n0.624209 0.629870 0.595447 O\n0.124904 0.627745 0.096378 O\n0.075684 0.028827 0.296632 O\n0.575029 0.028437 0.795040 O\n0.795788 0.091358 0.295625 O\n0.295612 0.091420 0.795767 O\n0.795788 0.908642 0.704375 O\n0.295612 0.908580 0.204233 O\n0.408565 0.500000 0.500000 O\n0.908659 0.500000 0.000000 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Y",
"Er",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Er-O-Y",
"density": 4.012566875331651,
"density_atomic": 0.1087832964168225,
"volume": 367.70351071852895,
"volume_molar": 5.535905748732875,
"formula_full": "Y1 Er1 Al6 B8 O24",
"formula_reduced": "YErAl6(BO3)8",
"formula_anonymous": "ABC6D8E24",
"energy": -335.65579861,
"energy_per_atom": -8.391394965249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.16779861,
"band_gap": 5.398100000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011574,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.082000Z",
"spacegroup": 3
},
{
"id": "mp-1209877",
"created_at": "2022-09-04T14:42:22.328992Z",
"structure_string": "Nd6 Ta2 Cl6 O12\n1.0\n4.747553 -8.223003 0.000000\n4.747553 8.223003 0.000000\n0.000000 0.000000 5.322892\nNd Ta Cl O\n6 2 6 12\ndirect\n0.403660 0.089790 0.250000 Nd\n0.596340 0.910210 0.750000 Nd\n0.910210 0.313870 0.250000 Nd\n0.089790 0.686130 0.750000 Nd\n0.686130 0.596340 0.250000 Nd\n0.313870 0.403660 0.750000 Nd\n0.333333 0.666667 0.250000 Ta\n0.666667 0.333333 0.750000 Ta\n0.190117 0.240404 0.250000 Cl\n0.809883 0.759596 0.750000 Cl\n0.759596 0.949713 0.250000 Cl\n0.240404 0.050287 0.750000 Cl\n0.050287 0.809883 0.250000 Cl\n0.949713 0.190117 0.750000 Cl\n0.156971 0.521453 0.012131 O\n0.843029 0.478547 0.987869 O\n0.478547 0.635519 0.012131 O\n0.843029 0.478547 0.512131 O\n0.521453 0.364481 0.987869 O\n0.156971 0.521453 0.487869 O\n0.364481 0.843029 0.012131 O\n0.521453 0.364481 0.512131 O\n0.635519 0.156971 0.987869 O\n0.478547 0.635519 0.487869 O\n0.635519 0.156971 0.512131 O\n0.364481 0.843029 0.487869 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Nd",
"Ta",
"Cl",
"O"
],
"chemical_system": "Cl-Nd-O-Ta",
"density": 6.520890604128507,
"density_atomic": 0.06255981090023179,
"volume": 415.60227925662844,
"volume_molar": 9.626213176385555,
"formula_full": "Nd6 Ta2 Cl6 O12",
"formula_reduced": "Nd3Ta(ClO2)3",
"formula_anonymous": "AB3C3D6",
"energy": -204.5001283,
"energy_per_atom": -7.86538955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.2561283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9839449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.145000Z",
"spacegroup": 176
}
]
}