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=band_gap&page=99",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=97",
"results": [
{
"id": "mp-1094552",
"created_at": "2022-09-04T14:46:57.777901Z",
"structure_string": "Mg3 Sb3\n1.0\n2.869265 -4.725637 0.000000\n2.869265 4.725637 0.000000\n0.000000 0.000000 5.723453\nMg Sb\n3 3\ndirect\n0.340957 0.340957 0.000000 Mg\n0.183172 0.828291 0.500000 Mg\n0.828291 0.183172 0.500000 Mg\n0.697233 0.015364 0.000000 Sb\n0.015364 0.697233 0.000000 Sb\n0.435053 0.435053 0.500000 Sb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb",
"density": 4.688105536715391,
"density_atomic": 0.038657353164128244,
"volume": 155.20979862552122,
"volume_molar": 15.578254244235723,
"formula_full": "Mg3 Sb3",
"formula_reduced": "MgSb",
"formula_anonymous": "AB",
"energy": -18.56865192,
"energy_per_atom": -3.09477532,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.99265192,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.008765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.080000Z",
"spacegroup": 38
},
{
"id": "mp-6571",
"created_at": "2022-09-04T14:46:57.873046Z",
"structure_string": "Ba4 Cu4 As8 O28\n1.0\n8.525002 0.000000 0.000000\n0.000000 6.011724 0.000000\n0.000000 5.541251 13.218504\nBa Cu As O\n4 4 8 28\ndirect\n0.349001 0.501954 0.787203 Ba\n0.849001 0.498046 0.712797 Ba\n0.650999 0.498046 0.212797 Ba\n0.150999 0.501954 0.287203 Ba\n0.358751 0.152988 0.121079 Cu\n0.141249 0.152988 0.621079 Cu\n0.641249 0.847012 0.878921 Cu\n0.858751 0.847012 0.378921 Cu\n0.465814 0.905441 0.342874 As\n0.680568 0.164591 0.005494 As\n0.034186 0.905441 0.842874 As\n0.534186 0.094559 0.657126 As\n0.319432 0.835409 0.994506 As\n0.819432 0.164591 0.505494 As\n0.180568 0.835409 0.494506 As\n0.965814 0.094559 0.157126 As\n0.588098 0.200107 0.106404 O\n0.088098 0.799893 0.393596 O\n0.411902 0.799893 0.893596 O\n0.911902 0.200107 0.606404 O\n0.649418 0.872656 0.013034 O\n0.149418 0.127344 0.486966 O\n0.350582 0.127344 0.986966 O\n0.850582 0.872656 0.513034 O\n0.658201 0.392898 0.892221 O\n0.158201 0.607102 0.607779 O\n0.341799 0.607102 0.107779 O\n0.841799 0.392898 0.392221 O\n0.886587 0.172941 0.033235 O\n0.386587 0.827059 0.466765 O\n0.113413 0.827059 0.966765 O\n0.613413 0.172941 0.533235 O\n0.627310 0.836588 0.738913 O\n0.127310 0.163412 0.761087 O\n0.372690 0.163412 0.261087 O\n0.872690 0.836588 0.238913 O\n0.443506 0.666655 0.310027 O\n0.943506 0.333345 0.189973 O\n0.556494 0.333345 0.689973 O\n0.056494 0.666655 0.810027 O\n0.346316 0.001499 0.651192 O\n0.846316 0.998501 0.848808 O\n0.653684 0.998501 0.348808 O\n0.153684 0.001499 0.151192 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"As",
"O"
],
"chemical_system": "As-Ba-Cu-O",
"density": 4.536741365443651,
"density_atomic": 0.06494965467557262,
"volume": 677.4477896731339,
"volume_molar": 9.272013515823835,
"formula_full": "Ba4 Cu4 As8 O28",
"formula_reduced": "BaCuAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -286.6642191,
"energy_per_atom": -6.515095888636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.4282191,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0109357,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.198000Z",
"spacegroup": 14
},
{
"id": "mp-35749",
"created_at": "2022-09-04T14:46:57.903943Z",
"structure_string": "Cr2 Sb1 Te1\n1.0\n4.136538 0.000000 0.000000\n-2.068269 3.582347 0.000000\n0.000000 0.000000 6.395612\nCr Sb Te\n2 1 1\ndirect\n0.000000 0.000000 0.994243 Cr\n0.000000 0.000000 0.505757 Cr\n0.666667 0.333333 0.750000 Sb\n0.333333 0.666667 0.250000 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cr",
"Sb",
"Te"
],
"chemical_system": "Cr-Sb-Te",
"density": 6.191132790538201,
"density_atomic": 0.042205904637194445,
"volume": 94.77346912438772,
"volume_molar": 14.26847928451442,
"formula_full": "Cr2 Sb1 Te1",
"formula_reduced": "Cr2SbTe",
"formula_anonymous": "ABC2",
"energy": -26.94632045,
"energy_per_atom": -6.7365801125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.33232045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9964146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.952000Z",
"spacegroup": 187
},
{
"id": "mp-1186725",
"created_at": "2022-09-04T14:46:57.942034Z",
"structure_string": "Pr3 Pd1\n1.0\n-2.301063 2.301063 5.463680\n2.301063 -2.301063 5.463680\n2.301063 2.301063 -5.463680\nPr Pd\n3 1\ndirect\n0.750000 0.250000 0.499999 Pr\n0.250000 0.750000 0.499999 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pr",
"Pd"
],
"chemical_system": "Pd-Pr",
"density": 7.593112710238543,
"density_atomic": 0.03456668453271752,
"volume": 115.71835870501211,
"volume_molar": 17.421806115943856,
"formula_full": "Pr3 Pd1",
"formula_reduced": "Pr3Pd",
"formula_anonymous": "AB3",
"energy": -20.01903501,
"energy_per_atom": -5.0047587525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.01903501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0097004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.022000Z",
"spacegroup": 139
},
{
"id": "mp-1187527",
"created_at": "2022-09-04T14:47:00.061279Z",
"structure_string": "Tl1 Ag1 Pd2\n1.0\n0.000000 3.297683 3.297683\n3.297683 0.000000 3.297683\n3.297683 3.297683 0.000000\nTl Ag Pd\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Tl\n0.250000 0.250000 0.250000 Ag\n0.000000 0.000000 0.000000 Pd\n0.499999 0.499999 0.499999 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"Ag",
"Pd"
],
"chemical_system": "Ag-Pd-Tl",
"density": 12.157026788961623,
"density_atomic": 0.05577033836694593,
"volume": 71.72271349120463,
"volume_molar": 10.798106908329633,
"formula_full": "Tl1 Ag1 Pd2",
"formula_reduced": "TlAgPd2",
"formula_anonymous": "ABC2",
"energy": -16.18017541,
"energy_per_atom": -4.0450438525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.18017541,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001631,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.373000Z",
"spacegroup": 225
},
{
"id": "mp-1026827",
"created_at": "2022-09-04T14:46:57.650316Z",
"structure_string": "K1 Mg14 B1\n1.0\n6.368279 0.000000 -0.000000\n-3.184140 5.515091 -0.000000\n-0.000000 -0.000000 10.580103\nK Mg B\n1 14 1\ndirect\n0.166667 0.333333 0.125000 K\n0.175198 0.837598 0.125000 Mg\n0.157793 0.828896 0.625000 Mg\n0.662402 0.324802 0.125000 Mg\n0.671104 0.342207 0.625000 Mg\n0.662402 0.837598 0.125000 Mg\n0.671104 0.828896 0.625000 Mg\n0.330043 0.169957 0.403264 Mg\n0.330043 0.169957 0.846736 Mg\n0.330043 0.660087 0.403264 Mg\n0.330043 0.660087 0.846736 Mg\n0.839913 0.169957 0.403264 Mg\n0.839913 0.169957 0.846736 Mg\n0.833333 0.666667 0.365859 Mg\n0.833333 0.666667 0.884141 Mg\n0.166667 0.333333 0.625000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Mg",
"B"
],
"chemical_system": "B-K-Mg",
"density": 1.7436072343821967,
"density_atomic": 0.04305814562374811,
"volume": 371.59054966769,
"volume_molar": 13.986066219903753,
"formula_full": "K1 Mg14 B1",
"formula_reduced": "KMg14B",
"formula_anonymous": "ABC14",
"energy": -25.61622931,
"energy_per_atom": -1.601014331875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.61622931,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.22e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.249000Z",
"spacegroup": 187
},
{
"id": "mp-1238784",
"created_at": "2022-09-04T14:46:57.697471Z",
"structure_string": "Cr2 Hg1 S4\n1.0\n3.584455 0.000000 0.000000\n0.000000 6.030998 0.000000\n0.000000 1.485131 6.725468\nCr Hg S\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Hg\n0.000000 0.791159 0.686631 S\n0.500000 0.290927 0.693495 S\n0.500000 0.709073 0.306505 S\n0.000000 0.208841 0.313369 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Cr",
"Hg",
"S"
],
"chemical_system": "Cr-Hg-S",
"density": 4.943606169919232,
"density_atomic": 0.04814633268032194,
"volume": 145.39009744476334,
"volume_molar": 12.50799474174973,
"formula_full": "Cr2 Hg1 S4",
"formula_reduced": "Cr2HgS4",
"formula_anonymous": "AB2C4",
"energy": -41.49769648,
"energy_per_atom": -5.9282423542857146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.48569648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9553538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.048000Z",
"spacegroup": 10
},
{
"id": "mp-569740",
"created_at": "2022-09-04T14:46:57.650231Z",
"structure_string": "Yb8 Ni60 B36\n1.0\n5.771810 -7.879496 0.000000\n5.771810 7.879496 0.000000\n0.000000 0.000000 11.193061\nYb Ni B\n8 60 36\ndirect\n0.261128 0.261128 0.459880 Yb\n0.738872 0.738872 0.540120 Yb\n0.694517 0.194517 0.250000 Yb\n0.194517 0.694517 0.250000 Yb\n0.305483 0.805483 0.750000 Yb\n0.761128 0.761128 0.040120 Yb\n0.805483 0.305483 0.750000 Yb\n0.238872 0.238872 0.959880 Yb\n0.006974 0.815172 0.660267 Ni\n0.162916 0.635631 0.971070 Ni\n0.067459 0.567459 0.750000 Ni\n0.635631 0.162916 0.971070 Ni\n0.009852 0.169149 0.806763 Ni\n0.530749 0.742550 0.902991 Ni\n0.509852 0.669149 0.693237 Ni\n0.392044 0.053651 0.914906 Ni\n0.493026 0.684828 0.160267 Ni\n0.271395 0.503648 0.616875 Ni\n0.496352 0.728605 0.383125 Ni\n0.669149 0.509852 0.693237 Ni\n0.742550 0.530749 0.902991 Ni\n0.315172 0.506974 0.839733 Ni\n0.364369 0.837084 0.028930 Ni\n0.607956 0.946349 0.085094 Ni\n0.490148 0.330851 0.306763 Ni\n0.684828 0.493026 0.160267 Ni\n0.228605 0.996352 0.116875 Ni\n0.553651 0.892044 0.585094 Ni\n0.757450 0.969251 0.402991 Ni\n0.184828 0.993026 0.339733 Ni\n0.107956 0.446349 0.414906 Ni\n0.469251 0.257450 0.097009 Ni\n0.990148 0.830851 0.193237 Ni\n0.000000 0.000000 0.500000 Ni\n0.330851 0.490148 0.306763 Ni\n0.506974 0.315172 0.839733 Ni\n0.446349 0.107956 0.414906 Ni\n0.932541 0.432541 0.250000 Ni\n0.235262 0.235262 0.212974 Ni\n0.500000 0.500000 0.500000 Ni\n0.337084 0.864369 0.471070 Ni\n0.169149 0.009852 0.806763 Ni\n0.946349 0.607956 0.085094 Ni\n0.503648 0.271395 0.616875 Ni\n0.969251 0.757450 0.402991 Ni\n0.003648 0.771395 0.883125 Ni\n0.735262 0.735262 0.287026 Ni\n0.837084 0.364369 0.028930 Ni\n0.764738 0.764738 0.787026 Ni\n0.830851 0.990148 0.193237 Ni\n0.500000 0.500000 0.000000 Ni\n0.996352 0.228605 0.116875 Ni\n0.053651 0.392044 0.914906 Ni\n0.728605 0.496352 0.383125 Ni\n0.567459 0.067459 0.750000 Ni\n0.030749 0.242550 0.597009 Ni\n0.815172 0.006974 0.660267 Ni\n0.993026 0.184828 0.339733 Ni\n0.242550 0.030749 0.597009 Ni\n0.892044 0.553651 0.585094 Ni\n0.000000 0.000000 0.000000 Ni\n0.257450 0.469251 0.097009 Ni\n0.432541 0.932541 0.250000 Ni\n0.864369 0.337084 0.471070 Ni\n0.662916 0.135631 0.528930 Ni\n0.264738 0.264738 0.712974 Ni\n0.771395 0.003648 0.883125 Ni\n0.135631 0.662916 0.528930 Ni\n0.797768 0.094325 0.051262 B\n0.865561 0.134439 0.500000 B\n0.450278 0.048470 0.598571 B\n0.878373 0.620286 0.756011 B\n0.621627 0.879714 0.256011 B\n0.379714 0.121627 0.243989 B\n0.378373 0.120286 0.743989 B\n0.048470 0.450278 0.598571 B\n0.905675 0.202232 0.948738 B\n0.543689 0.543689 0.827250 B\n0.134439 0.865561 0.500000 B\n0.451530 0.049722 0.098571 B\n0.634439 0.365561 0.000000 B\n0.120286 0.378373 0.743989 B\n0.557873 0.557873 0.300899 B\n0.950278 0.548470 0.901429 B\n0.405675 0.702232 0.551262 B\n0.121627 0.379714 0.243989 B\n0.549722 0.951530 0.401429 B\n0.442127 0.442127 0.699101 B\n0.702232 0.405675 0.551262 B\n0.951530 0.549722 0.401429 B\n0.620286 0.878373 0.756011 B\n0.594325 0.297768 0.448738 B\n0.057873 0.057873 0.199101 B\n0.456311 0.456311 0.172750 B\n0.202232 0.905675 0.948738 B\n0.956311 0.956311 0.327250 B\n0.365561 0.634439 0.000000 B\n0.049722 0.451530 0.098571 B\n0.942127 0.942127 0.800899 B\n0.297768 0.594325 0.448738 B\n0.879714 0.621627 0.256011 B\n0.548470 0.950278 0.901429 B\n0.043689 0.043689 0.672750 B\n0.094325 0.797768 0.051262 B\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Yb",
"Ni",
"B"
],
"chemical_system": "B-Ni-Yb",
"density": 8.63645614852074,
"density_atomic": 0.1021513257422121,
"volume": 1018.09740837288,
"volume_molar": 5.8953133659737365,
"formula_full": "Yb8 Ni60 B36",
"formula_reduced": "Yb2(Ni5B3)3",
"formula_anonymous": "A2B9C15",
"energy": -642.4561179,
"energy_per_atom": -6.177462672115384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -642.4561179,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.120000Z",
"spacegroup": 64
},
{
"id": "mp-1205749",
"created_at": "2022-09-04T14:46:57.754212Z",
"structure_string": "Nd3 Sn3 Ir3\n1.0\n3.751638 -6.498027 0.000000\n3.751638 6.498027 0.000000\n0.000000 0.000000 4.189690\nNd Sn Ir\n3 3 3\ndirect\n0.590896 0.000000 0.000000 Nd\n0.000000 0.590896 0.000000 Nd\n0.409104 0.409104 0.000000 Nd\n0.251179 0.000000 0.500000 Sn\n0.000000 0.251179 0.500000 Sn\n0.748821 0.748821 0.500000 Sn\n0.333333 0.666667 0.500000 Ir\n0.666667 0.333333 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Nd",
"Sn",
"Ir"
],
"chemical_system": "Ir-Nd-Sn",
"density": 11.100146348081196,
"density_atomic": 0.04405834566139984,
"volume": 204.27457874082256,
"volume_molar": 13.668558520743746,
"formula_full": "Nd3 Sn3 Ir3",
"formula_reduced": "NdSnIr",
"formula_anonymous": "ABC",
"energy": -59.91495182,
"energy_per_atom": -6.657216868888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.91495182,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.17e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.083000Z",
"spacegroup": 189
},
{
"id": "mp-1073164",
"created_at": "2022-09-04T14:46:57.755397Z",
"structure_string": "Mg8 Si12\n1.0\n3.684753 0.000000 0.000000\n0.064364 5.292363 0.000000\n1.309044 0.578036 20.021744\nMg Si\n8 12\ndirect\n0.736508 0.056365 0.218103 Mg\n0.440532 0.842699 0.785305 Mg\n0.294366 0.834237 0.075504 Mg\n0.905366 0.058352 0.929346 Mg\n0.961523 0.382510 0.725064 Mg\n0.209874 0.552947 0.281122 Mg\n0.074130 0.517632 0.567058 Mg\n0.652232 0.770289 0.425395 Mg\n0.350929 0.320135 0.015052 Si\n0.857273 0.578581 0.985149 Si\n0.264812 0.327171 0.135941 Si\n0.920736 0.560449 0.862472 Si\n0.036065 0.998291 0.638386 Si\n0.194675 0.024721 0.329188 Si\n0.098462 0.023025 0.517413 Si\n0.606514 0.275989 0.483435 Si\n0.533190 0.720203 0.657667 Si\n0.680932 0.281531 0.362187 Si\n0.748910 0.581245 0.170761 Si\n0.432761 0.293608 0.835434 Si\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2602926555835103,
"density_atomic": 0.05122359863254487,
"volume": 390.4450396675765,
"volume_molar": 11.756574939609648,
"formula_full": "Mg8 Si12",
"formula_reduced": "Mg2Si3",
"formula_anonymous": "A2B3",
"energy": -76.3209988,
"energy_per_atom": -3.81604994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.1729988,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.503000Z",
"spacegroup": 1
},
{
"id": "mp-5369",
"created_at": "2022-09-04T14:47:00.068708Z",
"structure_string": "Pr1 B2 Rh3\n1.0\n2.769507 -4.796926 0.000000\n2.769507 4.796926 0.000000\n0.000000 0.000000 3.118352\nPr B Rh\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"B",
"Rh"
],
"chemical_system": "B-Pr-Rh",
"density": 9.44444178644721,
"density_atomic": 0.0724153496306752,
"volume": 82.85536188944113,
"volume_molar": 8.316110866982568,
"formula_full": "Pr1 B2 Rh3",
"formula_reduced": "PrB2Rh3",
"formula_anonymous": "AB2C3",
"energy": -44.04999814,
"energy_per_atom": -7.341666356666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.04999814,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008931,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.859000Z",
"spacegroup": 191
},
{
"id": "mp-1196790",
"created_at": "2022-09-04T14:46:57.669345Z",
"structure_string": "U4 Co2 P4 O44\n1.0\n18.256119 0.000000 0.000000\n0.000000 6.977421 0.000000\n0.000000 6.855513 7.014775\nU Co P O\n4 2 4 44\ndirect\n0.697029 0.433343 0.048198 U\n0.802971 0.433343 0.548198 U\n0.302971 0.566657 0.951802 U\n0.197029 0.566657 0.451802 U\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.748231 0.930553 0.549527 P\n0.751769 0.930553 0.049527 P\n0.251769 0.069447 0.450473 P\n0.248231 0.069447 0.950473 P\n0.701553 0.727112 0.076665 O\n0.798447 0.727112 0.576665 O\n0.298447 0.272888 0.923335 O\n0.201553 0.272888 0.423335 O\n0.702510 0.137471 0.020197 O\n0.797490 0.137471 0.520197 O\n0.297490 0.862529 0.979803 O\n0.202510 0.862529 0.479803 O\n0.698493 0.075878 0.372952 O\n0.801507 0.075878 0.872952 O\n0.301507 0.924122 0.627048 O\n0.198493 0.924122 0.127048 O\n0.699624 0.781483 0.728069 O\n0.800376 0.781483 0.228069 O\n0.300376 0.218517 0.271931 O\n0.199624 0.218517 0.771931 O\n0.796096 0.433244 0.049295 O\n0.703904 0.433244 0.549295 O\n0.203904 0.566756 0.950705 O\n0.296096 0.566756 0.450705 O\n0.597814 0.430754 0.050207 O\n0.902186 0.430754 0.550207 O\n0.402186 0.569246 0.949793 O\n0.097814 0.569246 0.449793 O\n0.507604 0.895013 0.878398 O\n0.992396 0.895013 0.378398 O\n0.492396 0.104987 0.121602 O\n0.007604 0.104987 0.621602 O\n0.053351 0.245907 0.293009 O\n0.446649 0.245907 0.793009 O\n0.946649 0.754093 0.706991 O\n0.553351 0.754093 0.206991 O\n0.068679 0.781089 0.672595 O\n0.431321 0.781089 0.172595 O\n0.931321 0.218911 0.327405 O\n0.568679 0.218911 0.827405 O\n0.570463 0.817914 0.483080 O\n0.929537 0.817914 0.983080 O\n0.429537 0.182086 0.516920 O\n0.070463 0.182086 0.016920 O\n0.549459 0.037307 0.542356 O\n0.950541 0.037307 0.042356 O\n0.450541 0.962693 0.457644 O\n0.049459 0.962693 0.957644 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"U",
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P-U",
"density": 3.52690697792262,
"density_atomic": 0.06043334431888706,
"volume": 893.5464454037095,
"volume_molar": 9.964930499664433,
"formula_full": "U4 Co2 P4 O44",
"formula_reduced": "U2Co(PO11)2",
"formula_anonymous": "AB2C2D22",
"energy": -372.10215517,
"energy_per_atom": -6.890780651296296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.59815517,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.754000Z",
"spacegroup": 14
}
]
}