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=-formation_energy&page=30",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=28",
"results": [
{
"id": "mp-1195347",
"created_at": "2022-09-04T14:43:03.523066Z",
"structure_string": "Pr6 Ge26 Pt8\n1.0\n6.533595 6.529667 0.000000\n-6.533595 6.529667 0.000000\n0.000000 0.066781 9.262818\nPr Ge Pt\n6 26 8\ndirect\n0.000193 0.999440 0.503013 Pr\n0.999440 0.000193 0.003013 Pr\n0.748478 0.499913 0.251860 Pr\n0.499913 0.748478 0.751860 Pr\n0.499288 0.254905 0.753940 Pr\n0.254905 0.499288 0.253940 Pr\n0.002428 0.497706 0.749770 Ge\n0.497706 0.002428 0.249770 Ge\n0.151175 0.170671 0.255139 Ge\n0.170671 0.151175 0.755139 Ge\n0.166510 0.840467 0.752934 Ge\n0.840467 0.166510 0.252934 Ge\n0.687424 0.501436 0.614834 Ge\n0.501436 0.687424 0.114834 Ge\n0.385249 0.002560 0.505865 Ge\n0.002560 0.385249 0.005865 Ge\n0.999787 0.668455 0.100750 Ge\n0.668455 0.999787 0.600750 Ge\n0.502097 0.260339 0.141601 Ge\n0.260339 0.502097 0.641601 Ge\n0.001311 0.665355 0.409764 Ge\n0.665355 0.001311 0.909764 Ge\n0.212964 0.871874 0.252850 Ge\n0.871874 0.212964 0.752850 Ge\n0.378172 0.996745 0.986245 Ge\n0.996745 0.378172 0.486245 Ge\n0.662612 0.501933 0.917886 Ge\n0.501933 0.662612 0.417886 Ge\n0.885354 0.749967 0.753524 Ge\n0.749967 0.885354 0.253524 Ge\n0.496919 0.346504 0.423184 Ge\n0.346504 0.496919 0.923184 Ge\n0.748843 0.250548 0.503694 Pt\n0.250548 0.748843 0.003694 Pt\n0.252526 0.748240 0.502868 Pt\n0.748240 0.252526 0.002868 Pt\n0.754885 0.752025 0.501861 Pt\n0.752025 0.754885 0.001861 Pt\n0.249609 0.247093 0.006718 Pt\n0.247093 0.249609 0.506718 Pt\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Ge",
"Pt"
],
"chemical_system": "Ge-Pr-Pt",
"density": 9.023425025521298,
"density_atomic": 0.05061084878360635,
"volume": 790.3443819135597,
"volume_molar": 11.898912791896638,
"formula_full": "Pr6 Ge26 Pt8",
"formula_reduced": "Pr3Ge13Pt4",
"formula_anonymous": "A3B4C13",
"energy": -218.30316723000004,
"energy_per_atom": -5.457579180750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.30316723000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026342,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.452000Z",
"spacegroup": 9
},
{
"id": "mp-616175",
"created_at": "2022-09-04T14:43:03.525536Z",
"structure_string": "Eu4 S4 O16\n1.0\n5.428381 0.000000 0.000000\n0.000000 6.975253 0.000000\n0.000000 0.000000 8.442493\nEu S O\n4 4 16\ndirect\n0.250000 0.340959 0.688849 Eu\n0.750000 0.840959 0.811151 Eu\n0.750000 0.659041 0.311151 Eu\n0.250000 0.159041 0.188849 Eu\n0.750000 0.186545 0.442658 S\n0.250000 0.686545 0.057342 S\n0.250000 0.813455 0.557342 S\n0.750000 0.313455 0.942658 S\n0.525279 0.311305 0.424764 O\n0.250000 0.899216 0.397900 O\n0.974721 0.188695 0.924764 O\n0.025279 0.811305 0.075236 O\n0.474721 0.811305 0.075236 O\n0.974721 0.311305 0.424764 O\n0.250000 0.600784 0.897900 O\n0.750000 0.399216 0.102100 O\n0.250000 0.958795 0.686299 O\n0.750000 0.041205 0.313701 O\n0.025279 0.688695 0.575236 O\n0.250000 0.541205 0.186299 O\n0.474721 0.688695 0.575236 O\n0.750000 0.458795 0.813701 O\n0.750000 0.100784 0.602100 O\n0.525279 0.188695 0.924764 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Eu",
"S",
"O"
],
"chemical_system": "Eu-O-S",
"density": 5.153548329607258,
"density_atomic": 0.07507757667544437,
"volume": 319.66934819633946,
"volume_molar": 8.021224214565867,
"formula_full": "Eu4 S4 O16",
"formula_reduced": "EuSO4",
"formula_anonymous": "ABC4",
"energy": -199.48909269,
"energy_per_atom": -8.31204552875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.49709269,
"band_gap": 1.2805,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.2956505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.459000Z",
"spacegroup": 62
},
{
"id": "mp-6915",
"created_at": "2022-09-04T14:43:03.526733Z",
"structure_string": "As2 Pd1 O6\n1.0\n2.463969 -4.267720 0.000000\n2.463969 4.267720 0.000000\n0.000000 0.000000 4.738544\nAs Pd O\n2 1 6\ndirect\n0.333333 0.666667 0.500000 As\n0.666667 0.333333 0.500000 As\n0.000000 0.000000 0.000000 Pd\n0.372746 0.372746 0.718941 O\n0.627254 0.000000 0.718941 O\n0.000000 0.627254 0.718941 O\n0.372746 0.000000 0.281059 O\n0.000000 0.372746 0.281059 O\n0.627254 0.627254 0.281059 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"As",
"Pd",
"O"
],
"chemical_system": "As-O-Pd",
"density": 5.869564293176505,
"density_atomic": 0.09031012397400864,
"volume": 99.65660109812505,
"volume_molar": 6.668289771956441,
"formula_full": "As2 Pd1 O6",
"formula_reduced": "As2PdO6",
"formula_anonymous": "AB2C6",
"energy": -56.5382408,
"energy_per_atom": -6.282026755555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.4162408,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.847000Z",
"spacegroup": 162
},
{
"id": "mp-1016260",
"created_at": "2022-09-04T14:43:03.804877Z",
"structure_string": "Mg3 Fe1\n1.0\n2.933391 0.000000 0.000000\n0.000000 4.669568 0.000000\n0.000000 0.000000 5.148822\nMg Fe\n3 1\ndirect\n0.500000 0.000000 0.663173 Mg\n0.500000 0.500000 0.320174 Mg\n0.000000 0.500000 0.857841 Mg\n0.000000 0.000000 0.158813 Fe\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Fe"
],
"chemical_system": "Fe-Mg",
"density": 3.031625337107046,
"density_atomic": 0.05671598172708999,
"volume": 70.52685818342148,
"volume_molar": 10.61806668352805,
"formula_full": "Mg3 Fe1",
"formula_reduced": "Mg3Fe",
"formula_anonymous": "AB3",
"energy": -12.22543664,
"energy_per_atom": -3.05635916,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.22543664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2339427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.488000Z",
"spacegroup": 25
},
{
"id": "mp-1175695",
"created_at": "2022-09-04T14:43:03.413379Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-5.069367 0.000000 0.000000\n-0.070713 -5.755876 0.000000\n1.026241 1.309235 9.633648\nLi Mn Co O\n9 2 5 16\ndirect\n0.383618 0.315918 0.735633 Li\n0.624307 0.195121 0.263542 Li\n0.865603 0.059347 0.739778 Li\n0.867547 0.557410 0.738071 Li\n0.132453 0.442590 0.261929 Li\n0.375693 0.804879 0.736458 Li\n0.616382 0.684082 0.264367 Li\n0.134397 0.940653 0.260222 Li\n0.500000 0.500000 0.500000 Li\n0.246163 0.127947 0.000441 Mn\n0.753837 0.872053 0.999559 Mn\n0.500000 0.000000 0.500000 Co\n0.008286 0.744210 0.503857 Co\n0.249503 0.624310 0.998684 Co\n0.750497 0.375690 0.001316 Co\n0.991714 0.255790 0.496143 Co\n0.058671 0.352419 0.894314 O\n0.319478 0.203379 0.386268 O\n0.579714 0.100977 0.891152 O\n0.559894 0.595275 0.892658 O\n0.833837 0.460258 0.377464 O\n0.074855 0.847225 0.886103 O\n0.314000 0.741731 0.388377 O\n0.796906 0.962217 0.387995 O\n0.686000 0.258269 0.611623 O\n0.925145 0.152775 0.113897 O\n0.203094 0.037783 0.612005 O\n0.166163 0.539742 0.622536 O\n0.440106 0.404725 0.107342 O\n0.680522 0.796621 0.613732 O\n0.941329 0.647581 0.105686 O\n0.420286 0.899023 0.108848 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.2710272109500185,
"density_atomic": 0.11383977845973413,
"volume": 281.0968225075966,
"volume_molar": 5.290014476029634,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -203.85969553,
"energy_per_atom": -6.3706154853125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.34169553,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1166294,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.221000Z",
"spacegroup": 2
},
{
"id": "mp-566287",
"created_at": "2022-09-04T14:43:03.428362Z",
"structure_string": "Ba8 Eu8 Zn4 Pt4 O32\n1.0\n5.852604 0.000000 0.000000\n0.000000 10.536130 0.000000\n0.000000 0.000000 13.617987\nBa Eu Zn Pt O\n8 8 4 4 32\ndirect\n0.250000 0.398879 0.082619 Ba\n0.750000 0.177211 0.215205 Ba\n0.250000 0.101121 0.582619 Ba\n0.250000 0.822789 0.784795 Ba\n0.750000 0.322789 0.715205 Ba\n0.750000 0.601121 0.917381 Ba\n0.250000 0.677211 0.284795 Ba\n0.750000 0.898879 0.417381 Ba\n0.250000 0.190410 0.860033 Eu\n0.250000 0.309590 0.360033 Eu\n0.750000 0.809590 0.139967 Eu\n0.750000 0.987102 0.918333 Eu\n0.250000 0.487102 0.581667 Eu\n0.750000 0.690410 0.639967 Eu\n0.750000 0.512898 0.418333 Eu\n0.250000 0.012898 0.081667 Eu\n0.750000 0.278419 0.973893 Zn\n0.250000 0.721581 0.026107 Zn\n0.750000 0.221581 0.473893 Zn\n0.250000 0.778419 0.526107 Zn\n0.750000 0.527907 0.192186 Pt\n0.750000 0.972093 0.692186 Pt\n0.250000 0.472093 0.807814 Pt\n0.250000 0.027907 0.307814 Pt\n0.489451 0.559271 0.723202 O\n0.750000 0.822064 0.789492 O\n0.505831 0.357317 0.494774 O\n0.994858 0.623628 0.111573 O\n0.005831 0.857317 0.005226 O\n0.989451 0.440729 0.276798 O\n0.505142 0.623628 0.111573 O\n0.994169 0.357317 0.494774 O\n0.494858 0.376372 0.888427 O\n0.989451 0.059271 0.776798 O\n0.250000 0.620673 0.903598 O\n0.505142 0.876372 0.611573 O\n0.750000 0.379327 0.096402 O\n0.510549 0.440729 0.276798 O\n0.494169 0.857317 0.005226 O\n0.750000 0.677936 0.289492 O\n0.510549 0.059271 0.776798 O\n0.010549 0.559271 0.723202 O\n0.489451 0.940729 0.223202 O\n0.005831 0.642683 0.505226 O\n0.994858 0.876372 0.611573 O\n0.750000 0.120673 0.596402 O\n0.005142 0.376372 0.888427 O\n0.494169 0.642683 0.505226 O\n0.994169 0.142683 0.994774 O\n0.250000 0.177936 0.210508 O\n0.505831 0.142683 0.994774 O\n0.250000 0.322064 0.710508 O\n0.010549 0.940729 0.223202 O\n0.494858 0.123628 0.388427 O\n0.250000 0.879327 0.403598 O\n0.005142 0.123628 0.388427 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"Zn",
"Pt",
"O"
],
"chemical_system": "Ba-Eu-O-Pt-Zn",
"density": 7.649339102675279,
"density_atomic": 0.06668756367271227,
"volume": 839.7367802314019,
"volume_molar": 9.0303805212548,
"formula_full": "Ba8 Eu8 Zn4 Pt4 O32",
"formula_reduced": "Ba2Eu2ZnPtO8",
"formula_anonymous": "ABC2D2E8",
"energy": -426.78023271,
"energy_per_atom": -7.621075584107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.79623271,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.885000Z",
"spacegroup": 62
},
{
"id": "mp-3457",
"created_at": "2022-09-04T14:43:03.432212Z",
"structure_string": "Er4 P20 O56\n1.0\n8.794976 0.000000 0.000000\n0.000000 9.152602 0.000000\n0.000000 0.000000 12.765233\nEr P O\n4 20 56\ndirect\n0.021192 0.554831 0.750000 Er\n0.521192 0.945169 0.750000 Er\n0.478808 0.054831 0.250000 Er\n0.978808 0.445169 0.250000 Er\n0.426166 0.503125 0.750000 P\n0.926166 0.996875 0.750000 P\n0.073834 0.003125 0.250000 P\n0.573834 0.496875 0.250000 P\n0.009254 0.794991 0.081221 P\n0.509254 0.705009 0.418779 P\n0.490746 0.294991 0.918779 P\n0.990746 0.205009 0.581221 P\n0.990746 0.205009 0.918779 P\n0.490746 0.294991 0.581221 P\n0.509254 0.705009 0.081221 P\n0.009254 0.794991 0.418779 P\n0.757442 0.727501 0.928854 P\n0.257442 0.772499 0.571146 P\n0.742558 0.227501 0.071146 P\n0.242558 0.272499 0.428854 P\n0.242558 0.272499 0.071146 P\n0.742558 0.227501 0.428854 P\n0.257442 0.772499 0.928854 P\n0.757442 0.727501 0.571146 P\n0.829566 0.605919 0.869789 O\n0.329566 0.894081 0.630211 O\n0.670434 0.105919 0.130211 O\n0.170434 0.394081 0.369789 O\n0.170434 0.394081 0.130211 O\n0.670434 0.105919 0.369789 O\n0.329566 0.894081 0.869789 O\n0.829566 0.605919 0.630211 O\n0.268945 0.440528 0.750000 O\n0.768945 0.059472 0.750000 O\n0.231055 0.940528 0.250000 O\n0.731055 0.559472 0.250000 O\n0.976208 0.930892 0.153110 O\n0.476208 0.569108 0.346890 O\n0.523792 0.430892 0.846890 O\n0.023792 0.069108 0.653110 O\n0.023792 0.069108 0.846890 O\n0.523792 0.430892 0.653110 O\n0.476208 0.569108 0.153110 O\n0.885316 0.818935 0.993713 O\n0.976208 0.930892 0.346890 O\n0.461271 0.661229 0.750000 O\n0.538729 0.338771 0.250000 O\n0.038729 0.161229 0.250000 O\n0.841986 0.338820 0.378332 O\n0.341986 0.161180 0.121668 O\n0.658014 0.838820 0.621668 O\n0.158014 0.661180 0.878332 O\n0.158014 0.661180 0.621668 O\n0.658014 0.838820 0.878332 O\n0.341986 0.161180 0.378332 O\n0.841986 0.338820 0.121668 O\n0.163429 0.843041 0.473524 O\n0.663429 0.656959 0.026476 O\n0.336571 0.343041 0.526476 O\n0.836571 0.156959 0.973524 O\n0.836571 0.156959 0.526476 O\n0.336571 0.343041 0.973524 O\n0.663429 0.656959 0.473524 O\n0.163429 0.843041 0.026476 O\n0.009079 0.651674 0.365698 O\n0.509079 0.848326 0.134302 O\n0.490921 0.151674 0.634302 O\n0.990921 0.348326 0.865698 O\n0.990921 0.348326 0.634302 O\n0.490921 0.151674 0.865698 O\n0.509079 0.848326 0.365698 O\n0.009079 0.651674 0.134302 O\n0.885316 0.818935 0.506287 O\n0.385316 0.681065 0.993713 O\n0.614684 0.318935 0.493713 O\n0.114684 0.181065 0.006287 O\n0.114684 0.181065 0.493713 O\n0.614684 0.318935 0.006287 O\n0.385316 0.681065 0.506287 O\n0.961271 0.838771 0.750000 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Er",
"P",
"O"
],
"chemical_system": "Er-O-P",
"density": 3.5301139037777367,
"density_atomic": 0.07785419249145248,
"volume": 1027.5618748313793,
"volume_molar": 7.735152812305086,
"formula_full": "Er4 P20 O56",
"formula_reduced": "ErP5O14",
"formula_anonymous": "AB5C14",
"energy": -629.4533155299999,
"energy_per_atom": -7.868166444124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -590.98131553,
"band_gap": 5.444100000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000536,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.768000Z",
"spacegroup": 62
},
{
"id": "mp-1105786",
"created_at": "2022-09-04T14:43:03.432958Z",
"structure_string": "Dy14 Rh6\n1.0\n4.900126 -8.487268 0.000000\n4.900126 8.487268 0.000000\n0.000000 0.000000 6.154417\nDy Rh\n14 6\ndirect\n0.666667 0.333333 0.535006 Dy\n0.333333 0.666667 0.035006 Dy\n0.875463 0.750925 0.742273 Dy\n0.249075 0.124537 0.742273 Dy\n0.875463 0.124537 0.742273 Dy\n0.124537 0.249075 0.242273 Dy\n0.750925 0.875463 0.242273 Dy\n0.124537 0.875463 0.242273 Dy\n0.459329 0.918659 0.547280 Dy\n0.081341 0.540671 0.547280 Dy\n0.459329 0.540671 0.547280 Dy\n0.540671 0.081341 0.047280 Dy\n0.918659 0.459329 0.047280 Dy\n0.540671 0.459329 0.047280 Dy\n0.189608 0.379215 0.812351 Rh\n0.620785 0.810392 0.812351 Rh\n0.189608 0.810392 0.812351 Rh\n0.810392 0.620785 0.312351 Rh\n0.379215 0.189608 0.312351 Rh\n0.810392 0.189608 0.312351 Rh\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Dy",
"Rh"
],
"chemical_system": "Dy-Rh",
"density": 9.38253789363904,
"density_atomic": 0.039069505776662364,
"volume": 511.9081903499974,
"volume_molar": 15.413915892422791,
"formula_full": "Dy14 Rh6",
"formula_reduced": "Dy7Rh3",
"formula_anonymous": "A3B7",
"energy": -121.01536833,
"energy_per_atom": -6.0507684165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.01536833,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.071000Z",
"spacegroup": 186
},
{
"id": "mp-1227942",
"created_at": "2022-09-04T14:43:03.437728Z",
"structure_string": "Ba1 Ga1 Ge1\n1.0\n2.203452 -3.816491 0.000000\n2.203452 3.816491 0.000000\n0.000000 0.000000 5.104419\nBa Ga Ge\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Ba\n0.000000 0.000000 0.500000 Ga\n0.333333 0.666667 0.500000 Ge\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Ge"
],
"chemical_system": "Ba-Ga-Ge",
"density": 5.409808442693306,
"density_atomic": 0.034944361190382876,
"volume": 85.85076097558301,
"volume_molar": 17.23351223160253,
"formula_full": "Ba1 Ga1 Ge1",
"formula_reduced": "BaGaGe",
"formula_anonymous": "ABC",
"energy": -11.19638082,
"energy_per_atom": -3.73212694,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.19638082,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.806000Z",
"spacegroup": 187
},
{
"id": "mp-27762",
"created_at": "2022-09-04T14:43:03.440253Z",
"structure_string": "U2 Br2 N2\n1.0\n3.840053 0.000000 0.000000\n0.000000 3.840053 0.000000\n0.000000 0.000000 8.705434\nU Br N\n2 2 2\ndirect\n0.500000 0.000000 0.133855 U\n0.000000 0.500000 0.866145 U\n0.500000 0.000000 0.662537 Br\n0.000000 0.500000 0.337463 Br\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Br",
"N"
],
"chemical_system": "Br-N-U",
"density": 8.587629679124085,
"density_atomic": 0.04673975010723557,
"volume": 128.37039107470895,
"volume_molar": 12.884409407802417,
"formula_full": "U2 Br2 N2",
"formula_reduced": "UBrN",
"formula_anonymous": "ABC",
"energy": -53.22836256,
"energy_per_atom": -8.87139376,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.43836256,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.397000Z",
"spacegroup": 129
},
{
"id": "mp-1208250",
"created_at": "2022-09-04T14:43:03.460390Z",
"structure_string": "Tm4 P8 O8\n1.0\n-4.803768 4.803768 7.443173\n4.803768 -4.803768 7.443173\n4.803768 4.803768 -7.443173\nTm P O\n4 8 8\ndirect\n0.875000 0.125000 0.750000 Tm\n0.375000 0.125000 0.250000 Tm\n0.875000 0.625000 0.750000 Tm\n0.875000 0.125000 0.250000 Tm\n0.665913 0.305965 0.359948 P\n0.946017 0.305965 0.640052 P\n0.055965 0.196017 0.140052 P\n0.803983 0.944035 0.859948 P\n0.084087 0.944035 0.140052 P\n0.055965 0.915913 0.859948 P\n0.694035 0.053983 0.359948 P\n0.694035 0.334087 0.640052 P\n0.473814 0.267845 0.205970 O\n0.061875 0.267845 0.794030 O\n0.017845 0.311875 0.294030 O\n0.688125 0.982155 0.705970 O\n0.276186 0.982155 0.294030 O\n0.017845 0.723814 0.705970 O\n0.732155 0.938125 0.205970 O\n0.732155 0.526186 0.794030 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tm",
"P",
"O"
],
"chemical_system": "O-P-Tm",
"density": 2.541472196006142,
"density_atomic": 0.02911037777195099,
"volume": 687.0402080206186,
"volume_molar": 20.687264202399234,
"formula_full": "Tm4 P8 O8",
"formula_reduced": "Tm(PO)2",
"formula_anonymous": "AB2C2",
"energy": -131.55476432,
"energy_per_atom": -6.577738216,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.05876432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.005054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.098000Z",
"spacegroup": 141
},
{
"id": "mp-1197152",
"created_at": "2022-09-04T14:43:01.837874Z",
"structure_string": "Nd8 Tm8 S24\n1.0\n3.950629 0.000000 0.000000\n0.000000 11.012848 0.000000\n0.000000 4.288635 21.088615\nNd Tm S\n8 8 24\ndirect\n0.250000 0.303435 0.765477 Nd\n0.750000 0.696565 0.234523 Nd\n0.250000 0.907476 0.863127 Nd\n0.750000 0.092524 0.136873 Nd\n0.250000 0.692532 0.731848 Nd\n0.750000 0.307468 0.268152 Nd\n0.250000 0.798744 0.536366 Nd\n0.750000 0.201256 0.463634 Nd\n0.250000 0.552739 0.417040 Tm\n0.750000 0.447261 0.582960 Tm\n0.250000 0.970622 0.351791 Tm\n0.750000 0.029378 0.648209 Tm\n0.250000 0.820404 0.046497 Tm\n0.750000 0.179596 0.953503 Tm\n0.250000 0.477083 0.088474 Tm\n0.750000 0.522917 0.911526 Tm\n0.250000 0.085257 0.037577 S\n0.750000 0.914743 0.962423 S\n0.250000 0.204574 0.366570 S\n0.750000 0.795426 0.633430 S\n0.250000 0.746158 0.323711 S\n0.750000 0.253842 0.676289 S\n0.250000 0.636058 0.963756 S\n0.750000 0.363942 0.036244 S\n0.250000 0.504607 0.221010 S\n0.750000 0.495393 0.778990 S\n0.250000 0.252995 0.174288 S\n0.750000 0.747005 0.825712 S\n0.250000 0.875462 0.163922 S\n0.750000 0.124538 0.836078 S\n0.250000 0.355058 0.514753 S\n0.750000 0.644942 0.485247 S\n0.250000 0.057291 0.555086 S\n0.750000 0.942709 0.444914 S\n0.250000 0.961007 0.728706 S\n0.750000 0.038993 0.271294 S\n0.250000 0.548602 0.633448 S\n0.750000 0.451398 0.366552 S\n0.250000 0.342188 0.900350 S\n0.750000 0.657812 0.099650 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"Tm",
"S"
],
"chemical_system": "Nd-S-Tm",
"density": 5.927102398191692,
"density_atomic": 0.043595939432549455,
"volume": 917.5166430783536,
"volume_molar": 13.813535935651311,
"formula_full": "Nd8 Tm8 S24",
"formula_reduced": "NdTmS3",
"formula_anonymous": "ABC3",
"energy": -268.11191419,
"energy_per_atom": -6.70279785475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.03991419,
"band_gap": 0.6389999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022459,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.052000Z",
"spacegroup": 11
}
]
}