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=12192",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12190",
"results": [
{
"id": "mp-1344634",
"created_at": "2022-09-04T14:43:34.634612Z",
"structure_string": "Ca4 Ni4 As4 O20\n1.0\n5.868426 0.000000 0.000000\n0.000000 7.529217 0.000000\n0.000000 0.000000 8.854175\nCa Ni As O\n4 4 4 20\ndirect\n0.973785 0.849076 0.666787 Ca\n0.526215 0.150924 0.166787 Ca\n0.026215 0.349076 0.833213 Ca\n0.473785 0.650924 0.333213 Ca\n0.251027 0.754193 0.996112 Ni\n0.248973 0.245807 0.496112 Ni\n0.748973 0.254193 0.503888 Ni\n0.751027 0.745807 0.003888 Ni\n0.482670 0.106903 0.807177 As\n0.017330 0.893097 0.307177 As\n0.517330 0.606903 0.692823 As\n0.982670 0.393097 0.192823 As\n0.508275 0.922989 0.926910 O\n0.991725 0.077011 0.426910 O\n0.491725 0.422989 0.573090 O\n0.008275 0.577011 0.073090 O\n0.413269 0.273898 0.927831 O\n0.086731 0.726102 0.427831 O\n0.586731 0.773898 0.572169 O\n0.913269 0.226102 0.072169 O\n0.740725 0.133460 0.715923 O\n0.759275 0.866540 0.215923 O\n0.259275 0.633460 0.784077 O\n0.240725 0.366540 0.284077 O\n0.248733 0.092988 0.689560 O\n0.251267 0.907012 0.189560 O\n0.751267 0.592988 0.810440 O\n0.748733 0.407012 0.310440 O\n0.995563 0.873334 0.925758 O\n0.504437 0.126666 0.425758 O\n0.004437 0.373334 0.574242 O\n0.495563 0.626666 0.074242 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"Ni",
"As",
"O"
],
"chemical_system": "As-Ca-Ni-O",
"density": 4.307178686034975,
"density_atomic": 0.08179569185931881,
"volume": 391.2186482270619,
"volume_molar": 7.362418023625911,
"formula_full": "Ca4 Ni4 As4 O20",
"formula_reduced": "CaNiAsO5",
"formula_anonymous": "ABCD5",
"energy": -212.15009177,
"energy_per_atom": -6.6296903678125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.24609177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9960209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.047000Z",
"spacegroup": 19
},
{
"id": "mp-1179724",
"created_at": "2022-09-04T14:43:34.169794Z",
"structure_string": "Rb2 Li4 H12 N6\n1.0\n4.431873 -5.616775 0.000000\n4.431873 5.616775 0.000000\n0.000000 0.000000 5.396675\nRb Li H N\n2 4 12 6\ndirect\n0.209587 0.790413 0.750000 Rb\n0.790413 0.209587 0.250000 Rb\n0.641505 0.641505 0.000000 Li\n0.641505 0.641505 0.500000 Li\n0.358495 0.358495 0.000000 Li\n0.358495 0.358495 0.500000 Li\n0.564563 0.256268 0.750000 H\n0.256268 0.564563 0.250000 H\n0.435437 0.743732 0.250000 H\n0.743732 0.435437 0.750000 H\n0.810404 0.943358 0.750000 H\n0.943358 0.810404 0.250000 H\n0.189596 0.056642 0.250000 H\n0.056642 0.189596 0.750000 H\n0.594432 0.969213 0.750000 H\n0.969213 0.594432 0.250000 H\n0.405568 0.030787 0.250000 H\n0.030787 0.405568 0.750000 H\n0.596167 0.403833 0.750000 N\n0.403833 0.596167 0.250000 N\n0.670749 0.864417 0.750000 N\n0.864417 0.670749 0.250000 N\n0.329251 0.135583 0.250000 N\n0.135583 0.329251 0.750000 N\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Li",
"H",
"N"
],
"chemical_system": "H-Li-N-Rb",
"density": 1.8222067824493127,
"density_atomic": 0.08932656785504922,
"volume": 268.67706412883734,
"volume_molar": 6.741712913197523,
"formula_full": "Rb2 Li4 H12 N6",
"formula_reduced": "RbLi2(H2N)3",
"formula_anonymous": "AB2C3D6",
"energy": -113.18675770000002,
"energy_per_atom": -4.716114904166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.0207577,
"band_gap": 1.7775,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.052000Z",
"spacegroup": 63
},
{
"id": "mp-865301",
"created_at": "2022-09-04T14:43:34.171272Z",
"structure_string": "Tm2 Br6\n1.0\n5.183682 -8.978400 0.000000\n5.183682 8.978400 0.000000\n0.000000 0.000000 3.692598\nTm Br\n2 6\ndirect\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n0.216319 0.432638 0.250000 Br\n0.567362 0.783681 0.250000 Br\n0.216319 0.783681 0.250000 Br\n0.783681 0.567362 0.750000 Br\n0.432638 0.216319 0.750000 Br\n0.783681 0.216319 0.750000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tm",
"Br"
],
"chemical_system": "Br-Tm",
"density": 3.9484554431659276,
"density_atomic": 0.02327505200310128,
"volume": 343.7156659814999,
"volume_molar": 25.873801524471702,
"formula_full": "Tm2 Br6",
"formula_reduced": "TmBr3",
"formula_anonymous": "AB3",
"energy": -36.62568934,
"energy_per_atom": -4.5782111675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.42168934,
"band_gap": 2.9866,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.35e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.947000Z",
"spacegroup": 194
},
{
"id": "mp-773026",
"created_at": "2022-09-04T14:43:34.172818Z",
"structure_string": "Ti12 Fe5 O32\n1.0\n5.964928 -5.974273 0.000000\n5.964928 5.974273 0.000000\n-0.018705 0.000000 8.442272\nTi Fe O\n12 5 32\ndirect\n0.850217 0.884376 0.381012 Ti\n0.122053 0.863448 0.634527 Ti\n0.381012 0.850217 0.884376 Ti\n0.863448 0.634527 0.122053 Ti\n0.615304 0.631747 0.355486 Ti\n0.355486 0.615304 0.631747 Ti\n0.145342 0.390252 0.129832 Ti\n0.884376 0.381012 0.850217 Ti\n0.631747 0.355486 0.615304 Ti\n0.129832 0.145342 0.390252 Ti\n0.390252 0.129832 0.145342 Ti\n0.634527 0.122053 0.863448 Ti\n0.244709 0.756427 0.260157 Fe\n0.740943 0.740943 0.740943 Fe\n0.756427 0.260157 0.244709 Fe\n0.260157 0.244709 0.756427 Fe\n0.005009 0.005009 0.005009 Fe\n0.612358 0.886264 0.859076 O\n0.112336 0.888351 0.393727 O\n0.351767 0.887782 0.109640 O\n0.886264 0.859076 0.612358 O\n0.134603 0.892854 0.860231 O\n0.641431 0.858002 0.381145 O\n0.351715 0.854991 0.650465 O\n0.892854 0.860231 0.134603 O\n0.381145 0.641431 0.858002 O\n0.854991 0.650465 0.351715 O\n0.141959 0.643656 0.619321 O\n0.643656 0.619321 0.141959 O\n0.388279 0.643438 0.391197 O\n0.859076 0.612358 0.886264 O\n0.610621 0.610621 0.610621 O\n0.114603 0.613198 0.141680 O\n0.391197 0.388279 0.643438 O\n0.888351 0.393727 0.112336 O\n0.643438 0.391197 0.388279 O\n0.109640 0.351767 0.887782 O\n0.858002 0.381145 0.641431 O\n0.353776 0.349775 0.119083 O\n0.650465 0.351715 0.854991 O\n0.119083 0.353776 0.349775 O\n0.619321 0.141959 0.643656 O\n0.134408 0.134408 0.134408 O\n0.860231 0.134603 0.892854 O\n0.349775 0.119083 0.353776 O\n0.613198 0.141680 0.114603 O\n0.141680 0.114603 0.613198 O\n0.393727 0.112336 0.888351 O\n0.887782 0.109640 0.351767 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 3.7687394692473024,
"density_atomic": 0.08143600751777628,
"volume": 601.6994385352698,
"volume_molar": 7.394936151168087,
"formula_full": "Ti12 Fe5 O32",
"formula_reduced": "Ti12Fe5O32",
"formula_anonymous": "A5B12C32",
"energy": -437.52695139,
"energy_per_atom": -8.929121456938775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.26295139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.938696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.033000Z",
"spacegroup": 146
},
{
"id": "mp-1080824",
"created_at": "2022-09-04T14:43:34.189750Z",
"structure_string": "Fe3 Ni3 As3\n1.0\n3.053408 -5.155215 0.000000\n3.053408 5.155215 0.000000\n0.000000 0.000000 3.564436\nFe Ni As\n3 3 3\ndirect\n0.599114 0.599114 0.500000 Fe\n0.000389 0.407308 0.500000 Fe\n0.407308 0.000389 0.500000 Fe\n0.246952 0.246952 0.000000 Ni\n0.003751 0.743906 0.000000 Ni\n0.743906 0.003751 0.000000 Ni\n0.663137 0.341184 0.000000 As\n0.341184 0.663137 0.000000 As\n0.994158 0.994158 0.500000 As\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"As"
],
"chemical_system": "As-Fe-Ni",
"density": 8.41076399076899,
"density_atomic": 0.08020289982432288,
"volume": 112.21539395350638,
"volume_molar": 7.508632198076315,
"formula_full": "Fe3 Ni3 As3",
"formula_reduced": "FeNiAs",
"formula_anonymous": "ABC",
"energy": -57.8633604,
"energy_per_atom": -6.429262266666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.8633604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2502229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.991000Z",
"spacegroup": 38
},
{
"id": "mp-1093700",
"created_at": "2022-09-04T14:43:34.190270Z",
"structure_string": "Ca1 Y1 Pt2\n1.0\n-5.261134 6.045164 8.550689\n5.261134 -6.045164 8.550689\n5.261134 6.045164 -8.550689\nCa Y Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Y\n0.000000 0.263083 0.263083 Pt\n0.000000 0.736917 0.736917 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Y",
"Pt"
],
"chemical_system": "Ca-Pt-Y",
"density": 0.7924921162623102,
"density_atomic": 0.003677150781199136,
"volume": 1087.7987436499902,
"volume_molar": 163.77192882028493,
"formula_full": "Ca1 Y1 Pt2",
"formula_reduced": "CaYPt2",
"formula_anonymous": "ABC2",
"energy": -16.58001943,
"energy_per_atom": -4.1450048575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.58001943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.673000Z",
"spacegroup": 71
},
{
"id": "mp-1214528",
"created_at": "2022-09-04T14:43:34.203990Z",
"structure_string": "Ba8 Al2\n1.0\n0.000000 6.765029 6.765029\n6.765029 0.000000 6.765029\n6.765029 6.765029 0.000000\nBa Al\n8 2\ndirect\n0.386295 0.386295 0.386295 Ba\n0.386295 0.386295 0.841115 Ba\n0.386295 0.841115 0.386295 Ba\n0.863705 0.863705 0.408885 Ba\n0.863705 0.863705 0.863705 Ba\n0.841115 0.386295 0.386295 Ba\n0.863705 0.408885 0.863705 Ba\n0.408885 0.863705 0.863705 Ba\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Al\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ba",
"Al"
],
"chemical_system": "Al-Ba",
"density": 3.090870755153268,
"density_atomic": 0.01614957197570492,
"volume": 619.2114574332862,
"volume_molar": 37.289785568679974,
"formula_full": "Ba8 Al2",
"formula_reduced": "Ba4Al",
"formula_anonymous": "AB4",
"energy": -19.80877412,
"energy_per_atom": -1.980877412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.80877412,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.3225456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.219000Z",
"spacegroup": 227
},
{
"id": "mp-766414",
"created_at": "2022-09-04T14:43:34.217765Z",
"structure_string": "Mn2 Fe6 P8 O32\n1.0\n4.897375 0.000000 0.000000\n0.000000 9.918786 0.000000\n0.000000 0.000000 11.938364\nMn Fe P O\n2 6 8 32\ndirect\n0.812706 0.717734 0.500000 Mn\n0.187294 0.217734 0.000000 Mn\n0.780834 0.727174 0.000000 Fe\n0.219166 0.227174 0.500000 Fe\n0.284587 0.774592 0.251135 Fe\n0.284587 0.774592 0.748865 Fe\n0.715413 0.274592 0.751135 Fe\n0.715413 0.274592 0.248865 Fe\n0.833049 0.597128 0.248315 P\n0.833049 0.597128 0.751685 P\n0.166951 0.097128 0.251685 P\n0.166951 0.097128 0.748315 P\n0.331267 0.899396 0.500000 P\n0.329912 0.904294 0.000000 P\n0.668733 0.399396 0.000000 P\n0.670088 0.404294 0.500000 P\n0.903279 0.446856 0.250577 O\n0.903279 0.446856 0.749423 O\n0.979159 0.672349 0.651574 O\n0.978164 0.671949 0.851550 O\n0.978164 0.671949 0.148450 O\n0.979159 0.672349 0.348426 O\n0.982541 0.379836 0.000000 O\n0.979115 0.383092 0.500000 O\n0.020885 0.883092 0.000000 O\n0.017459 0.879836 0.500000 O\n0.021836 0.171949 0.648450 O\n0.020841 0.172349 0.848426 O\n0.021836 0.171949 0.351550 O\n0.020841 0.172349 0.151574 O\n0.096721 0.946856 0.750577 O\n0.096721 0.946856 0.249423 O\n0.398336 0.055961 0.000000 O\n0.390212 0.051285 0.500000 O\n0.475893 0.830962 0.100391 O\n0.468991 0.827544 0.398053 O\n0.475893 0.830962 0.899609 O\n0.468991 0.827544 0.601947 O\n0.475379 0.119233 0.251413 O\n0.475379 0.119233 0.748587 O\n0.524621 0.619233 0.751413 O\n0.524621 0.619233 0.248587 O\n0.531009 0.327544 0.101947 O\n0.524107 0.330962 0.399609 O\n0.524107 0.330962 0.600391 O\n0.531009 0.327544 0.898053 O\n0.609788 0.551285 0.000000 O\n0.601664 0.555961 0.500000 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.449589637462806,
"density_atomic": 0.08277030217572076,
"volume": 579.9181438059311,
"volume_molar": 7.275726440160915,
"formula_full": "Mn2 Fe6 P8 O32",
"formula_reduced": "MnFe3(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -383.20069586,
"energy_per_atom": -7.983347830416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.34469586,
"band_gap": 1.4405,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.9982438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.076000Z",
"spacegroup": 31
},
{
"id": "mp-1410431",
"created_at": "2022-09-04T14:43:34.405036Z",
"structure_string": "Zn2 Ni2 F10\n1.0\n4.888448 -0.023900 -1.716349\n-2.104411 4.679498 -0.719041\n0.125820 0.012484 7.431948\nZn Ni F\n2 2 10\ndirect\n0.289056 0.540645 0.749998 Zn\n0.711429 0.463113 0.250826 Zn\n0.001425 0.004313 0.000729 Ni\n0.499775 0.000978 0.500342 Ni\n0.364229 0.119400 0.251894 F\n0.635669 0.884218 0.749366 F\n0.586673 0.736635 0.370215 F\n0.863057 0.224801 0.123232 F\n0.756439 0.691109 0.045198 F\n0.140718 0.712525 0.459311 F\n0.249702 0.318407 0.958470 F\n0.859163 0.286534 0.542242 F\n0.134615 0.781962 0.872794 F\n0.412608 0.264914 0.630539 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"F"
],
"chemical_system": "F-Ni-Zn",
"density": 4.261691813531876,
"density_atomic": 0.08199732297142807,
"volume": 170.73728132415118,
"volume_molar": 7.344313865098268,
"formula_full": "Zn2 Ni2 F10",
"formula_reduced": "ZnNiF5",
"formula_anonymous": "ABC5",
"energy": -63.089149850000005,
"energy_per_atom": -4.506367846428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.38714985,
"band_gap": 0.0531,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.915000Z",
"spacegroup": 15
},
{
"id": "mp-1188417",
"created_at": "2022-09-04T14:43:34.176148Z",
"structure_string": "Ho10 In6\n1.0\n4.509200 -7.810163 0.000000\n4.509200 7.810163 0.000000\n0.000000 0.000000 6.668959\nHo In\n10 6\ndirect\n0.666667 0.333333 0.000000 Ho\n0.333333 0.666667 0.000000 Ho\n0.333333 0.666667 0.500000 Ho\n0.666667 0.333333 0.500000 Ho\n0.749834 0.749834 0.750000 Ho\n0.250166 0.000000 0.750000 Ho\n0.000000 0.250166 0.750000 Ho\n0.250166 0.250166 0.250000 Ho\n0.749834 0.000000 0.250000 Ho\n0.000000 0.749834 0.250000 Ho\n0.393689 0.393689 0.750000 In\n0.606311 0.000000 0.750000 In\n0.000000 0.606311 0.750000 In\n0.606311 0.606311 0.250000 In\n0.393689 0.000000 0.250000 In\n0.000000 0.393689 0.250000 In\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ho",
"In"
],
"chemical_system": "Ho-In",
"density": 8.265805744713886,
"density_atomic": 0.03406217245503627,
"volume": 469.72928755853087,
"volume_molar": 17.679849304824934,
"formula_full": "Ho10 In6",
"formula_reduced": "Ho5In3",
"formula_anonymous": "A3B5",
"energy": -67.91497266,
"energy_per_atom": -4.24468579125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.91497266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7609921,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.879000Z",
"spacegroup": 193
},
{
"id": "mp-558305",
"created_at": "2022-09-04T14:43:34.178512Z",
"structure_string": "Rb4 Ag8 Pd6 N24 O48\n1.0\n24.512529 0.000000 0.000000\n0.000000 7.326644 0.000000\n0.000000 6.134120 7.716965\nRb Ag Pd N O\n4 8 6 24 48\ndirect\n0.133415 0.313098 0.587171 Rb\n0.633415 0.686902 0.912829 Rb\n0.866585 0.686902 0.412829 Rb\n0.366585 0.313098 0.087171 Rb\n0.317076 0.574791 0.317795 Ag\n0.527259 0.231761 0.393501 Ag\n0.182924 0.574791 0.817795 Ag\n0.817076 0.425209 0.182205 Ag\n0.027259 0.768239 0.106499 Ag\n0.472741 0.768239 0.606499 Ag\n0.972741 0.231761 0.893501 Ag\n0.682924 0.425209 0.682205 Ag\n0.675613 0.829262 0.280803 Pd\n0.824387 0.829262 0.780803 Pd\n0.500000 0.000000 0.000000 Pd\n0.324387 0.170738 0.719197 Pd\n0.175613 0.170738 0.219197 Pd\n0.000000 0.000000 0.500000 Pd\n0.376159 0.016485 0.649526 N\n0.267696 0.915928 0.796719 N\n0.227916 0.329910 0.282163 N\n0.432822 0.783064 0.101985 N\n0.623841 0.983515 0.350474 N\n0.067178 0.783064 0.601985 N\n0.503393 0.015840 0.781878 N\n0.496607 0.984160 0.218122 N\n0.727916 0.670090 0.217837 N\n0.732304 0.084072 0.203281 N\n0.383113 0.422421 0.647044 N\n0.567178 0.216936 0.898015 N\n0.116887 0.422421 0.147044 N\n0.876159 0.983515 0.850474 N\n0.767696 0.084072 0.703281 N\n0.932822 0.216936 0.398015 N\n0.996607 0.015840 0.281878 N\n0.883113 0.577579 0.852956 N\n0.272084 0.329910 0.782163 N\n0.616887 0.577579 0.352956 N\n0.003393 0.984160 0.718122 N\n0.123841 0.016485 0.149526 N\n0.232304 0.915928 0.296719 N\n0.772084 0.670090 0.717837 N\n0.612888 0.881165 0.505478 O\n0.387630 0.863496 0.103085 O\n0.887630 0.136504 0.396915 O\n0.981513 0.838862 0.299077 O\n0.209802 0.472766 0.299516 O\n0.790198 0.527234 0.700484 O\n0.727592 0.044600 0.797259 O\n0.437865 0.574816 0.166578 O\n0.113600 0.597058 0.990210 O\n0.774394 0.277754 0.560668 O\n0.937865 0.425184 0.333422 O\n0.992315 0.798831 0.864824 O\n0.221510 0.291932 0.796162 O\n0.272408 0.955400 0.202741 O\n0.112888 0.118835 0.994522 O\n0.227592 0.955400 0.702741 O\n0.007685 0.201169 0.135176 O\n0.481513 0.161138 0.200923 O\n0.778490 0.708068 0.203838 O\n0.772408 0.044600 0.297259 O\n0.018487 0.161138 0.700923 O\n0.562135 0.425184 0.833422 O\n0.290198 0.472766 0.799516 O\n0.112370 0.863496 0.603085 O\n0.721510 0.708068 0.703838 O\n0.709802 0.527234 0.200484 O\n0.897871 0.175756 0.733959 O\n0.102129 0.824244 0.266041 O\n0.086735 0.408672 0.255293 O\n0.507685 0.798831 0.364824 O\n0.913265 0.591328 0.744707 O\n0.886400 0.402942 0.009790 O\n0.492315 0.201169 0.635176 O\n0.613600 0.402942 0.509790 O\n0.225606 0.722246 0.439332 O\n0.602129 0.175756 0.233959 O\n0.725606 0.277754 0.060668 O\n0.274394 0.722246 0.939332 O\n0.386400 0.597058 0.490210 O\n0.278490 0.291932 0.296162 O\n0.062135 0.574816 0.666578 O\n0.612370 0.136504 0.896915 O\n0.413265 0.408672 0.755293 O\n0.887112 0.881165 0.005478 O\n0.586735 0.591328 0.244707 O\n0.387112 0.118835 0.494522 O\n0.518487 0.838862 0.799077 O\n0.397871 0.824244 0.766041 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Rb",
"Ag",
"Pd",
"N",
"O"
],
"chemical_system": "Ag-N-O-Pd-Rb",
"density": 3.5314948179449313,
"density_atomic": 0.06493857714389371,
"volume": 1385.9250380644173,
"volume_molar": 9.273595180035866,
"formula_full": "Rb4 Ag8 Pd6 N24 O48",
"formula_reduced": "Rb2Ag4Pd3(NO2)12",
"formula_anonymous": "A2B3C4D12E24",
"energy": -564.13047647,
"energy_per_atom": -6.268116405222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.15447647,
"band_gap": 1.7326,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0768989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.694000Z",
"spacegroup": 14
},
{
"id": "mp-683922",
"created_at": "2022-09-04T14:43:34.181370Z",
"structure_string": "Ce12 Ge18 B4 O60\n1.0\n10.917464 0.000000 0.000000\n0.000000 8.870282 0.000000\n0.000000 7.757395 10.816523\nCe Ge B O\n12 18 4 60\ndirect\n0.678219 0.262964 0.231692 Ce\n0.668300 0.986335 0.057276 Ce\n0.178219 0.737036 0.268308 Ce\n0.667586 0.708130 0.444958 Ce\n0.821781 0.262964 0.731692 Ce\n0.332414 0.291870 0.555042 Ce\n0.331700 0.013665 0.942724 Ce\n0.168300 0.013665 0.442724 Ce\n0.167586 0.291870 0.055042 Ce\n0.831700 0.986335 0.557276 Ce\n0.832414 0.708130 0.944958 Ce\n0.321781 0.737036 0.768308 Ce\n0.538384 0.376808 0.968879 Ge\n0.326864 0.373175 0.262663 Ge\n0.082948 0.001418 0.749154 Ge\n0.514531 0.614221 0.261035 Ge\n0.461616 0.623192 0.031121 Ge\n0.985469 0.614221 0.761035 Ge\n0.038384 0.623192 0.531121 Ge\n0.673136 0.626825 0.737337 Ge\n0.917052 0.998582 0.250846 Ge\n0.500000 0.000000 0.500000 Ge\n0.582948 0.998582 0.750846 Ge\n0.014531 0.385779 0.238965 Ge\n0.826864 0.626825 0.237337 Ge\n0.485469 0.385779 0.738965 Ge\n0.417052 0.001418 0.249154 Ge\n0.961616 0.376808 0.468879 Ge\n0.000000 0.000000 0.000000 Ge\n0.173136 0.373175 0.762663 Ge\n0.336473 0.693854 0.525386 B\n0.663527 0.306146 0.474614 B\n0.836473 0.306146 0.974614 B\n0.163527 0.693854 0.025386 B\n0.514543 0.565830 0.790825 O\n0.429554 0.550293 0.569784 O\n0.188757 0.007655 0.636294 O\n0.610658 0.533658 0.016093 O\n0.136455 0.821560 0.061311 O\n0.329945 0.366104 0.807169 O\n0.048696 0.832429 0.370655 O\n0.685815 0.192823 0.610876 O\n0.017662 0.787420 0.581136 O\n0.814185 0.192823 0.110876 O\n0.304216 0.189635 0.233877 O\n0.145675 0.543489 0.813788 O\n0.029061 0.000016 0.139488 O\n0.517662 0.212580 0.918864 O\n0.645675 0.456511 0.686212 O\n0.570446 0.449707 0.430216 O\n0.688757 0.992345 0.863706 O\n0.470939 0.000016 0.639488 O\n0.466363 0.185353 0.732299 O\n0.368221 0.180862 0.429170 O\n0.951304 0.167571 0.629345 O\n0.889342 0.533658 0.516093 O\n0.131779 0.180862 0.929170 O\n0.482338 0.787420 0.081136 O\n0.195784 0.189635 0.733877 O\n0.970939 0.999984 0.860512 O\n0.811243 0.992345 0.363706 O\n0.854325 0.456511 0.186212 O\n0.711674 0.397359 0.913153 O\n0.451304 0.832429 0.870655 O\n0.170055 0.366104 0.307169 O\n0.929554 0.449707 0.930216 O\n0.311243 0.007655 0.136294 O\n0.863545 0.178440 0.938689 O\n0.389342 0.466342 0.983907 O\n0.788326 0.397359 0.413153 O\n0.670055 0.633896 0.192831 O\n0.185815 0.807177 0.889124 O\n0.829945 0.633896 0.692831 O\n0.868221 0.819138 0.070830 O\n0.982338 0.212580 0.418864 O\n0.070446 0.550293 0.069784 O\n0.548696 0.167571 0.129345 O\n0.110658 0.466342 0.483907 O\n0.804216 0.810365 0.266123 O\n0.966363 0.814647 0.767701 O\n0.211674 0.602641 0.586847 O\n0.985457 0.565830 0.290825 O\n0.014543 0.434170 0.709175 O\n0.288326 0.602641 0.086847 O\n0.636455 0.178440 0.438689 O\n0.533637 0.814647 0.267701 O\n0.363545 0.821560 0.561311 O\n0.485457 0.434170 0.209175 O\n0.631779 0.819138 0.570830 O\n0.695784 0.810365 0.766123 O\n0.354325 0.543489 0.313788 O\n0.033637 0.185353 0.232299 O\n0.314185 0.807177 0.389124 O\n0.529061 0.999984 0.360512 O\n",
"nsites": 94,
"nelements": 4,
"elements": [
"Ce",
"Ge",
"B",
"O"
],
"chemical_system": "B-Ce-Ge-O",
"density": 6.328573250954159,
"density_atomic": 0.08973894923991275,
"volume": 1047.4827351576798,
"volume_molar": 6.710732419988669,
"formula_full": "Ce12 Ge18 B4 O60",
"formula_reduced": "Ce6Ge9(BO15)2",
"formula_anonymous": "A2B6C9D30",
"energy": -736.15986723,
"energy_per_atom": -7.83148794925532,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -694.93986723,
"band_gap": 0.1823000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.2854302,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.899000Z",
"spacegroup": 14
}
]
}