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=64",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=62",
"results": [
{
"id": "mp-1327635",
"created_at": "2022-09-04T14:39:09.284796Z",
"structure_string": "Li4 Ni2 P4 O14\n1.0\n5.114915 0.000000 0.000000\n-2.469593 6.598813 0.000000\n-0.065715 -3.729386 7.833240\nLi Ni P O\n4 2 4 14\ndirect\n0.065285 0.301741 0.008526 Li\n0.322411 0.860602 0.749055 Li\n0.677589 0.139398 0.250945 Li\n0.934715 0.698259 0.991474 Li\n0.145016 0.817208 0.334140 Ni\n0.854984 0.182792 0.665860 Ni\n0.253143 0.250538 0.395547 P\n0.480469 0.693300 0.140906 P\n0.519531 0.306700 0.859094 P\n0.746857 0.749462 0.604453 P\n0.997873 0.280422 0.433692 O\n0.438478 0.136600 0.551438 O\n0.155010 0.139357 0.258987 O\n0.199427 0.231313 0.852733 O\n0.305404 0.623160 0.988016 O\n0.456526 0.483150 0.314999 O\n0.649150 0.149500 0.846978 O\n0.350850 0.850500 0.153022 O\n0.543474 0.516850 0.685001 O\n0.694596 0.376840 0.011984 O\n0.800573 0.768687 0.147267 O\n0.844990 0.860643 0.741013 O\n0.561522 0.863400 0.448562 O\n0.002127 0.719578 0.566308 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.0965873051806776,
"density_atomic": 0.09077485554665535,
"volume": 264.3903959468685,
"volume_molar": 6.634150749934066,
"formula_full": "Li4 Ni2 P4 O14",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -102.70998664,
"energy_per_atom": -4.2795827766666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.11798664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0115365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.646000Z",
"spacegroup": 2
},
{
"id": "mp-1247528",
"created_at": "2022-09-04T14:39:09.471712Z",
"structure_string": "Mg2 Ti2 Al2 S8\n1.0\n6.366903 -0.001462 3.677100\n2.105527 5.941717 3.703771\n0.023006 0.048943 7.314345\nMg Ti Al S\n2 2 2 8\ndirect\n0.874917 0.875034 0.875141 Mg\n0.125084 0.124972 0.124859 Mg\n0.500002 0.499995 0.999997 Ti\n0.499998 0.999995 0.500008 Ti\n0.500000 0.500014 0.499981 Al\n0.000002 0.499992 0.500012 Al\n0.747699 0.735535 0.735527 S\n0.260295 0.265062 0.714248 S\n0.260379 0.714242 0.265064 S\n0.718763 0.264500 0.264451 S\n0.739616 0.285759 0.734928 S\n0.281235 0.735498 0.735545 S\n0.252302 0.264457 0.264486 S\n0.739712 0.734941 0.285753 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Al",
"S"
],
"chemical_system": "Al-Mg-S-Ti",
"density": 2.7419198526677655,
"density_atomic": 0.05082616975635511,
"volume": 275.44865306812727,
"volume_molar": 11.848504006633346,
"formula_full": "Mg2 Ti2 Al2 S8",
"formula_reduced": "MgTiAlS4",
"formula_anonymous": "ABCD4",
"energy": -80.76696617,
"energy_per_atom": -5.769069012142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.74296617,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9996216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.425000Z",
"spacegroup": 74
},
{
"id": "mp-744790",
"created_at": "2022-09-04T14:39:09.216657Z",
"structure_string": "Cr2 H20 S2 O18\n1.0\n5.890691 0.000000 0.000000\n0.915561 7.209700 0.000000\n0.896048 3.012840 11.990946\nCr H S O\n2 20 2 18\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.342489 0.042841 0.266470 H\n0.657511 0.957159 0.733530 H\n0.419515 0.524098 0.824181 H\n0.580485 0.475902 0.175819 H\n0.931529 0.638753 0.291826 H\n0.068471 0.361247 0.708174 H\n0.326494 0.698913 0.089890 H\n0.673506 0.301087 0.910110 H\n0.394814 0.292517 0.399095 H\n0.605186 0.707483 0.600905 H\n0.173181 0.784780 0.490148 H\n0.826819 0.215220 0.509852 H\n0.339860 0.090544 0.459784 H\n0.660140 0.909456 0.540216 H\n0.755529 0.739177 0.365077 H\n0.244471 0.260823 0.634923 H\n0.747450 0.283595 0.035642 H\n0.252550 0.716405 0.964358 H\n0.561014 0.673373 0.209740 H\n0.438986 0.326627 0.790260 H\n0.703316 0.040433 0.228660 S\n0.296684 0.959567 0.771340 S\n0.708072 0.249166 0.178437 O\n0.291928 0.750834 0.821563 O\n0.820878 0.612364 0.355430 O\n0.179122 0.387636 0.644570 O\n0.451894 0.154414 0.405822 O\n0.548106 0.845586 0.594178 O\n0.437859 0.996448 0.207663 O\n0.562141 0.003552 0.792337 O\n0.836264 0.928404 0.150007 O\n0.163736 0.071596 0.849993 O\n0.192885 0.745267 0.036108 O\n0.807115 0.254733 0.963892 O\n0.250585 0.499285 0.422571 O\n0.749415 0.500715 0.577429 O\n0.014692 0.755609 0.512266 O\n0.985308 0.244391 0.487734 O\n0.538783 0.615564 0.149075 O\n0.461217 0.384436 0.850925 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Cr",
"H",
"S",
"O"
],
"chemical_system": "Cr-H-O-S",
"density": 1.5529791430503899,
"density_atomic": 0.08247311673102238,
"volume": 509.256854412071,
"volume_molar": 7.301943953010283,
"formula_full": "Cr2 H20 S2 O18",
"formula_reduced": "CrH10SO9",
"formula_anonymous": "ABC9D10",
"energy": -236.01174879,
"energy_per_atom": -5.619327352142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.64774879,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9791678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.382000Z",
"spacegroup": 2
},
{
"id": "mp-1173235",
"created_at": "2022-09-04T14:39:09.218868Z",
"structure_string": "Sr3 Ir2 O7\n1.0\n5.705155 1.209336 0.309099\n1.016687 5.742616 0.309099\n1.938811 2.005183 6.389455\nSr Ir O\n3 2 7\ndirect\n0.306527 0.306527 0.608409 Sr\n0.500000 0.500000 0.000000 Sr\n0.693473 0.693473 0.391591 Sr\n0.082636 0.082636 0.200218 Ir\n0.917364 0.917364 0.799782 Ir\n0.000000 0.000000 0.000000 O\n0.219738 0.219738 0.325132 O\n0.330948 0.756021 0.258755 O\n0.243979 0.669052 0.741245 O\n0.756021 0.330948 0.258755 O\n0.669052 0.243979 0.741245 O\n0.780262 0.780262 0.674867 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Ir",
"O"
],
"chemical_system": "Ir-O-Sr",
"density": 6.437536488612037,
"density_atomic": 0.06126949298482101,
"volume": 195.85603561258287,
"volume_molar": 9.828938459621225,
"formula_full": "Sr3 Ir2 O7",
"formula_reduced": "Sr3Ir2O7",
"formula_anonymous": "A2B3C7",
"energy": -81.94929089,
"energy_per_atom": -6.829107574166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.14029089,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.205000Z",
"spacegroup": 12
},
{
"id": "mp-1217505",
"created_at": "2022-09-04T14:39:09.223468Z",
"structure_string": "Tm6 Ag4 Pb8\n1.0\n-2.470141 -4.285926 0.000713\n-4.940283 0.000000 0.000000\n0.000000 0.004629 -23.451854\nTm Ag Pb\n6 4 8\ndirect\n0.999629 0.000185 0.232864 Tm\n0.999750 0.000125 0.574584 Tm\n0.999988 0.000006 0.912035 Tm\n0.999990 0.000005 0.097620 Tm\n0.000352 0.999824 0.420916 Tm\n0.000806 0.999597 0.757696 Tm\n0.332984 0.333508 0.165204 Ag\n0.332911 0.333545 0.505075 Ag\n0.333995 0.333003 0.846055 Ag\n0.666607 0.666697 0.164696 Ag\n0.666585 0.666708 0.501340 Pb\n0.667519 0.666241 0.832648 Pb\n0.666118 0.666941 0.030284 Pb\n0.666869 0.666565 0.353659 Pb\n0.666623 0.666689 0.688039 Pb\n0.333343 0.333328 0.299492 Pb\n0.333102 0.333449 0.639646 Pb\n0.332828 0.333586 0.978148 Pb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tm",
"Ag",
"Pb"
],
"chemical_system": "Ag-Pb-Tm",
"density": 10.375574387819677,
"density_atomic": 0.03624923464073768,
"volume": 496.5622082340797,
"volume_molar": 16.613152856011443,
"formula_full": "Tm6 Ag4 Pb8",
"formula_reduced": "Tm3(AgPb2)2",
"formula_anonymous": "A2B3C4",
"energy": -70.13161204,
"energy_per_atom": -3.8962006688888886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.13161204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0534458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.202000Z",
"spacegroup": 156
},
{
"id": "mp-1202759",
"created_at": "2022-09-04T14:39:09.229639Z",
"structure_string": "La18 C18 O72\n1.0\n6.395745 -11.077755 0.000000\n6.395745 11.077755 0.000000\n0.000000 0.000000 10.079174\nLa C O\n18 18 72\ndirect\n0.895661 0.451119 0.259844 La\n0.555459 0.104339 0.259844 La\n0.548881 0.444541 0.259844 La\n0.895661 0.451119 0.740156 La\n0.555459 0.104339 0.740156 La\n0.548881 0.444541 0.740156 La\n0.227973 0.117336 0.243643 La\n0.889363 0.772027 0.243643 La\n0.882664 0.110637 0.243643 La\n0.227973 0.117336 0.756357 La\n0.889363 0.772027 0.756357 La\n0.882664 0.110637 0.756357 La\n0.213193 0.437565 0.244333 La\n0.224371 0.786807 0.244333 La\n0.562435 0.775629 0.244333 La\n0.213193 0.437565 0.755667 La\n0.224371 0.786807 0.755667 La\n0.562435 0.775629 0.755667 La\n0.174094 0.976892 0.500000 C\n0.802798 0.825906 0.500000 C\n0.023108 0.197202 0.500000 C\n0.778997 0.534660 0.500000 C\n0.755663 0.221003 0.500000 C\n0.465340 0.244337 0.500000 C\n0.133996 0.498476 0.500000 C\n0.364481 0.866004 0.500000 C\n0.501524 0.635519 0.500000 C\n0.086883 0.202206 0.000000 C\n0.115323 0.913117 0.000000 C\n0.797794 0.884677 0.000000 C\n0.442466 0.572566 0.000000 C\n0.130100 0.557534 0.000000 C\n0.427434 0.869900 0.000000 C\n0.845742 0.536214 0.000000 C\n0.690472 0.154258 0.000000 C\n0.463786 0.309528 0.000000 C\n0.179144 0.081307 0.500000 O\n0.902163 0.820856 0.500000 O\n0.918693 0.097837 0.500000 O\n0.173088 0.927878 0.387227 O\n0.754790 0.826912 0.387227 O\n0.072122 0.245210 0.387227 O\n0.173088 0.927878 0.612773 O\n0.754790 0.826912 0.612773 O\n0.072122 0.245210 0.612773 O\n0.834443 0.472732 0.500000 O\n0.638289 0.165557 0.500000 O\n0.527268 0.361711 0.500000 O\n0.812492 0.247959 0.387517 O\n0.435466 0.187508 0.387517 O\n0.752041 0.564534 0.387517 O\n0.812492 0.247959 0.612483 O\n0.435466 0.187508 0.612483 O\n0.752041 0.564534 0.612483 O\n0.233432 0.494418 0.500000 O\n0.260986 0.766568 0.500000 O\n0.505582 0.739014 0.500000 O\n0.084806 0.498498 0.387778 O\n0.413693 0.915194 0.387778 O\n0.501502 0.586307 0.387778 O\n0.084806 0.498498 0.612222 O\n0.413693 0.915194 0.612222 O\n0.501502 0.586307 0.612222 O\n0.166938 0.029762 0.000000 O\n0.862825 0.833062 0.000000 O\n0.970238 0.137175 0.000000 O\n0.144838 0.234703 0.111925 O\n0.089865 0.855162 0.111925 O\n0.765297 0.910135 0.111925 O\n0.144838 0.234703 0.888075 O\n0.089865 0.855162 0.888075 O\n0.765297 0.910135 0.888075 O\n0.185471 0.495533 0.000000 O\n0.310062 0.814529 0.000000 O\n0.504467 0.689938 0.000000 O\n0.412210 0.515404 0.112406 O\n0.103194 0.587790 0.112406 O\n0.484596 0.896806 0.112406 O\n0.412210 0.515404 0.887594 O\n0.103194 0.587790 0.887594 O\n0.484596 0.896806 0.887594 O\n0.848948 0.436222 0.000000 O\n0.587274 0.151052 0.000000 O\n0.563778 0.412726 0.000000 O\n0.845314 0.585342 0.112079 O\n0.740028 0.154686 0.112079 O\n0.414658 0.259972 0.112079 O\n0.845314 0.585342 0.887921 O\n0.740028 0.154686 0.887921 O\n0.414658 0.259972 0.887921 O\n0.666667 0.333333 0.237616 O\n0.666667 0.333333 0.762384 O\n0.000000 0.000000 0.255488 O\n0.000000 0.000000 0.744512 O\n0.333333 0.666667 0.259632 O\n0.333333 0.666667 0.740368 O\n0.340526 0.010110 0.193620 O\n0.669584 0.659474 0.193620 O\n0.989890 0.330416 0.193620 O\n0.340526 0.010110 0.806380 O\n0.669584 0.659474 0.806380 O\n0.989890 0.330416 0.806380 O\n0.326497 0.335007 0.304508 O\n0.008511 0.673503 0.304508 O\n0.664993 0.991489 0.304508 O\n0.326497 0.335007 0.695492 O\n0.008511 0.673503 0.695492 O\n0.664993 0.991489 0.695492 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"La",
"C",
"O"
],
"chemical_system": "C-La-O",
"density": 4.497674385670641,
"density_atomic": 0.07561812791944046,
"volume": 1428.2289574142521,
"volume_molar": 7.963885017645066,
"formula_full": "La18 C18 O72",
"formula_reduced": "LaCO4",
"formula_anonymous": "ABC4",
"energy": -886.9567929200002,
"energy_per_atom": -8.212562897407409,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -837.49279292,
"band_gap": 0.0405999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0255455,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.525000Z",
"spacegroup": 174
},
{
"id": "mp-1935",
"created_at": "2022-09-04T14:39:09.234596Z",
"structure_string": "Ba4 Mg8\n1.0\n3.333021 -5.772962 0.000000\n3.333021 5.772962 0.000000\n0.000000 0.000000 10.588289\nBa Mg\n4 8\ndirect\n0.333333 0.666667 0.443115 Ba\n0.666667 0.333333 0.943115 Ba\n0.666667 0.333333 0.556885 Ba\n0.333333 0.666667 0.056885 Ba\n0.161353 0.322706 0.750000 Mg\n0.838647 0.161353 0.250000 Mg\n0.322706 0.161353 0.250000 Mg\n0.677294 0.838647 0.750000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.838647 0.677294 0.250000 Mg\n0.161353 0.838647 0.750000 Mg\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ba",
"Mg"
],
"chemical_system": "Ba-Mg",
"density": 3.0309751611862388,
"density_atomic": 0.02945023163819205,
"volume": 407.4670837032737,
"volume_molar": 20.448534442731802,
"formula_full": "Ba4 Mg8",
"formula_reduced": "BaMg2",
"formula_anonymous": "AB2",
"energy": -21.34200117,
"energy_per_atom": -1.7785000975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.34200117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6362957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.404000Z",
"spacegroup": 194
},
{
"id": "mp-752582",
"created_at": "2022-09-04T14:39:09.237031Z",
"structure_string": "Li8 V2 O8 F2\n1.0\n4.306906 3.023832 0.000000\n-4.306906 3.023832 0.000000\n0.000000 0.110082 8.970413\nLi V O F\n8 2 8 2\ndirect\n0.123854 0.362419 0.578309 Li\n0.886779 0.254580 0.251476 Li\n0.155546 0.531964 0.958196 Li\n0.531964 0.155546 0.458196 Li\n0.362419 0.123854 0.078309 Li\n0.741624 0.943226 0.964527 Li\n0.254580 0.886779 0.751476 Li\n0.943226 0.741624 0.464527 Li\n0.641470 0.461312 0.772325 V\n0.461312 0.641470 0.272325 V\n0.700614 0.901242 0.368174 O\n0.415846 0.766108 0.097711 O\n0.358008 0.560111 0.753847 O\n0.157207 0.536855 0.371607 O\n0.766108 0.415846 0.597711 O\n0.560111 0.358008 0.253847 O\n0.901242 0.700614 0.868174 O\n0.536855 0.157207 0.871607 O\n0.030345 0.197741 0.065547 F\n0.197741 0.030345 0.565547 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.298410855741165,
"density_atomic": 0.08559817582678247,
"volume": 233.64983899274029,
"volume_molar": 7.035361094828094,
"formula_full": "Li8 V2 O8 F2",
"formula_reduced": "Li4VO4F",
"formula_anonymous": "ABC4D4",
"energy": -128.97053189,
"energy_per_atom": -6.4485265945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.15053189,
"band_gap": 3.8303,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.58e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.411000Z",
"spacegroup": 9
},
{
"id": "mp-1112542",
"created_at": "2022-09-04T14:39:09.243236Z",
"structure_string": "Cs2 Tl2 I6\n1.0\n0.000000 6.315359 6.315359\n6.315359 0.000000 6.315359\n6.315359 6.315359 0.000000\nCs Tl I\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.757619 0.242381 0.242381 I\n0.242381 0.242381 0.757619 I\n0.242381 0.757619 0.757619 I\n0.242381 0.757619 0.242381 I\n0.757619 0.242381 0.757619 I\n0.757619 0.757619 0.242381 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Tl",
"I"
],
"chemical_system": "Cs-I-Tl",
"density": 4.7334818856371115,
"density_atomic": 0.019850702214207264,
"volume": 503.7605164840436,
"volume_molar": 30.337167395972106,
"formula_full": "Cs2 Tl2 I6",
"formula_reduced": "CsTlI3",
"formula_anonymous": "ABC3",
"energy": -26.47737672,
"energy_per_atom": -2.647737672,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.20337672,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.167000Z",
"spacegroup": 225
},
{
"id": "mp-1196647",
"created_at": "2022-09-04T14:39:09.244674Z",
"structure_string": "Nd26 Mg4 Si8 B16 O86\n1.0\n16.097783 0.000000 0.000000\n0.000000 9.322977 0.000000\n0.000000 3.328616 11.454477\nNd Mg Si B O\n26 4 8 16 86\ndirect\n0.627073 0.321410 0.637994 Nd\n0.127073 0.678590 0.362006 Nd\n0.372927 0.678590 0.362006 Nd\n0.872927 0.321410 0.637994 Nd\n0.369328 0.822048 0.644494 Nd\n0.869328 0.177952 0.355506 Nd\n0.630672 0.177952 0.355506 Nd\n0.130672 0.822048 0.644494 Nd\n0.250000 0.053717 0.361973 Nd\n0.750000 0.946283 0.638027 Nd\n0.250000 0.461423 0.651586 Nd\n0.750000 0.538577 0.348414 Nd\n0.421766 0.142219 0.800437 Nd\n0.921766 0.857781 0.199563 Nd\n0.578234 0.857781 0.199563 Nd\n0.078234 0.142219 0.800437 Nd\n0.413648 0.358868 0.217273 Nd\n0.913648 0.641132 0.782727 Nd\n0.586352 0.641132 0.782727 Nd\n0.086352 0.358868 0.217273 Nd\n0.393261 0.739387 0.003316 Nd\n0.893261 0.260613 0.996684 Nd\n0.606739 0.260613 0.996684 Nd\n0.106739 0.739387 0.003316 Nd\n0.250000 0.271830 0.012260 Nd\n0.750000 0.728170 0.987740 Nd\n0.417311 0.245719 0.508842 Mg\n0.917311 0.754281 0.491158 Mg\n0.582689 0.754281 0.491158 Mg\n0.082689 0.245719 0.508842 Mg\n0.404527 0.042233 0.114325 Si\n0.904527 0.957767 0.885675 Si\n0.595473 0.957767 0.885675 Si\n0.095473 0.042233 0.114325 Si\n0.410572 0.464711 0.879471 Si\n0.910572 0.535289 0.120529 Si\n0.589428 0.535289 0.120529 Si\n0.089428 0.464711 0.879471 Si\n0.532791 0.990553 0.610084 B\n0.032791 0.009447 0.389916 B\n0.467209 0.009447 0.389916 B\n0.967209 0.990553 0.610084 B\n0.467429 0.492356 0.610138 B\n0.967429 0.507644 0.389862 B\n0.532571 0.507644 0.389862 B\n0.032571 0.492356 0.610138 B\n0.250000 0.142128 0.621048 B\n0.750000 0.857872 0.378952 B\n0.250000 0.870055 0.858161 B\n0.750000 0.129945 0.141839 B\n0.250000 0.528325 0.182782 B\n0.750000 0.471675 0.817218 B\n0.250000 0.350886 0.404565 B\n0.750000 0.649114 0.595435 B\n0.416797 0.861121 0.173954 O\n0.916797 0.138879 0.826046 O\n0.583203 0.138879 0.826046 O\n0.083203 0.861121 0.173954 O\n0.472025 0.160497 0.380435 O\n0.972025 0.839503 0.619565 O\n0.527975 0.839503 0.619565 O\n0.027975 0.160497 0.380435 O\n0.396147 0.924734 0.426239 O\n0.896147 0.075266 0.573761 O\n0.603853 0.075266 0.573761 O\n0.103853 0.924734 0.426239 O\n0.427787 0.645004 0.820617 O\n0.927787 0.354996 0.179383 O\n0.572213 0.354996 0.179383 O\n0.072213 0.645004 0.820617 O\n0.327216 0.919795 0.810879 O\n0.827216 0.080205 0.189121 O\n0.672784 0.080205 0.189121 O\n0.172784 0.919795 0.810879 O\n0.471622 0.338553 0.629990 O\n0.971622 0.661447 0.370010 O\n0.528378 0.661447 0.370010 O\n0.028378 0.338553 0.629990 O\n0.604499 0.424201 0.420306 O\n0.104499 0.575799 0.579694 O\n0.395501 0.575799 0.579694 O\n0.895501 0.424201 0.420306 O\n0.455597 0.443599 0.383472 O\n0.955597 0.556401 0.616528 O\n0.544403 0.556401 0.616528 O\n0.044403 0.443599 0.383472 O\n0.250000 0.019197 0.576272 O\n0.750000 0.980803 0.423728 O\n0.458758 0.053380 0.633129 O\n0.958758 0.946620 0.366871 O\n0.541242 0.946620 0.366871 O\n0.041242 0.053380 0.633129 O\n0.347301 0.131985 0.188798 O\n0.847301 0.868015 0.811202 O\n0.652699 0.868015 0.811202 O\n0.152699 0.131985 0.188798 O\n0.322034 0.214183 0.639197 O\n0.822034 0.785817 0.360803 O\n0.677966 0.785817 0.360803 O\n0.177966 0.214183 0.639197 O\n0.673693 0.409596 0.804636 O\n0.173693 0.590404 0.195364 O\n0.326307 0.590404 0.195364 O\n0.826307 0.409596 0.804636 O\n0.339641 0.374567 0.824703 O\n0.839641 0.625433 0.175297 O\n0.660359 0.625433 0.175297 O\n0.160359 0.374567 0.824703 O\n0.250000 0.483545 0.434643 O\n0.750000 0.516455 0.565357 O\n0.322185 0.277038 0.389981 O\n0.822185 0.722962 0.610019 O\n0.677815 0.722962 0.610019 O\n0.177815 0.277038 0.389981 O\n0.377842 0.451334 0.012524 O\n0.877842 0.548666 0.987476 O\n0.622158 0.548666 0.987476 O\n0.122158 0.451334 0.012524 O\n0.499778 0.384797 0.871876 O\n0.999778 0.615203 0.128124 O\n0.500222 0.615203 0.128124 O\n0.000222 0.384797 0.871876 O\n0.500978 0.102789 0.099346 O\n0.000978 0.897211 0.900654 O\n0.499022 0.897211 0.900654 O\n0.999022 0.102789 0.099346 O\n0.250000 0.820333 0.320000 O\n0.750000 0.179667 0.680000 O\n0.250000 0.687833 0.687113 O\n0.750000 0.312167 0.312887 O\n0.250000 0.387762 0.166126 O\n0.750000 0.612238 0.833874 O\n0.355150 0.077061 0.988844 O\n0.855150 0.922939 0.011156 O\n0.644850 0.922939 0.011156 O\n0.144850 0.077061 0.988844 O\n0.250000 0.758197 0.963944 O\n0.750000 0.241803 0.036056 O\n0.750000 0.227647 0.546574 O\n0.250000 0.772353 0.453426 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Nd",
"Mg",
"Si",
"B",
"O"
],
"chemical_system": "B-Mg-Nd-O-Si",
"density": 5.429702553759078,
"density_atomic": 0.08143893574127309,
"volume": 1719.0794394068719,
"volume_molar": 7.394670258378623,
"formula_full": "Nd26 Mg4 Si8 B16 O86",
"formula_reduced": "Nd13Mg2Si4B8O43",
"formula_anonymous": "A2B4C8D13E43",
"energy": -1169.29291509,
"energy_per_atom": -8.352092250642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1129.30291509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8006902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.915000Z",
"spacegroup": 11
},
{
"id": "mp-691",
"created_at": "2022-09-04T14:39:09.249306Z",
"structure_string": "Sn4 Se4\n1.0\n4.219403 0.000000 0.000000\n0.000000 4.524019 0.000000\n0.000000 0.000000 11.789801\nSn Se\n4 4\ndirect\n0.250000 0.400280 0.621878 Sn\n0.750000 0.599720 0.378122 Sn\n0.750000 0.900280 0.878122 Sn\n0.250000 0.099720 0.121878 Sn\n0.250000 0.014384 0.355145 Se\n0.750000 0.985616 0.644855 Se\n0.750000 0.514384 0.144855 Se\n0.250000 0.485616 0.855145 Se\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sn",
"Se"
],
"chemical_system": "Se-Sn",
"density": 5.834020472859625,
"density_atomic": 0.035547419938709704,
"volume": 225.05149498313725,
"volume_molar": 16.94114726296108,
"formula_full": "Sn4 Se4",
"formula_reduced": "SnSe",
"formula_anonymous": "AB",
"energy": -35.37033107,
"energy_per_atom": -4.42129138375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.48233107,
"band_gap": 0.4719999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.381000Z",
"spacegroup": 62
},
{
"id": "mp-1177603",
"created_at": "2022-09-04T14:39:10.405432Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.457888 0.000000 0.000000\n-0.052441 8.867443 0.000000\n-0.365387 -0.152056 12.427692\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.003721 0.002231 0.999049 Li\n0.000133 0.897063 0.750626 Li\n0.000799 0.000042 0.500442 Li\n0.006911 0.103805 0.249232 Li\n0.290188 0.194473 0.952835 Li\n0.294223 0.807234 0.450504 Li\n0.498247 0.498560 0.000678 Li\n0.497385 0.602269 0.747308 Li\n0.503048 0.503647 0.500512 Li\n0.502828 0.398384 0.249589 Li\n0.708987 0.194376 0.552624 Li\n0.707462 0.804267 0.049048 Li\n0.210128 0.498172 0.852719 Mn\n0.288684 0.992524 0.142770 Mn\n0.789276 0.499434 0.645426 Mn\n0.790802 0.502429 0.147270 Mn\n0.214381 0.499601 0.356032 V\n0.284116 0.003548 0.640974 V\n0.715281 0.002693 0.858009 V\n0.716507 0.998291 0.359236 V\n0.999177 0.199856 0.750979 P\n0.004853 0.799136 0.249945 P\n0.155267 0.646088 0.603247 P\n0.152288 0.355523 0.106343 P\n0.347978 0.851998 0.894875 P\n0.348932 0.148808 0.397000 P\n0.500152 0.293938 0.750603 P\n0.505066 0.704594 0.250551 P\n0.647055 0.853903 0.602108 P\n0.646847 0.145170 0.105021 P\n0.846535 0.643974 0.893188 P\n0.842844 0.354909 0.397265 P\n0.017712 0.588673 0.893976 O\n0.012665 0.410890 0.395183 O\n0.070767 0.088195 0.666604 O\n0.078526 0.907445 0.164565 O\n0.125624 0.295655 0.812767 O\n0.127161 0.702881 0.309952 O\n0.143725 0.821785 0.588182 O\n0.135808 0.179693 0.093279 O\n0.252972 0.599315 0.702614 O\n0.249146 0.938573 0.979432 O\n0.250116 0.591698 0.504099 O\n0.242696 0.404170 0.211287 O\n0.251037 0.064635 0.482788 O\n0.276027 0.902583 0.785648 O\n0.254606 0.408105 0.012600 O\n0.272026 0.096978 0.288692 O\n0.347003 0.676881 0.906103 O\n0.348014 0.323561 0.410765 O\n0.381419 0.198244 0.685525 O\n0.387868 0.795704 0.182769 O\n0.423346 0.402949 0.835595 O\n0.431690 0.597032 0.334400 O\n0.471143 0.901237 0.589142 O\n0.467405 0.103697 0.092591 O\n0.526294 0.892466 0.908443 O\n0.526491 0.108179 0.408625 O\n0.576544 0.399931 0.665736 O\n0.582577 0.596654 0.164891 O\n0.615136 0.197817 0.816168 O\n0.619810 0.804994 0.315244 O\n0.641755 0.681332 0.588712 O\n0.646533 0.318841 0.092831 O\n0.722670 0.904633 0.712029 O\n0.746272 0.590895 0.988233 O\n0.721449 0.093631 0.212866 O\n0.747866 0.939507 0.518405 O\n0.754940 0.595424 0.788724 O\n0.747473 0.410328 0.496059 O\n0.743731 0.059849 0.018383 O\n0.746963 0.401413 0.296337 O\n0.858006 0.820595 0.906084 O\n0.854097 0.179331 0.411262 O\n0.873409 0.287236 0.688723 O\n0.876447 0.710762 0.185394 O\n0.932959 0.090521 0.837570 O\n0.935403 0.910962 0.334650 O\n0.983481 0.590336 0.604980 O\n0.981093 0.412845 0.105089 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9332642263827893,
"density_atomic": 0.08583001139064349,
"volume": 932.0749083428524,
"volume_molar": 7.016357871130945,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -606.55878101,
"energy_per_atom": -7.581984762625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.11078101,
"band_gap": 0.1815999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.841000Z",
"spacegroup": 1
}
]
}