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=12113",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12111",
"results": [
{
"id": "mp-1219702",
"created_at": "2022-09-04T14:43:40.037188Z",
"structure_string": "Rb2 U2 O7\n1.0\n4.056941 0.000000 0.000000\n0.000000 7.023855 0.000000\n0.000000 2.326416 7.140233\nRb U O\n2 2 7\ndirect\n0.000000 0.500828 0.503674 Rb\n0.500000 0.000404 0.499495 Rb\n0.000000 0.980968 0.001360 U\n0.500000 0.511990 0.011017 U\n0.500000 0.583662 0.744519 O\n0.000000 0.090110 0.740514 O\n0.500000 0.421543 0.278121 O\n0.000000 0.899352 0.262348 O\n0.500000 0.847985 0.978604 O\n0.000000 0.612909 0.023532 O\n0.500000 0.195250 0.021816 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Rb",
"U",
"O"
],
"chemical_system": "O-Rb-U",
"density": 6.1943835355339045,
"density_atomic": 0.05406373827527247,
"volume": 203.46354785886405,
"volume_molar": 11.138964770318873,
"formula_full": "Rb2 U2 O7",
"formula_reduced": "Rb2U2O7",
"formula_anonymous": "A2B2C7",
"energy": -94.82858208,
"energy_per_atom": -8.62078018909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.01958208,
"band_gap": 1.5077,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.64e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.852000Z",
"spacegroup": 6
},
{
"id": "mp-1517980",
"created_at": "2022-09-04T14:43:40.045527Z",
"structure_string": "Eu2 Nb1 Bi1 O6\n1.0\n0.000000 -4.301891 -4.301891\n4.301891 0.000000 -4.301891\n4.301891 -4.301891 -0.000000\nEu Nb Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Nb\n-0.000000 0.000000 -0.000000 Bi\n0.733130 0.266870 0.266870 O\n0.266870 0.733130 0.733130 O\n0.733130 0.266870 0.733130 O\n0.266870 0.733130 0.266870 O\n0.733130 0.733130 0.266870 O\n0.266870 0.266870 0.733130 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Eu",
"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-Eu-Nb-O",
"density": 7.319158929854666,
"density_atomic": 0.06280464972876014,
"volume": 159.22387981125382,
"volume_molar": 9.588686165766928,
"formula_full": "Eu2 Nb1 Bi1 O6",
"formula_reduced": "Eu2NbBiO6",
"formula_anonymous": "ABC2D6",
"energy": -90.94887637,
"energy_per_atom": -9.094887637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.82687637,
"band_gap": 0.8025000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.732000Z",
"spacegroup": 225
},
{
"id": "mp-707366",
"created_at": "2022-09-04T14:43:40.055720Z",
"structure_string": "Nd4 H48 C8 N28 O52\n1.0\n6.718610 0.000000 0.000000\n0.000000 11.179652 0.000000\n0.000000 5.660033 19.977955\nNd H C N O\n4 48 8 28 52\ndirect\n0.751242 0.736226 0.634242 Nd\n0.251242 0.263774 0.865758 Nd\n0.248758 0.263774 0.365758 Nd\n0.748758 0.736226 0.134242 Nd\n0.220192 0.796757 0.610632 H\n0.720192 0.203243 0.889368 H\n0.779808 0.203243 0.389368 H\n0.279808 0.796757 0.110632 H\n0.120567 0.800495 0.540882 H\n0.620567 0.199505 0.959118 H\n0.879433 0.199505 0.459118 H\n0.379433 0.800495 0.040882 H\n0.524077 0.492786 0.722821 H\n0.024077 0.507214 0.777179 H\n0.475923 0.507214 0.277179 H\n0.975923 0.492786 0.222821 H\n0.415653 0.609919 0.735024 H\n0.915653 0.390081 0.764976 H\n0.584347 0.390081 0.264976 H\n0.084347 0.609919 0.235024 H\n0.319785 0.025347 0.740784 H\n0.819785 0.974653 0.759216 H\n0.680215 0.974653 0.259216 H\n0.180215 0.025347 0.240784 H\n0.401636 0.873473 0.767116 H\n0.901636 0.126527 0.732884 H\n0.598364 0.126527 0.232884 H\n0.098364 0.873473 0.267116 H\n0.308912 0.122152 0.623311 H\n0.808912 0.877848 0.876689 H\n0.691088 0.877848 0.376689 H\n0.191088 0.122152 0.123311 H\n0.332488 0.031451 0.567008 H\n0.832488 0.968549 0.932992 H\n0.667512 0.968549 0.432992 H\n0.167512 0.031451 0.067008 H\n0.256207 0.448093 0.580684 H\n0.756207 0.551907 0.919316 H\n0.743793 0.551907 0.419316 H\n0.243793 0.448093 0.080684 H\n0.202195 0.583171 0.604049 H\n0.702195 0.416829 0.895951 H\n0.797805 0.416829 0.395951 H\n0.297805 0.583171 0.104049 H\n0.982876 0.314186 0.576663 H\n0.482876 0.685814 0.923337 H\n0.017124 0.685814 0.423337 H\n0.517124 0.314186 0.076663 H\n0.759095 0.335754 0.614550 H\n0.259095 0.664246 0.885450 H\n0.240905 0.664246 0.385450 H\n0.740905 0.335754 0.114550 H\n0.385664 0.939713 0.665366 C\n0.885664 0.060287 0.834634 C\n0.614336 0.060287 0.334634 C\n0.114336 0.939713 0.165366 C\n0.970135 0.463473 0.616509 C\n0.470135 0.536527 0.883491 C\n0.029865 0.536527 0.383491 C\n0.529865 0.463473 0.116509 C\n0.374693 0.949547 0.728548 N\n0.874693 0.050453 0.771452 N\n0.625307 0.050453 0.271452 N\n0.125307 0.949547 0.228548 N\n0.346671 0.040403 0.614368 N\n0.846671 0.959597 0.885632 N\n0.653329 0.959597 0.385632 N\n0.153329 0.040403 0.114368 N\n0.159745 0.497687 0.601771 N\n0.659745 0.502313 0.898229 N\n0.840255 0.502313 0.398229 N\n0.340255 0.497687 0.101771 N\n0.906520 0.355222 0.606916 N\n0.406520 0.644778 0.893084 N\n0.093480 0.644778 0.393084 N\n0.593480 0.355222 0.106916 N\n0.813466 0.017744 0.574430 N\n0.313466 0.982256 0.925570 N\n0.186534 0.982256 0.425570 N\n0.686534 0.017744 0.074430 N\n0.930304 0.737220 0.772004 N\n0.430304 0.262780 0.727996 N\n0.069696 0.262780 0.227996 N\n0.569696 0.737220 0.272004 N\n0.601742 0.675620 0.509541 N\n0.101742 0.324380 0.990459 N\n0.398258 0.324380 0.490459 N\n0.898258 0.675620 0.009541 N\n0.745052 0.949892 0.538603 O\n0.245052 0.050108 0.961397 O\n0.254948 0.050108 0.461397 O\n0.754948 0.949892 0.038603 O\n0.844511 0.964007 0.636158 O\n0.344511 0.035993 0.863842 O\n0.155489 0.035993 0.363842 O\n0.655489 0.964007 0.136158 O\n0.848627 0.130805 0.550497 O\n0.348627 0.869195 0.949503 O\n0.151373 0.869195 0.449503 O\n0.651373 0.130805 0.050497 O\n0.762298 0.788640 0.753886 O\n0.262298 0.211360 0.746114 O\n0.237702 0.211360 0.246114 O\n0.737702 0.788640 0.253886 O\n0.008900 0.676593 0.733266 O\n0.508900 0.323407 0.766734 O\n0.991100 0.323407 0.266734 O\n0.491100 0.676593 0.233266 O\n0.014814 0.745423 0.823523 O\n0.514814 0.254577 0.676477 O\n0.985186 0.254577 0.176477 O\n0.485186 0.745423 0.323523 O\n0.784783 0.707242 0.511453 O\n0.284783 0.292758 0.988547 O\n0.215217 0.292758 0.488547 O\n0.715217 0.707242 0.011453 O\n0.491409 0.684972 0.558489 O\n0.991409 0.315028 0.941511 O\n0.508591 0.315028 0.441511 O\n0.008591 0.684972 0.058489 O\n0.534430 0.638060 0.463100 O\n0.034430 0.361940 0.036900 O\n0.465570 0.361940 0.536900 O\n0.965570 0.638060 0.963100 O\n0.432157 0.835897 0.653595 O\n0.932157 0.164103 0.846405 O\n0.567843 0.164103 0.346405 O\n0.067843 0.835897 0.153595 O\n0.851842 0.527695 0.642238 O\n0.351842 0.472305 0.857762 O\n0.148158 0.472305 0.357762 O\n0.648158 0.527695 0.142238 O\n0.097152 0.775397 0.589682 O\n0.597152 0.224603 0.910318 O\n0.902848 0.224603 0.410318 O\n0.402848 0.775397 0.089682 O\n0.524730 0.584076 0.710996 O\n0.024730 0.415924 0.789004 O\n0.475270 0.415924 0.289004 O\n0.975270 0.584076 0.210996 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Nd",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Nd-O",
"density": 2.1529895666757835,
"density_atomic": 0.09329734565060645,
"volume": 1500.5785965690009,
"volume_molar": 6.454782521415554,
"formula_full": "Nd4 H48 C8 N28 O52",
"formula_reduced": "NdH12C2N7O13",
"formula_anonymous": "AB2C7D12E13",
"energy": -894.5668020100001,
"energy_per_atom": -6.3897628715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -858.84280201,
"band_gap": 3.1387,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.599000Z",
"spacegroup": 14
},
{
"id": "mp-568470",
"created_at": "2022-09-04T14:43:40.057190Z",
"structure_string": "Zr1 Ni1 Sn1\n1.0\n0.000000 3.233674 3.233674\n3.233674 0.000000 3.233674\n3.233674 3.233674 0.000000\nZr Ni Sn\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Zr\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"Sn"
],
"chemical_system": "Ni-Sn-Zr",
"density": 6.596000898861215,
"density_atomic": 0.044361125350305876,
"volume": 67.62677854337423,
"volume_molar": 13.57526598445158,
"formula_full": "Zr1 Ni1 Sn1",
"formula_reduced": "ZrNiSn",
"formula_anonymous": "ABC",
"energy": -17.72149863,
"energy_per_atom": -5.90716621,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.72149863,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0411833,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.187000Z",
"spacegroup": 216
},
{
"id": "mp-973316",
"created_at": "2022-09-04T14:43:40.063256Z",
"structure_string": "Na2 Li6\n1.0\n3.245171 -5.620802 0.000000\n3.245171 5.620802 0.000000\n0.000000 0.000000 5.301354\nNa Li\n2 6\ndirect\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.750000 Na\n0.840349 0.159651 0.750000 Li\n0.319301 0.159651 0.750000 Li\n0.840349 0.680699 0.750000 Li\n0.159651 0.840349 0.250000 Li\n0.680699 0.840349 0.250000 Li\n0.159651 0.319301 0.250000 Li\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Na",
"Li"
],
"chemical_system": "Li-Na",
"density": 0.7523624696342363,
"density_atomic": 0.04136540803699096,
"volume": 193.39830983526167,
"volume_molar": 14.558398057175477,
"formula_full": "Na2 Li6",
"formula_reduced": "NaLi3",
"formula_anonymous": "AB3",
"energy": -13.70242311,
"energy_per_atom": -1.71280288875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.70242311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0146541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.079000Z",
"spacegroup": 194
},
{
"id": "mp-1203255",
"created_at": "2022-09-04T14:43:40.084179Z",
"structure_string": "U2 P2 H6 C4 O20\n1.0\n0.000000 -7.002918 0.000000\n-7.904550 0.000000 2.567683\n-0.031539 0.000000 -8.772889\nU P H C O\n2 2 6 4 20\ndirect\n0.038820 0.275827 0.078275 U\n0.538820 0.724173 0.921725 U\n0.551953 0.176515 0.123950 P\n0.051953 0.823485 0.876050 P\n0.640463 0.715765 0.420893 H\n0.140463 0.284235 0.579107 H\n0.459970 0.320178 0.400918 H\n0.959970 0.679822 0.599082 H\n0.698559 0.237150 0.379746 H\n0.198559 0.762850 0.620254 H\n0.676600 0.474498 0.340061 C\n0.176600 0.525502 0.659939 C\n0.592146 0.306243 0.331516 C\n0.092146 0.693757 0.668484 C\n0.035306 0.367588 0.914194 O\n0.535306 0.632412 0.085806 O\n0.025287 0.160755 0.225067 O\n0.525287 0.839245 0.774933 O\n0.043567 0.008298 0.879384 O\n0.543567 0.991702 0.120616 O\n0.359445 0.233036 0.068691 O\n0.859445 0.766964 0.931309 O\n0.716485 0.211847 0.023433 O\n0.216485 0.788153 0.976567 O\n0.184127 0.494951 0.236992 O\n0.684127 0.505049 0.763008 O\n0.831092 0.487015 0.273500 O\n0.331092 0.512985 0.726500 O\n0.577112 0.606313 0.422041 O\n0.077112 0.393687 0.577959 O\n0.055365 0.924787 0.387274 O\n0.555365 0.075213 0.612726 O\n0.244481 0.096037 0.541975 O\n0.744481 0.903963 0.458025 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"U",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-P-U",
"density": 3.115144028750026,
"density_atomic": 0.06993155997166929,
"volume": 486.1896404681105,
"volume_molar": 8.611477796919864,
"formula_full": "U2 P2 H6 C4 O20",
"formula_reduced": "UPH3(CO5)2",
"formula_anonymous": "ABC2D3E10",
"energy": -234.53415128,
"energy_per_atom": -6.898063272941177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.79415128,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.6553353,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.956000Z",
"spacegroup": 4
},
{
"id": "mp-3651",
"created_at": "2022-09-04T14:43:56.037353Z",
"structure_string": "Nd1 Si2 Rh2\n1.0\n-2.056355 2.056355 5.095495\n2.056355 -2.056355 5.095495\n2.056355 2.056355 -5.095495\nNd Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.624418 0.624418 0.000000 Si\n0.375582 0.375582 0.000000 Si\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Rh"
],
"chemical_system": "Nd-Rh-Si",
"density": 7.826581674291717,
"density_atomic": 0.05801328396218499,
"volume": 86.18715677704382,
"volume_molar": 10.380623796310918,
"formula_full": "Nd1 Si2 Rh2",
"formula_reduced": "Nd(SiRh)2",
"formula_anonymous": "AB2C2",
"energy": -35.64612294,
"energy_per_atom": -7.129224588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.78812294,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014975,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.346000Z",
"spacegroup": 139
},
{
"id": "mp-698360",
"created_at": "2022-09-04T14:43:40.025246Z",
"structure_string": "Hg4 H8 C24 N8 Cl16\n1.0\n10.978375 0.000000 0.000000\n0.000000 6.609039 0.000000\n0.000000 3.933122 20.596496\nHg H C N Cl\n4 8 24 8 16\ndirect\n0.265541 0.122882 0.168642 Hg\n0.765541 0.877118 0.331358 Hg\n0.734459 0.877118 0.831358 Hg\n0.234459 0.122882 0.668642 Hg\n0.734653 0.440599 0.949788 H\n0.234653 0.559401 0.550212 H\n0.265347 0.559401 0.050212 H\n0.765347 0.440599 0.449788 H\n0.349297 0.611442 0.665910 H\n0.849297 0.388558 0.834090 H\n0.650703 0.388558 0.334090 H\n0.150703 0.611442 0.165910 H\n0.751832 0.208252 0.042665 C\n0.251832 0.791748 0.457335 C\n0.248168 0.791748 0.957335 C\n0.748168 0.208252 0.542665 C\n0.740829 0.005812 0.050905 C\n0.240829 0.994188 0.449095 C\n0.259171 0.994188 0.949095 C\n0.759171 0.005812 0.550905 C\n0.763469 0.435342 0.056257 C\n0.263469 0.564658 0.443743 C\n0.236531 0.564658 0.943743 C\n0.736531 0.435342 0.556257 C\n0.475873 0.445453 0.767417 C\n0.975873 0.554547 0.732583 C\n0.524127 0.554547 0.232583 C\n0.024127 0.445453 0.267417 C\n0.448193 0.418733 0.827680 C\n0.948193 0.581267 0.672320 C\n0.551807 0.581267 0.172320 C\n0.051807 0.418733 0.327680 C\n0.554525 0.538794 0.653763 C\n0.054525 0.461206 0.846237 C\n0.445475 0.461206 0.346237 C\n0.945475 0.538794 0.153763 C\n0.748434 0.394382 0.999021 N\n0.248434 0.605618 0.500979 N\n0.251566 0.605618 0.000979 N\n0.751566 0.394382 0.499021 N\n0.521350 0.499806 0.709866 N\n0.021350 0.500194 0.790134 N\n0.478650 0.500194 0.290134 N\n0.978650 0.499806 0.209866 N\n0.267693 0.632988 0.158306 Cl\n0.767693 0.367012 0.341694 Cl\n0.732307 0.367012 0.841694 Cl\n0.232307 0.632988 0.658306 Cl\n0.402625 0.193200 0.079565 Cl\n0.902625 0.806800 0.420435 Cl\n0.597375 0.806800 0.920435 Cl\n0.097375 0.193200 0.579565 Cl\n0.076495 0.209274 0.088085 Cl\n0.576495 0.790726 0.411915 Cl\n0.923505 0.790726 0.911915 Cl\n0.423505 0.209274 0.588085 Cl\n0.202557 0.053009 0.278586 Cl\n0.702557 0.946991 0.221414 Cl\n0.797443 0.946991 0.721414 Cl\n0.297443 0.053009 0.778586 Cl\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Hg-N",
"density": 1.9756350388608164,
"density_atomic": 0.040149628625648054,
"volume": 1494.40983774558,
"volume_molar": 14.99924399338774,
"formula_full": "Hg4 H8 C24 N8 Cl16",
"formula_reduced": "HgH2C6(NCl2)2",
"formula_anonymous": "AB2C2D4E6",
"energy": -299.04822533,
"energy_per_atom": -4.984137088833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.90422533,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0120727,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.239000Z",
"spacegroup": 14
},
{
"id": "mp-743953",
"created_at": "2022-09-04T14:43:40.026588Z",
"structure_string": "Ca2 La8 Ti5 Cr5 O30\n1.0\n4.798355 -0.023773 2.732778\n1.576910 4.531951 2.734278\n-0.178840 -0.117319 27.618784\nCa La Ti Cr O\n2 8 5 5 30\ndirect\n0.251889 0.253289 0.047629 Ca\n0.748111 0.746711 0.352371 Ca\n0.246949 0.245595 0.252224 La\n0.753051 0.754405 0.147776 La\n0.252072 0.250805 0.450762 La\n0.249016 0.251271 0.649969 La\n0.748592 0.750614 0.550741 La\n0.251408 0.249386 0.849259 La\n0.750984 0.748729 0.750031 La\n0.747928 0.749195 0.949238 La\n0.998057 0.997211 0.000593 Ti\n0.000000 0.000000 0.200000 Ti\n0.504559 0.500078 0.099351 Ti\n0.001943 0.002789 0.399407 Ti\n0.495441 0.499922 0.300649 Ti\n0.999613 0.000728 0.599827 Cr\n0.501788 0.501916 0.499206 Cr\n0.000387 0.999272 0.800173 Cr\n0.500000 0.500000 0.700000 Cr\n0.498212 0.498084 0.900794 Cr\n0.190280 0.749990 0.061815 O\n0.312071 0.189025 0.151408 O\n0.753498 0.307669 0.037700 O\n0.252740 0.683434 0.163082 O\n0.684463 0.817992 0.050163 O\n0.183338 0.749198 0.263281 O\n0.816662 0.250802 0.136719 O\n0.315537 0.182008 0.349837 O\n0.747260 0.316566 0.236918 O\n0.246502 0.692331 0.362300 O\n0.687929 0.810975 0.248592 O\n0.181791 0.753056 0.463177 O\n0.809720 0.250010 0.338185 O\n0.322636 0.179500 0.548840 O\n0.752291 0.316960 0.435900 O\n0.250102 0.679130 0.563779 O\n0.686347 0.817488 0.450369 O\n0.178255 0.750151 0.664042 O\n0.822933 0.251253 0.535069 O\n0.322514 0.176516 0.750645 O\n0.750386 0.321448 0.635550 O\n0.249614 0.678552 0.764450 O\n0.677486 0.823484 0.649355 O\n0.177067 0.748747 0.864931 O\n0.821745 0.249849 0.735958 O\n0.313653 0.182512 0.949631 O\n0.749898 0.320870 0.836221 O\n0.247709 0.683040 0.964100 O\n0.677364 0.820500 0.851160 O\n0.818209 0.246944 0.936823 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ca",
"La",
"Ti",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-La-O-Ti",
"density": 5.958969076555379,
"density_atomic": 0.08265950125146668,
"volume": 604.8911406795213,
"volume_molar": 7.285479187298078,
"formula_full": "Ca2 La8 Ti5 Cr5 O30",
"formula_reduced": "Ca2La8Ti5Cr5O30",
"formula_anonymous": "A2B5C5D8E30",
"energy": -449.5275616,
"energy_per_atom": -8.990551232,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -418.9225616,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.7229297,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.659000Z",
"spacegroup": 2
},
{
"id": "mp-1216246",
"created_at": "2022-09-04T14:43:40.044302Z",
"structure_string": "Y1 Lu1 Th2 B16 Rh16\n1.0\n5.357848 0.000000 0.000000\n0.000000 5.359549 0.000000\n0.000000 0.000000 15.049196\nY Lu Th B Rh\n1 1 2 16 16\ndirect\n0.000000 0.500000 0.875156 Y\n0.500000 0.000000 0.124882 Lu\n0.500000 0.000000 0.625001 Th\n0.000000 0.500000 0.374960 Th\n0.331253 0.500000 0.198227 B\n0.333238 0.500000 0.702106 B\n0.668747 0.500000 0.198227 B\n0.666762 0.500000 0.702106 B\n0.500000 0.334504 0.450043 B\n0.500000 0.331247 0.951375 B\n0.500000 0.665496 0.450043 B\n0.500000 0.668753 0.951375 B\n0.166619 0.000000 0.297851 B\n0.168602 0.000000 0.801473 B\n0.833381 0.000000 0.297851 B\n0.831398 0.000000 0.801473 B\n0.000000 0.169163 0.049322 B\n0.000000 0.165525 0.549631 B\n0.000000 0.830837 0.049322 B\n0.000000 0.834475 0.549631 B\n0.751424 0.500000 0.052884 Rh\n0.750619 0.500000 0.553414 Rh\n0.248576 0.500000 0.052884 Rh\n0.249381 0.500000 0.553414 Rh\n0.500000 0.751910 0.299427 Rh\n0.500000 0.750761 0.804486 Rh\n0.500000 0.248090 0.299427 Rh\n0.500000 0.249239 0.804486 Rh\n0.749493 0.000000 0.446291 Rh\n0.747442 0.000000 0.948928 Rh\n0.250507 0.000000 0.446291 Rh\n0.252558 0.000000 0.948928 Rh\n0.000000 0.749716 0.195296 Rh\n0.000000 0.748683 0.699247 Rh\n0.000000 0.250284 0.195296 Rh\n0.000000 0.251317 0.699247 Rh\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Y",
"Lu",
"Th",
"B",
"Rh"
],
"chemical_system": "B-Lu-Rh-Th-Y",
"density": 9.788508451626367,
"density_atomic": 0.08330490391098738,
"volume": 432.1474284210996,
"volume_molar": 7.2290351195107965,
"formula_full": "Y1 Lu1 Th2 B16 Rh16",
"formula_reduced": "YLuTh2(BRh)16",
"formula_anonymous": "ABC2D16E16",
"energy": -271.1043943,
"energy_per_atom": -7.530677619444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.1043943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.671000Z",
"spacegroup": 25
},
{
"id": "mp-1225357",
"created_at": "2022-09-04T14:43:40.072564Z",
"structure_string": "Dy1 Al7 Fe5\n1.0\n-2.508499 4.318113 4.328803\n2.508499 -4.318113 4.328803\n2.508499 4.318113 -4.328803\nDy Al Fe\n1 7 5\ndirect\n0.004822 0.000000 0.004822 Dy\n0.659815 0.000000 0.659815 Al\n0.339310 0.000000 0.339310 Al\n0.334341 0.342697 0.991644 Al\n0.648946 0.657303 0.991644 Al\n0.774634 0.500000 0.274634 Al\n0.792976 0.288507 0.504469 Al\n0.215962 0.711493 0.504469 Al\n0.498952 0.498185 0.496105 Fe\n0.498952 0.002847 0.000767 Fe\n0.997920 0.997153 0.496105 Fe\n0.997920 0.501815 0.000767 Fe\n0.235449 0.500000 0.735449 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Dy",
"Al",
"Fe"
],
"chemical_system": "Al-Dy-Fe",
"density": 5.582958533418863,
"density_atomic": 0.06931186802978573,
"volume": 187.5580671756451,
"volume_molar": 8.688469855425158,
"formula_full": "Dy1 Al7 Fe5",
"formula_reduced": "DyAl7Fe5",
"formula_anonymous": "AB5C7",
"energy": -78.33149681,
"energy_per_atom": -6.025499754615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.33149681,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1800375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.392000Z",
"spacegroup": 44
},
{
"id": "mp-759073",
"created_at": "2022-09-04T14:43:40.134141Z",
"structure_string": "Na5 V12 O32\n1.0\n3.648294 7.476326 0.000000\n-3.648294 7.476326 0.000000\n0.000000 3.779415 11.785450\nNa V O\n5 12 32\ndirect\n0.124884 0.124884 0.681338 Na\n0.625560 0.625560 0.683551 Na\n0.375805 0.872540 0.318911 Na\n0.872540 0.375805 0.318911 Na\n0.090527 0.090527 0.050972 Na\n0.343813 0.343813 0.806155 V\n0.841759 0.841759 0.807840 V\n0.553935 0.053397 0.462001 V\n0.053397 0.553935 0.462001 V\n0.282334 0.282334 0.080338 V\n0.779888 0.779888 0.079961 V\n0.719707 0.221827 0.918127 V\n0.221827 0.719707 0.918127 V\n0.945834 0.945834 0.539707 V\n0.445773 0.445773 0.538971 V\n0.654148 0.155217 0.194604 V\n0.155217 0.654148 0.194604 V\n0.622866 0.122506 0.826486 O\n0.122506 0.622866 0.826486 O\n0.248894 0.248894 0.953828 O\n0.749648 0.749648 0.952090 O\n0.843176 0.843176 0.463224 O\n0.343456 0.343456 0.462500 O\n0.772100 0.772100 0.728401 O\n0.271325 0.271325 0.730357 O\n0.036861 0.538040 0.327733 O\n0.538040 0.036861 0.327733 O\n0.946988 0.447072 0.553723 O\n0.447072 0.946988 0.553723 O\n0.566827 0.067263 0.072941 O\n0.067263 0.566827 0.072941 O\n0.320828 0.824309 0.816780 O\n0.824309 0.320828 0.816780 O\n0.177838 0.177838 0.180178 O\n0.678760 0.678760 0.182355 O\n0.432244 0.432244 0.925914 O\n0.934598 0.934598 0.926909 O\n0.052684 0.052684 0.448055 O\n0.552646 0.552646 0.447658 O\n0.961740 0.961740 0.673915 O\n0.461641 0.461641 0.673836 O\n0.733119 0.224921 0.268689 O\n0.224921 0.733119 0.268689 O\n0.656159 0.156700 0.537883 O\n0.156700 0.656159 0.537883 O\n0.251910 0.750027 0.045631 O\n0.750027 0.251910 0.045631 O\n0.376142 0.376142 0.173345 O\n0.878267 0.878267 0.171751 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 3.1981245217246315,
"density_atomic": 0.07621524595446684,
"volume": 642.9159859862422,
"volume_molar": 7.901490947884362,
"formula_full": "Na5 V12 O32",
"formula_reduced": "Na5V12O32",
"formula_anonymous": "A5B12C32",
"energy": -389.39403643,
"energy_per_atom": -7.946817070000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.01003643,
"band_gap": 2.0484,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0271567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.833000Z",
"spacegroup": 8
}
]
}