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=27",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=25",
"results": [
{
"id": "mp-1196276",
"created_at": "2022-09-04T14:39:05.944609Z",
"structure_string": "Ca8 As8 H8 O40\n1.0\n-6.829073 0.000000 0.000000\n0.000000 0.000000 -7.932736\n0.000000 -16.322874 0.000000\nCa As H O\n8 8 8 40\ndirect\n0.872887 0.682658 0.047594 Ca\n0.627113 0.817342 0.547594 Ca\n0.372887 0.817342 0.952406 Ca\n0.127113 0.682658 0.452406 Ca\n0.127113 0.317342 0.952406 Ca\n0.372887 0.182658 0.452406 Ca\n0.627113 0.182658 0.047594 Ca\n0.872887 0.317342 0.547594 Ca\n0.871574 0.065581 0.386429 As\n0.628426 0.434419 0.886429 As\n0.371574 0.434419 0.613571 As\n0.128426 0.065581 0.113571 As\n0.128426 0.934419 0.613571 As\n0.371574 0.565581 0.113571 As\n0.628426 0.565581 0.386429 As\n0.871574 0.934419 0.886429 As\n0.678618 0.241578 0.313085 H\n0.821382 0.258422 0.813085 H\n0.178618 0.258422 0.686915 H\n0.321382 0.241578 0.186915 H\n0.321382 0.758422 0.686915 H\n0.178618 0.741578 0.186915 H\n0.821382 0.741578 0.313085 H\n0.678618 0.758422 0.813085 H\n0.699381 0.058377 0.464094 O\n0.800619 0.441623 0.964094 O\n0.199381 0.441623 0.535906 O\n0.300619 0.058377 0.035906 O\n0.300619 0.941623 0.535906 O\n0.199381 0.558377 0.035906 O\n0.800619 0.558377 0.464094 O\n0.699381 0.941623 0.964094 O\n0.039120 0.207111 0.425068 O\n0.460881 0.292889 0.925068 O\n0.539119 0.292889 0.574932 O\n0.960881 0.207111 0.074932 O\n0.960881 0.792889 0.574932 O\n0.539119 0.707111 0.074932 O\n0.460881 0.707111 0.425068 O\n0.039120 0.792889 0.925068 O\n0.968979 0.873356 0.364913 O\n0.531021 0.626644 0.864913 O\n0.468979 0.626644 0.635087 O\n0.031021 0.873356 0.135087 O\n0.031021 0.126644 0.635087 O\n0.468979 0.373356 0.135087 O\n0.531021 0.373356 0.364913 O\n0.968979 0.126644 0.864913 O\n0.760368 0.140263 0.296689 O\n0.739632 0.359737 0.796689 O\n0.260368 0.359737 0.703311 O\n0.239632 0.140263 0.203311 O\n0.239632 0.859737 0.703311 O\n0.260368 0.640263 0.203311 O\n0.739632 0.640263 0.296689 O\n0.760368 0.859737 0.796689 O\n0.887934 0.461524 0.159006 O\n0.612066 0.038476 0.659006 O\n0.387934 0.038476 0.840994 O\n0.112066 0.461524 0.340994 O\n0.112066 0.538476 0.840994 O\n0.387934 0.961524 0.340994 O\n0.612066 0.961524 0.159006 O\n0.887934 0.538476 0.659006 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"As",
"H",
"O"
],
"chemical_system": "As-Ca-H-O",
"density": 2.9445832051355287,
"density_atomic": 0.07237666860976238,
"volume": 884.2628602467547,
"volume_molar": 8.320555333197133,
"formula_full": "Ca8 As8 H8 O40",
"formula_reduced": "CaAsHO5",
"formula_anonymous": "ABCD5",
"energy": -387.613265,
"energy_per_atom": -6.056457265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.133265,
"band_gap": 0.9602,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0005493,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.698000Z",
"spacegroup": 60
},
{
"id": "mp-1227638",
"created_at": "2022-09-04T14:39:05.945291Z",
"structure_string": "Ba2 Ti4 Fe8 O22\n1.0\n5.178383 2.988569 0.000000\n-5.178383 2.988569 0.000000\n0.000000 0.059536 13.333892\nBa Ti Fe O\n2 4 8 22\ndirect\n0.666217 0.333783 0.750000 Ba\n0.333783 0.666217 0.250000 Ba\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.667121 0.332879 0.250000 Ti\n0.332879 0.667121 0.750000 Ti\n0.003369 0.001732 0.859163 Fe\n0.996631 0.998268 0.140837 Fe\n0.001732 0.003369 0.359163 Fe\n0.998268 0.996631 0.640837 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.661870 0.323810 0.411736 O\n0.338130 0.676190 0.588264 O\n0.323810 0.661870 0.911736 O\n0.676190 0.338130 0.088264 O\n0.348343 0.174409 0.919960 O\n0.834118 0.651328 0.920092 O\n0.834422 0.183020 0.920052 O\n0.651657 0.825591 0.080040 O\n0.165882 0.348672 0.079908 O\n0.165578 0.816980 0.079948 O\n0.651328 0.834118 0.420092 O\n0.174409 0.348343 0.419960 O\n0.183020 0.834422 0.420052 O\n0.348672 0.165882 0.579908 O\n0.825591 0.651657 0.580040 O\n0.816980 0.165578 0.579948 O\n0.689385 0.845017 0.751633 O\n0.154983 0.310615 0.748367 O\n0.154533 0.845467 0.750000 O\n0.310615 0.154983 0.248367 O\n0.845017 0.689385 0.251633 O\n0.845467 0.154533 0.250000 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Ti",
"density": 5.089207906705203,
"density_atomic": 0.08722844217046846,
"volume": 412.70942257166604,
"volume_molar": 6.903872876958038,
"formula_full": "Ba2 Ti4 Fe8 O22",
"formula_reduced": "BaTi2Fe4O11",
"formula_anonymous": "AB2C4D11",
"energy": -300.2716961,
"energy_per_atom": -8.340880447222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.1096961,
"band_gap": 1.6364,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.009658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.414000Z",
"spacegroup": 15
},
{
"id": "mp-1048748",
"created_at": "2022-09-04T14:39:05.946609Z",
"structure_string": "Sr4 Y2 W4 O14\n1.0\n-2.788640 2.927308 13.353008\n2.788640 -2.927308 13.353008\n2.788640 2.927308 -13.353008\nSr Y W O\n4 2 4 14\ndirect\n0.770036 0.710642 0.854015 Sr\n0.143373 0.289358 0.059394 Sr\n0.643373 0.583979 0.854015 Sr\n0.270036 0.416021 0.059394 Sr\n0.517696 0.500000 0.017696 Y\n0.017696 0.000000 0.017696 Y\n0.450218 0.928833 0.523125 W\n0.594292 0.071167 0.521385 W\n0.094292 0.572907 0.523125 W\n0.950218 0.427093 0.521385 W\n0.979275 0.545500 0.024775 O\n0.479275 0.454500 0.433775 O\n0.211277 0.197645 0.515368 O\n0.317723 0.802355 0.013631 O\n0.817723 0.804092 0.515368 O\n0.711277 0.195908 0.013631 O\n0.726941 0.691386 0.525545 O\n0.834159 0.308614 0.035555 O\n0.334159 0.298604 0.525545 O\n0.226941 0.701396 0.035555 O\n0.920882 0.386885 0.595779 O\n0.208894 0.613115 0.533997 O\n0.708894 0.174897 0.595779 O\n0.420882 0.825103 0.533997 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Y",
"W",
"O"
],
"chemical_system": "O-Sr-W-Y",
"density": 5.665626430134609,
"density_atomic": 0.055044162590811054,
"volume": 436.0135365926433,
"volume_molar": 10.940562044276286,
"formula_full": "Sr4 Y2 W4 O14",
"formula_reduced": "Sr2YW2O7",
"formula_anonymous": "AB2C2D7",
"energy": -198.51239149,
"energy_per_atom": -8.271349645416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.14239149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0188886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.266000Z",
"spacegroup": 46
},
{
"id": "mp-1206916",
"created_at": "2022-09-04T14:39:05.955421Z",
"structure_string": "Tl2 Fe1 S2\n1.0\n6.233084 0.000000 0.000000\n0.000000 6.233084 0.000000\n-3.116542 -3.116542 4.043655\nTl Fe S\n2 1 2\ndirect\n0.250000 0.750000 0.500000 Tl\n0.750000 0.250000 0.500000 Tl\n0.000000 0.000000 0.000000 Fe\n0.262908 0.262908 0.525817 S\n0.737092 0.737092 0.474183 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tl",
"Fe",
"S"
],
"chemical_system": "Fe-S-Tl",
"density": 5.588722218281918,
"density_atomic": 0.03182657831222659,
"volume": 157.10139968389834,
"volume_molar": 18.921734849789107,
"formula_full": "Tl2 Fe1 S2",
"formula_reduced": "Tl2FeS2",
"formula_anonymous": "AB2C2",
"energy": -22.2534403,
"energy_per_atom": -4.45068806,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.2474403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6550986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.466000Z",
"spacegroup": 139
},
{
"id": "mp-1077071",
"created_at": "2022-09-04T14:39:05.973715Z",
"structure_string": "Gd1 Co5\n1.0\n2.470196 -4.278505 0.000000\n2.470196 4.278505 0.000000\n0.000000 0.000000 3.942933\nGd Co\n1 5\ndirect\n0.000000 0.000000 0.000000 Gd\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Gd",
"Co"
],
"chemical_system": "Co-Gd",
"density": 9.00396794272367,
"density_atomic": 0.07199103200768407,
"volume": 83.34371424706873,
"volume_molar": 8.365126310951089,
"formula_full": "Gd1 Co5",
"formula_reduced": "GdCo5",
"formula_anonymous": "AB5",
"energy": -50.0548349,
"energy_per_atom": -8.342472483333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.0548349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0615035,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.775000Z",
"spacegroup": 191
},
{
"id": "mp-1234281",
"created_at": "2022-09-04T14:39:05.533495Z",
"structure_string": "Ca1 Mn6 O5 F7\n1.0\n-4.410763 4.719089 3.070494\n0.858115 5.758449 -3.230321\n-5.161013 -0.838061 -3.037371\nCa Mn O F\n1 6 5 7\ndirect\n0.650718 0.847699 0.359955 Ca\n0.842843 0.590459 0.757339 Mn\n0.672834 0.357577 0.331804 Mn\n0.320494 0.623555 0.746563 Mn\n0.159313 0.312477 0.322926 Mn\n0.496488 0.078677 0.954788 Mn\n0.993248 0.041935 0.943756 Mn\n0.611320 0.584754 0.592975 O\n0.971146 0.246072 0.187608 O\n0.708476 0.102689 0.093139 O\n0.021968 0.764080 0.832074 O\n0.355368 0.046190 0.246179 O\n0.653768 0.066428 0.642561 F\n0.331073 0.392537 0.984441 F\n0.303580 0.966240 0.826459 F\n0.353080 0.407473 0.459752 F\n0.651131 0.616665 0.087268 F\n0.002936 0.271959 0.680828 F\n0.983548 0.609616 0.387084 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"O",
"F"
],
"chemical_system": "Ca-F-Mn-O",
"density": 3.5955199504424664,
"density_atomic": 0.07060363838812136,
"volume": 269.1079444879803,
"volume_molar": 8.529504849162546,
"formula_full": "Ca1 Mn6 O5 F7",
"formula_reduced": "CaMn6O5F7",
"formula_anonymous": "AB5C6D7",
"energy": -143.86770531,
"energy_per_atom": -7.571984489999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.19070531,
"band_gap": 0.4319999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0001531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.115000Z",
"spacegroup": 1
},
{
"id": "mp-1096750",
"created_at": "2022-09-04T14:39:06.303671Z",
"structure_string": "Zr1 In1 Ru2\n1.0\n-4.939129 5.579915 7.581532\n4.939129 -5.579915 7.581532\n4.939129 5.579915 -7.581532\nZr In Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 In\n0.000000 0.227659 0.227659 Ru\n0.000000 0.772341 0.772341 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"In",
"Ru"
],
"chemical_system": "In-Ru-Zr",
"density": 0.8109760535259312,
"density_atomic": 0.004785916036483913,
"volume": 835.7856614088647,
"volume_molar": 125.83047245484707,
"formula_full": "Zr1 In1 Ru2",
"formula_reduced": "ZrInRu2",
"formula_anonymous": "ABC2",
"energy": -19.02771277,
"energy_per_atom": -4.7569281925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.02771277,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5382794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.189000Z",
"spacegroup": 71
},
{
"id": "mp-1214685",
"created_at": "2022-09-04T14:39:06.203482Z",
"structure_string": "Ba4 H8 S20 O24\n1.0\n5.408397 0.000000 0.000000\n0.000000 10.261740 0.000000\n0.000000 0.000000 22.350470\nBa H S O\n4 8 20 24\ndirect\n0.206745 0.250000 0.549381 Ba\n0.793255 0.750000 0.450619 Ba\n0.293255 0.750000 0.049381 Ba\n0.706745 0.250000 0.950619 Ba\n0.204009 0.250000 0.009502 H\n0.795991 0.750000 0.990498 H\n0.295991 0.750000 0.509502 H\n0.704009 0.250000 0.490498 H\n0.358751 0.250000 0.677717 H\n0.641249 0.750000 0.322283 H\n0.141249 0.750000 0.177717 H\n0.858751 0.250000 0.822283 H\n0.293752 0.086925 0.319027 S\n0.706248 0.913075 0.680973 S\n0.206248 0.913075 0.819027 S\n0.706248 0.586925 0.680973 S\n0.793752 0.086925 0.180973 S\n0.293752 0.413075 0.319027 S\n0.793752 0.413075 0.180973 S\n0.206248 0.586925 0.819027 S\n0.011644 0.250000 0.181375 S\n0.988356 0.750000 0.818625 S\n0.488356 0.750000 0.681375 S\n0.511644 0.250000 0.318625 S\n0.306871 0.011295 0.408518 S\n0.693129 0.988705 0.591482 S\n0.193129 0.988705 0.908518 S\n0.693129 0.511295 0.591482 S\n0.806871 0.011295 0.091482 S\n0.306871 0.488705 0.408518 S\n0.806871 0.488705 0.091482 S\n0.193129 0.511295 0.908518 S\n0.184266 0.103747 0.448755 O\n0.815734 0.896253 0.551245 O\n0.315734 0.896253 0.948755 O\n0.815734 0.603747 0.551245 O\n0.684266 0.103747 0.051245 O\n0.184266 0.396253 0.448755 O\n0.684266 0.396253 0.051245 O\n0.315734 0.603747 0.948755 O\n0.168695 0.611082 0.399468 O\n0.831305 0.388918 0.600532 O\n0.331305 0.388918 0.899468 O\n0.831305 0.111082 0.600532 O\n0.668695 0.611082 0.100532 O\n0.168695 0.888918 0.399468 O\n0.668695 0.888918 0.100532 O\n0.331305 0.111082 0.899468 O\n0.068803 0.988375 0.076753 O\n0.931197 0.011625 0.923247 O\n0.431197 0.011625 0.576753 O\n0.931197 0.488375 0.923247 O\n0.568803 0.988375 0.423247 O\n0.068803 0.511625 0.076753 O\n0.568803 0.511625 0.423247 O\n0.431197 0.488375 0.576753 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ba",
"H",
"S",
"O"
],
"chemical_system": "Ba-H-O-S",
"density": 2.1186523696415915,
"density_atomic": 0.04514522239474776,
"volume": 1240.4413364129334,
"volume_molar": 13.339486307859282,
"formula_full": "Ba4 H8 S20 O24",
"formula_reduced": "BaH2S5O6",
"formula_anonymous": "AB2C5D6",
"energy": -299.0109541,
"energy_per_atom": -5.339481323214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.0909541,
"band_gap": 2.6815,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.222000Z",
"spacegroup": 62
},
{
"id": "mp-30194",
"created_at": "2022-09-04T14:39:05.955745Z",
"structure_string": "Rb12 Co4 O8\n1.0\n6.288746 0.000000 0.000000\n0.000000 7.825803 0.000000\n0.000000 0.000000 12.438482\nRb Co O\n12 4 8\ndirect\n0.776613 0.750000 0.899483 Rb\n0.276613 0.250000 0.600517 Rb\n0.223387 0.250000 0.100517 Rb\n0.723387 0.750000 0.399483 Rb\n0.318301 0.500871 0.862364 Rb\n0.818301 0.499129 0.637636 Rb\n0.681699 0.000871 0.137636 Rb\n0.181699 0.999129 0.362364 Rb\n0.681699 0.499129 0.137636 Rb\n0.181699 0.500871 0.362364 Rb\n0.318301 0.999129 0.862364 Rb\n0.818301 0.000871 0.637636 Rb\n0.306248 0.750000 0.618910 Co\n0.193752 0.750000 0.118910 Co\n0.806248 0.250000 0.881090 Co\n0.693752 0.250000 0.381090 Co\n0.587450 0.250000 0.970725 O\n0.087450 0.750000 0.529275 O\n0.412550 0.750000 0.029275 O\n0.912550 0.250000 0.470725 O\n0.015930 0.250000 0.785725 O\n0.484070 0.250000 0.285725 O\n0.515930 0.750000 0.714275 O\n0.984070 0.750000 0.214275 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"Co",
"O"
],
"chemical_system": "Co-O-Rb",
"density": 3.7687539407748183,
"density_atomic": 0.03920585184644468,
"volume": 612.1535145824514,
"volume_molar": 15.360310964767645,
"formula_full": "Rb12 Co4 O8",
"formula_reduced": "Rb3CoO2",
"formula_anonymous": "AB2C3",
"energy": -108.47837764,
"energy_per_atom": -4.519932401666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.43037764000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.774000Z",
"spacegroup": 62
},
{
"id": "mp-15120",
"created_at": "2022-09-04T14:39:06.260866Z",
"structure_string": "Rb2 Fe4 Se6\n1.0\n4.842460 -6.070477 0.000000\n4.842460 6.070477 0.000000\n0.000000 0.000000 5.453814\nRb Fe Se\n2 4 6\ndirect\n0.665681 0.334319 0.250000 Rb\n0.334319 0.665681 0.750000 Rb\n0.869135 0.869135 0.000000 Fe\n0.130865 0.130865 0.500000 Fe\n0.130865 0.130865 0.000000 Fe\n0.869135 0.869135 0.500000 Fe\n0.843589 0.618860 0.750000 Se\n0.156411 0.381140 0.250000 Se\n0.870408 0.129592 0.750000 Se\n0.129592 0.870408 0.250000 Se\n0.381140 0.156411 0.750000 Se\n0.618860 0.843589 0.250000 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"Se"
],
"chemical_system": "Fe-Rb-Se",
"density": 4.495597991849958,
"density_atomic": 0.03742502231370125,
"volume": 320.64109139106154,
"volume_molar": 16.09121488164164,
"formula_full": "Rb2 Fe4 Se6",
"formula_reduced": "RbFe2Se3",
"formula_anonymous": "AB2C3",
"energy": -65.72341589999999,
"energy_per_atom": -5.476951324999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.8914159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.1149745,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.151000Z",
"spacegroup": 63
},
{
"id": "mp-1042052",
"created_at": "2022-09-04T14:39:05.959564Z",
"structure_string": "Ca2 P4 W2 O14\n1.0\n6.000588 0.000000 0.000000\n2.349705 6.373598 0.000000\n0.471028 1.252596 7.797802\nCa P W O\n2 4 2 14\ndirect\n0.310766 0.676979 0.653355 Ca\n0.689234 0.323021 0.346645 Ca\n0.163385 0.660148 0.119009 P\n0.836615 0.339852 0.880991 P\n0.220596 0.220176 0.616915 P\n0.779404 0.779824 0.383085 P\n0.284186 0.126826 0.165782 W\n0.715814 0.873174 0.834218 W\n0.082320 0.716590 0.929755 O\n0.917680 0.283410 0.070245 O\n0.257418 0.815542 0.178959 O\n0.742582 0.184458 0.821041 O\n0.343412 0.431536 0.157349 O\n0.656588 0.568464 0.842651 O\n0.623976 0.646328 0.449405 O\n0.376024 0.353672 0.550595 O\n0.051508 0.206464 0.488928 O\n0.948492 0.793536 0.511072 O\n0.073023 0.345671 0.771014 O\n0.629810 0.006778 0.294710 O\n0.370190 0.993222 0.705290 O\n0.926977 0.654329 0.228986 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ca",
"P",
"W",
"O"
],
"chemical_system": "Ca-O-P-W",
"density": 4.4305754440893566,
"density_atomic": 0.0737686779513628,
"volume": 298.2295550220522,
"volume_molar": 8.163547086977104,
"formula_full": "Ca2 P4 W2 O14",
"formula_reduced": "CaP2WO7",
"formula_anonymous": "ABC2D7",
"energy": -177.11303504,
"energy_per_atom": -8.050592501818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.61903504,
"band_gap": 1.4447,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9995442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.088000Z",
"spacegroup": 2
},
{
"id": "mp-1204674",
"created_at": "2022-09-04T14:39:06.936934Z",
"structure_string": "Ni18 Te10 Pb12 O60\n1.0\n5.219565 -9.040551 0.000000\n5.219565 9.040551 0.000000\n0.000000 0.000000 13.712753\nNi Te Pb O\n18 10 12 60\ndirect\n0.666667 0.333333 0.111662 Ni\n0.333333 0.666667 0.888338 Ni\n0.333333 0.666667 0.611662 Ni\n0.666667 0.333333 0.388338 Ni\n0.168551 0.337103 0.250000 Ni\n0.662897 0.831449 0.250000 Ni\n0.168551 0.831449 0.250000 Ni\n0.337103 0.168551 0.750000 Ni\n0.831449 0.662897 0.750000 Ni\n0.831449 0.168551 0.750000 Ni\n0.497092 0.994183 0.250000 Ni\n0.005817 0.502908 0.250000 Ni\n0.497092 0.502908 0.250000 Ni\n0.994183 0.497092 0.750000 Ni\n0.502908 0.005817 0.750000 Ni\n0.502908 0.497092 0.750000 Ni\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n0.666667 0.333333 0.901254 Te\n0.333333 0.666667 0.098746 Te\n0.333333 0.666667 0.401254 Te\n0.666667 0.333333 0.598746 Te\n0.334913 0.167456 0.250000 Te\n0.832544 0.167456 0.250000 Te\n0.832544 0.665087 0.250000 Te\n0.167456 0.334913 0.750000 Te\n0.167456 0.832544 0.750000 Te\n0.665087 0.832544 0.750000 Te\n0.736441 0.736441 0.000000 Pb\n0.263559 0.000000 0.000000 Pb\n0.000000 0.263559 0.000000 Pb\n0.263559 0.263559 0.500000 Pb\n0.736441 0.000000 0.500000 Pb\n0.000000 0.736441 0.500000 Pb\n0.000000 0.612946 0.000000 Pb\n0.387054 0.387054 0.000000 Pb\n0.612946 0.000000 0.000000 Pb\n0.000000 0.387054 0.500000 Pb\n0.612946 0.612946 0.500000 Pb\n0.387054 0.000000 0.500000 Pb\n0.335355 0.327449 0.328125 O\n0.672551 0.007907 0.328125 O\n0.992093 0.664645 0.328125 O\n0.327449 0.335355 0.671875 O\n0.007907 0.672551 0.671875 O\n0.664645 0.992093 0.671875 O\n0.664645 0.672551 0.828125 O\n0.327449 0.992093 0.828125 O\n0.007907 0.335355 0.828125 O\n0.672551 0.664645 0.171875 O\n0.992093 0.327449 0.171875 O\n0.335355 0.007907 0.171875 O\n0.178321 0.167216 0.170928 O\n0.832784 0.011105 0.170928 O\n0.988895 0.821679 0.170928 O\n0.167216 0.178321 0.829072 O\n0.011105 0.832784 0.829072 O\n0.821679 0.988895 0.829072 O\n0.821679 0.832784 0.670928 O\n0.167216 0.988895 0.670928 O\n0.011105 0.178321 0.670928 O\n0.832784 0.821679 0.329072 O\n0.988895 0.167216 0.329072 O\n0.178321 0.011105 0.329072 O\n0.484220 0.156959 0.330659 O\n0.843041 0.327260 0.330659 O\n0.672740 0.515780 0.330659 O\n0.156959 0.484220 0.669341 O\n0.327260 0.843041 0.669341 O\n0.515780 0.672740 0.669341 O\n0.515780 0.843041 0.830659 O\n0.156959 0.672740 0.830659 O\n0.327260 0.484220 0.830659 O\n0.843041 0.515780 0.169341 O\n0.672740 0.156959 0.169341 O\n0.484220 0.327260 0.169341 O\n0.170087 0.500657 0.336696 O\n0.499343 0.669430 0.336696 O\n0.330570 0.829913 0.336696 O\n0.500657 0.170087 0.663304 O\n0.669430 0.499343 0.663304 O\n0.829913 0.330570 0.663304 O\n0.829913 0.499343 0.836696 O\n0.500657 0.330570 0.836696 O\n0.669430 0.170087 0.836696 O\n0.499343 0.829913 0.163304 O\n0.330570 0.500657 0.163304 O\n0.170087 0.669430 0.163304 O\n0.653711 0.473962 0.997380 O\n0.526038 0.179749 0.997380 O\n0.820251 0.346289 0.997380 O\n0.473962 0.653711 0.002620 O\n0.179749 0.526038 0.002620 O\n0.346289 0.820251 0.002620 O\n0.346289 0.526038 0.497380 O\n0.473962 0.820251 0.497380 O\n0.179749 0.653711 0.497380 O\n0.526038 0.346289 0.502620 O\n0.820251 0.473962 0.502620 O\n0.653711 0.179749 0.502620 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Ni",
"Te",
"Pb",
"O"
],
"chemical_system": "Ni-O-Pb-Te",
"density": 7.41491707868675,
"density_atomic": 0.077270930162675,
"volume": 1294.1477446883907,
"volume_molar": 7.79353988275003,
"formula_full": "Ni18 Te10 Pb12 O60",
"formula_reduced": "Ni9Te5(PbO5)6",
"formula_anonymous": "A5B6C9D30",
"energy": -624.19045403,
"energy_per_atom": -6.241904540299999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.23245403,
"band_gap": 1.9839,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0645301,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.208000Z",
"spacegroup": 182
}
]
}