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=total_magnetization&page=11503",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=11501",
"results": [
{
"id": "mp-774678",
"created_at": "2022-09-04T14:39:57.824948Z",
"structure_string": "Li8 Ti6 V8 Cr4 O36\n1.0\n2.952113 0.000000 0.000000\n0.000000 9.080656 0.000000\n0.000000 0.000000 25.588618\nLi Ti V Cr O\n8 6 8 4 36\ndirect\n0.000000 0.946808 0.988364 Li\n0.000000 0.919865 0.208418 Li\n0.000000 0.080135 0.708418 Li\n0.000000 0.053192 0.488364 Li\n0.000000 0.443438 0.506741 Li\n0.000000 0.429986 0.303200 Li\n0.000000 0.570014 0.803200 Li\n0.000000 0.556562 0.006741 Li\n0.000000 0.745975 0.104536 Ti\n0.000000 0.254025 0.604536 Ti\n0.000000 0.235587 0.393908 Ti\n0.500000 0.405704 0.696071 Ti\n0.500000 0.594296 0.196071 Ti\n0.000000 0.764413 0.893908 Ti\n0.000000 0.772780 0.308221 V\n0.500000 0.897194 0.586354 V\n0.500000 0.102806 0.086354 V\n0.000000 0.227220 0.808221 V\n0.000000 0.253253 0.194282 V\n0.500000 0.399939 0.913036 V\n0.500000 0.600061 0.413036 V\n0.000000 0.746747 0.694282 V\n0.000000 0.749437 0.499738 Cr\n0.500000 0.900832 0.804611 Cr\n0.500000 0.099168 0.304611 Cr\n0.000000 0.250563 0.999738 Cr\n0.000000 0.738802 0.422127 O\n0.000000 0.759892 0.577819 O\n0.500000 0.812135 0.938847 O\n0.500000 0.795006 0.159499 O\n0.500000 0.856954 0.659902 O\n0.000000 0.853641 0.755782 O\n0.500000 0.900090 0.506901 O\n0.500000 0.892148 0.277316 O\n0.000000 0.944747 0.855114 O\n0.000000 0.952971 0.084196 O\n0.000000 0.047029 0.584196 O\n0.000000 0.055253 0.355114 O\n0.500000 0.107852 0.777316 O\n0.500000 0.099910 0.006901 O\n0.000000 0.146359 0.255782 O\n0.500000 0.143046 0.159902 O\n0.500000 0.204994 0.659499 O\n0.500000 0.187865 0.438847 O\n0.000000 0.240108 0.077819 O\n0.000000 0.261198 0.922127 O\n0.500000 0.310072 0.561272 O\n0.500000 0.299490 0.340558 O\n0.500000 0.349080 0.839699 O\n0.000000 0.355947 0.744082 O\n0.500000 0.401706 0.992145 O\n0.500000 0.392360 0.216031 O\n0.000000 0.439459 0.646564 O\n0.000000 0.453005 0.414688 O\n0.000000 0.546995 0.914688 O\n0.000000 0.560541 0.146564 O\n0.500000 0.607640 0.716031 O\n0.500000 0.598294 0.492145 O\n0.000000 0.644053 0.244082 O\n0.500000 0.650920 0.339699 O\n0.500000 0.700510 0.840558 O\n0.500000 0.689928 0.061272 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti-V",
"density": 3.713992856974239,
"density_atomic": 0.09038464519618551,
"volume": 685.9572205591462,
"volume_molar": 6.662791834750878,
"formula_full": "Li8 Ti6 V8 Cr4 O36",
"formula_reduced": "Li4Ti3V4Cr2O18",
"formula_anonymous": "A2B3C4D4E18",
"energy": -518.79112556,
"energy_per_atom": -8.367598799354838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.46312556,
"band_gap": 0.2237999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0171537,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.013000Z",
"spacegroup": 26
},
{
"id": "mp-1213496",
"created_at": "2022-09-04T14:41:14.426348Z",
"structure_string": "K24 As24 O24 F120\n1.0\n0.000000 -0.000000 -9.720366\n0.000000 -11.697097 0.000000\n-29.513803 0.000000 0.000000\nK As O F\n24 24 24 120\ndirect\n0.770933 0.661644 0.833789 K\n0.229067 0.338356 0.166211 K\n0.270933 0.838356 0.666211 K\n0.729067 0.661644 0.166211 K\n0.729067 0.161644 0.333789 K\n0.270933 0.338356 0.833789 K\n0.229067 0.838356 0.333789 K\n0.770933 0.161644 0.666211 K\n0.750000 0.179582 0.000000 K\n0.250000 0.820418 0.000000 K\n0.250000 0.320418 0.500000 K\n0.750000 0.679582 0.500000 K\n0.749666 0.676582 0.667382 K\n0.250334 0.323418 0.332618 K\n0.249666 0.823418 0.832618 K\n0.750334 0.676582 0.332618 K\n0.750334 0.176582 0.167382 K\n0.249666 0.323418 0.667382 K\n0.250334 0.823418 0.167382 K\n0.749666 0.176582 0.832618 K\n0.750000 0.659626 0.000000 K\n0.250000 0.340374 0.000000 K\n0.250000 0.840374 0.500000 K\n0.750000 0.159626 0.500000 K\n0.579174 0.894093 0.757532 As\n0.420826 0.105907 0.242468 As\n0.079174 0.605907 0.742468 As\n0.920826 0.894093 0.242468 As\n0.920826 0.394093 0.257532 As\n0.079174 0.105907 0.757532 As\n0.420826 0.605907 0.257532 As\n0.579174 0.394093 0.742468 As\n0.891954 0.903915 0.583779 As\n0.108046 0.096085 0.416221 As\n0.391954 0.596085 0.916221 As\n0.608046 0.903915 0.416221 As\n0.608046 0.403915 0.083779 As\n0.391954 0.096085 0.583779 As\n0.108046 0.596085 0.083779 As\n0.891954 0.403915 0.916221 As\n0.928069 0.895805 0.919243 As\n0.071931 0.104195 0.080757 As\n0.428069 0.604195 0.580757 As\n0.571931 0.895805 0.080757 As\n0.571931 0.395805 0.419243 As\n0.428069 0.104195 0.919243 As\n0.071931 0.604195 0.419243 As\n0.928069 0.395805 0.580757 As\n0.762073 0.824721 0.918367 O\n0.237927 0.175279 0.081633 O\n0.262073 0.675279 0.581633 O\n0.737927 0.824721 0.081633 O\n0.737927 0.324721 0.418367 O\n0.262073 0.175279 0.918367 O\n0.237927 0.675279 0.418367 O\n0.762073 0.324721 0.581633 O\n0.749250 0.830995 0.755392 O\n0.250750 0.169005 0.244608 O\n0.249250 0.669005 0.744608 O\n0.750750 0.830995 0.244608 O\n0.750750 0.330995 0.255392 O\n0.249250 0.169005 0.755392 O\n0.250750 0.669005 0.255392 O\n0.749250 0.330995 0.744608 O\n0.896767 0.558109 0.920167 O\n0.103233 0.441891 0.079833 O\n0.396767 0.941891 0.579833 O\n0.603233 0.558109 0.079833 O\n0.603233 0.058109 0.420167 O\n0.396767 0.441891 0.920167 O\n0.103233 0.941891 0.420167 O\n0.896767 0.058109 0.579833 O\n0.879266 0.994143 0.876309 F\n0.120734 0.005857 0.123691 F\n0.379266 0.505857 0.623691 F\n0.620734 0.994143 0.123691 F\n0.620734 0.494143 0.376309 F\n0.379266 0.005857 0.876309 F\n0.120734 0.505857 0.376309 F\n0.879266 0.494143 0.623691 F\n0.727797 0.917384 0.556659 F\n0.272203 0.082616 0.443341 F\n0.227797 0.582616 0.943341 F\n0.772203 0.917384 0.443341 F\n0.772203 0.417384 0.056659 F\n0.227797 0.082616 0.556659 F\n0.272203 0.582616 0.056659 F\n0.727797 0.417384 0.943341 F\n0.978926 0.796257 0.962853 F\n0.021074 0.203743 0.037147 F\n0.478926 0.703743 0.537147 F\n0.521074 0.796257 0.037147 F\n0.521074 0.296257 0.462853 F\n0.478926 0.203743 0.962853 F\n0.021074 0.703743 0.462853 F\n0.978926 0.296257 0.537147 F\n0.623848 0.985219 0.803383 F\n0.376152 0.014781 0.196617 F\n0.123848 0.514781 0.696617 F\n0.876152 0.985219 0.196617 F\n0.876152 0.485219 0.303383 F\n0.123848 0.014781 0.803383 F\n0.376152 0.514781 0.303383 F\n0.623848 0.485219 0.696617 F\n0.556429 0.604454 0.890122 F\n0.443571 0.395546 0.109878 F\n0.056429 0.895546 0.609878 F\n0.943571 0.604454 0.109878 F\n0.943571 0.104454 0.390122 F\n0.056429 0.395546 0.890122 F\n0.443571 0.895546 0.390122 F\n0.556429 0.104454 0.609878 F\n0.622755 0.504622 0.781308 F\n0.377245 0.495378 0.218692 F\n0.122755 0.995378 0.718692 F\n0.877245 0.504622 0.218692 F\n0.877245 0.004622 0.281308 F\n0.122755 0.495378 0.781308 F\n0.377245 0.995378 0.281308 F\n0.622755 0.004622 0.718692 F\n0.598053 0.549878 0.579997 F\n0.401947 0.450122 0.420003 F\n0.098053 0.950122 0.920003 F\n0.901947 0.549878 0.420003 F\n0.901947 0.049878 0.079997 F\n0.098053 0.450122 0.579997 F\n0.401947 0.950122 0.079997 F\n0.598053 0.049878 0.920003 F\n0.531387 0.783240 0.796972 F\n0.468613 0.216760 0.203028 F\n0.031387 0.716760 0.703028 F\n0.968613 0.783240 0.203028 F\n0.968613 0.283240 0.296972 F\n0.031387 0.216760 0.796972 F\n0.468613 0.716760 0.296972 F\n0.531387 0.283240 0.703028 F\n0.983524 0.795358 0.876456 F\n0.016476 0.204642 0.123544 F\n0.483524 0.704642 0.623544 F\n0.516476 0.795358 0.123544 F\n0.516476 0.295358 0.376456 F\n0.483524 0.204642 0.876456 F\n0.016476 0.704642 0.376456 F\n0.983524 0.295358 0.623544 F\n0.868678 0.752513 0.586684 F\n0.131322 0.247487 0.413316 F\n0.368678 0.747487 0.913316 F\n0.631322 0.752513 0.413316 F\n0.631322 0.252513 0.086684 F\n0.368678 0.247487 0.586684 F\n0.131322 0.747487 0.086684 F\n0.868678 0.252513 0.913316 F\n0.811938 0.911359 0.638487 F\n0.188062 0.088641 0.361513 F\n0.311938 0.588641 0.861513 F\n0.688062 0.911359 0.361513 F\n0.688062 0.411359 0.138487 F\n0.311938 0.088641 0.638487 F\n0.188062 0.588641 0.138487 F\n0.811938 0.411359 0.861513 F\n0.531903 0.802077 0.711108 F\n0.468097 0.197923 0.288892 F\n0.031903 0.697923 0.788892 F\n0.968097 0.802077 0.288892 F\n0.968097 0.302077 0.211108 F\n0.031903 0.197923 0.711108 F\n0.468097 0.697923 0.211108 F\n0.531903 0.302077 0.788892 F\n0.971936 0.883275 0.529952 F\n0.028064 0.116725 0.470048 F\n0.471936 0.616725 0.970048 F\n0.528064 0.883275 0.470048 F\n0.528064 0.383275 0.029952 F\n0.471936 0.116725 0.529952 F\n0.028064 0.616725 0.029952 F\n0.971936 0.383275 0.970048 F\n0.875753 0.995100 0.961364 F\n0.124247 0.004900 0.038636 F\n0.375753 0.504900 0.538636 F\n0.624247 0.995100 0.038636 F\n0.624247 0.495100 0.461364 F\n0.375753 0.004900 0.961364 F\n0.124247 0.504900 0.461364 F\n0.875753 0.495100 0.538636 F\n0.906087 0.557543 0.740899 F\n0.093913 0.442457 0.259101 F\n0.406087 0.942457 0.759101 F\n0.593913 0.557543 0.259101 F\n0.593913 0.057543 0.240899 F\n0.406087 0.442457 0.740899 F\n0.093913 0.942457 0.240899 F\n0.906087 0.057543 0.759101 F\n",
"nsites": 192,
"nelements": 4,
"elements": [
"K",
"As",
"O",
"F"
],
"chemical_system": "As-F-K-O",
"density": 2.6722606445366113,
"density_atomic": 0.057215717113068575,
"volume": 3355.7212893193905,
"volume_molar": 10.525326018546904,
"formula_full": "K24 As24 O24 F120",
"formula_reduced": "KAsOF5",
"formula_anonymous": "ABCD5",
"energy": -936.98319764,
"energy_per_atom": -4.8801208210416664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -865.05519764,
"band_gap": 0.5423,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.017723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.650000Z",
"spacegroup": 60
},
{
"id": "mp-772671",
"created_at": "2022-09-04T14:46:54.116372Z",
"structure_string": "Li40 Cr8 O32\n1.0\n9.126515 0.000000 0.000000\n0.000000 9.179791 0.000000\n0.000000 0.000000 9.466796\nLi Cr O\n40 8 32\ndirect\n0.108559 0.607582 0.141136 Li\n0.108559 0.892418 0.641136 Li\n0.114732 0.111753 0.839734 Li\n0.114732 0.388247 0.339734 Li\n0.125011 0.851549 0.380346 Li\n0.125011 0.648451 0.880346 Li\n0.150410 0.872000 0.114038 Li\n0.150410 0.628000 0.614038 Li\n0.161168 0.115555 0.393897 Li\n0.161168 0.384445 0.893897 Li\n0.338832 0.884445 0.893897 Li\n0.338832 0.615555 0.393897 Li\n0.349590 0.372000 0.114038 Li\n0.349590 0.128000 0.614038 Li\n0.374989 0.351549 0.380346 Li\n0.374989 0.148451 0.880346 Li\n0.385268 0.888247 0.339734 Li\n0.385268 0.611753 0.839734 Li\n0.391441 0.107582 0.141136 Li\n0.391441 0.392418 0.641136 Li\n0.608559 0.607582 0.358864 Li\n0.608559 0.892418 0.858864 Li\n0.614732 0.111753 0.660266 Li\n0.614732 0.388247 0.160266 Li\n0.625011 0.648451 0.619654 Li\n0.625011 0.851549 0.119654 Li\n0.650410 0.628000 0.885962 Li\n0.650410 0.872000 0.385962 Li\n0.661168 0.115555 0.106103 Li\n0.661168 0.384445 0.606103 Li\n0.838832 0.615555 0.106103 Li\n0.838832 0.884445 0.606103 Li\n0.849590 0.372000 0.385962 Li\n0.849590 0.128000 0.885962 Li\n0.874989 0.148451 0.619654 Li\n0.874989 0.351549 0.119654 Li\n0.885268 0.611753 0.660266 Li\n0.885268 0.888247 0.160266 Li\n0.891441 0.107582 0.358864 Li\n0.891441 0.392418 0.858864 Li\n0.108268 0.147685 0.119267 Cr\n0.108268 0.352315 0.619267 Cr\n0.391732 0.647685 0.119267 Cr\n0.391732 0.852315 0.619267 Cr\n0.608268 0.147685 0.380733 Cr\n0.608268 0.352315 0.880733 Cr\n0.891732 0.647685 0.380733 Cr\n0.891732 0.852315 0.880733 Cr\n0.004563 0.249361 0.476452 O\n0.004563 0.250639 0.976452 O\n0.040375 0.002245 0.253283 O\n0.040375 0.497755 0.753283 O\n0.235922 0.035166 0.000163 O\n0.235922 0.464834 0.500163 O\n0.245579 0.240656 0.244782 O\n0.245579 0.259344 0.744782 O\n0.254421 0.740656 0.244782 O\n0.254421 0.759344 0.744782 O\n0.264078 0.535166 0.000163 O\n0.264078 0.964834 0.500163 O\n0.459625 0.502245 0.253283 O\n0.459625 0.997755 0.753283 O\n0.495437 0.749361 0.476452 O\n0.495437 0.750639 0.976452 O\n0.504563 0.249361 0.023548 O\n0.504563 0.250639 0.523548 O\n0.540375 0.002245 0.246717 O\n0.540375 0.497755 0.746717 O\n0.735922 0.035166 0.499837 O\n0.735922 0.464834 0.999837 O\n0.745579 0.240656 0.255218 O\n0.745579 0.259344 0.755218 O\n0.754421 0.740656 0.255218 O\n0.754421 0.759344 0.755218 O\n0.764078 0.535166 0.499837 O\n0.764078 0.964834 0.999837 O\n0.959625 0.502245 0.246717 O\n0.959625 0.997755 0.746717 O\n0.995437 0.749361 0.023548 O\n0.995437 0.750639 0.523548 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.524107261685392,
"density_atomic": 0.10086702293026126,
"volume": 793.1234379278887,
"volume_molar": 5.9703762290710864,
"formula_full": "Li40 Cr8 O32",
"formula_reduced": "Li5CrO4",
"formula_anonymous": "AB4C5",
"energy": -481.51623251,
"energy_per_atom": -6.0189529063750005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -443.54023251,
"band_gap": 1.305,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0205638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.556000Z",
"spacegroup": 61
},
{
"id": "mp-1042894",
"created_at": "2022-09-04T14:43:41.525874Z",
"structure_string": "Zn4 Fe6 O16\n1.0\n2.972273 -5.148129 0.000000\n2.972273 5.148129 0.000000\n0.000000 0.000000 9.440584\nZn Fe O\n4 6 16\ndirect\n0.666667 0.333333 0.028431 Zn\n0.333333 0.666667 0.528431 Zn\n0.666667 0.333333 0.420371 Zn\n0.333333 0.666667 0.920371 Zn\n0.671897 0.835948 0.243151 Fe\n0.835948 0.164052 0.743151 Fe\n0.164052 0.328103 0.243151 Fe\n0.835948 0.671897 0.743151 Fe\n0.328103 0.164052 0.743151 Fe\n0.164052 0.835948 0.243151 Fe\n0.835218 0.164782 0.142156 O\n0.670436 0.835218 0.642156 O\n0.164782 0.329564 0.642156 O\n0.835218 0.670436 0.142156 O\n0.329564 0.164782 0.142156 O\n0.164782 0.835218 0.642156 O\n0.518875 0.481125 0.868099 O\n0.037750 0.518875 0.368099 O\n0.481125 0.962250 0.368099 O\n0.518875 0.037750 0.868099 O\n0.000000 0.000000 0.351875 O\n0.000000 0.000000 0.851875 O\n0.333333 0.666667 0.132606 O\n0.962250 0.481125 0.868099 O\n0.481125 0.518875 0.368099 O\n0.666667 0.333333 0.632606 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 4.900908036629028,
"density_atomic": 0.08999251193314063,
"volume": 288.9129266590151,
"volume_molar": 6.691824275862099,
"formula_full": "Zn4 Fe6 O16",
"formula_reduced": "Zn2Fe3O8",
"formula_anonymous": "A2B3C8",
"energy": -172.15484994,
"energy_per_atom": -6.621340382307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.62684994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0208989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.765000Z",
"spacegroup": 186
},
{
"id": "mp-771815",
"created_at": "2022-09-04T14:45:21.641100Z",
"structure_string": "Eu4 Al8 O18\n1.0\n5.752328 0.000000 0.000000\n0.000000 7.531772 0.000000\n0.000000 0.000000 8.439203\nEu Al O\n4 8 18\ndirect\n0.500000 0.656650 0.684152 Eu\n0.500000 0.843350 0.184152 Eu\n0.500000 0.156650 0.815848 Eu\n0.500000 0.343350 0.315848 Eu\n0.756587 0.500000 0.000000 Al\n0.243413 0.500000 0.000000 Al\n0.000000 0.638309 0.335744 Al\n0.000000 0.861691 0.835744 Al\n0.756587 0.000000 0.500000 Al\n0.243413 0.000000 0.500000 Al\n0.000000 0.138309 0.164256 Al\n0.000000 0.361691 0.664256 Al\n0.000000 0.500000 0.500000 O\n0.251492 0.599698 0.216951 O\n0.748508 0.599698 0.216951 O\n0.000000 0.648720 0.926886 O\n0.500000 0.658480 0.951154 O\n0.500000 0.841520 0.451154 O\n0.000000 0.851280 0.426886 O\n0.748508 0.900302 0.716951 O\n0.251492 0.900302 0.716951 O\n0.000000 0.000000 0.000000 O\n0.748508 0.099698 0.283049 O\n0.251492 0.099698 0.283049 O\n0.000000 0.148720 0.573114 O\n0.500000 0.158480 0.548846 O\n0.500000 0.341520 0.048846 O\n0.000000 0.351280 0.073114 O\n0.748508 0.400302 0.783049 O\n0.251492 0.400302 0.783049 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Eu",
"Al",
"O"
],
"chemical_system": "Al-Eu-O",
"density": 5.048861877594024,
"density_atomic": 0.08205008109084397,
"volume": 365.6303516237198,
"volume_molar": 7.339591478687784,
"formula_full": "Eu4 Al8 O18",
"formula_reduced": "Eu2Al4O9",
"formula_anonymous": "A2B4C9",
"energy": -258.60538325,
"energy_per_atom": -8.620179441666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.23938325000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0221892,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.241000Z",
"spacegroup": 55
},
{
"id": "mp-704115",
"created_at": "2022-09-04T14:40:16.588029Z",
"structure_string": "Cr8 P16 Pb12 O64\n1.0\n9.110496 0.000000 0.000000\n0.000000 9.110496 0.000000\n0.000000 0.000000 16.750986\nCr P Pb O\n8 16 12 64\ndirect\n0.265206 0.500611 0.879013 Cr\n0.999389 0.765206 0.129013 Cr\n0.734794 0.499389 0.379013 Cr\n0.499389 0.734794 0.620987 Cr\n0.500611 0.265206 0.120987 Cr\n0.000611 0.234794 0.629013 Cr\n0.234794 0.000611 0.370987 Cr\n0.765206 0.999389 0.870987 Cr\n0.273774 0.454677 0.679590 P\n0.005241 0.724691 0.328740 P\n0.773774 0.045323 0.070410 P\n0.454677 0.273774 0.320410 P\n0.224691 0.494759 0.078740 P\n0.726226 0.545323 0.179590 P\n0.494759 0.224691 0.921260 P\n0.724691 0.005241 0.671260 P\n0.226226 0.954677 0.570410 P\n0.505241 0.775309 0.421260 P\n0.045323 0.773774 0.929590 P\n0.545323 0.726226 0.820410 P\n0.275309 0.994759 0.171260 P\n0.954677 0.226226 0.429590 P\n0.994759 0.275309 0.828740 P\n0.775309 0.505241 0.578740 P\n0.655836 0.922153 0.235732 Pb\n0.133834 0.133834 0.000000 Pb\n0.077847 0.344164 0.264268 Pb\n0.844164 0.422153 0.014268 Pb\n0.366166 0.633834 0.250000 Pb\n0.422153 0.844164 0.985732 Pb\n0.922153 0.655836 0.764268 Pb\n0.344164 0.077847 0.735732 Pb\n0.866166 0.866166 0.500000 Pb\n0.577847 0.155836 0.485732 Pb\n0.155836 0.577847 0.514268 Pb\n0.633834 0.366166 0.750000 Pb\n0.880104 0.176386 0.065718 O\n0.412695 0.133157 0.368960 O\n0.633157 0.087305 0.118960 O\n0.173421 0.625734 0.132817 O\n0.384934 0.096821 0.932683 O\n0.380104 0.323614 0.684282 O\n0.418672 0.663465 0.873494 O\n0.119896 0.823614 0.565718 O\n0.714378 0.453585 0.497522 O\n0.676386 0.619896 0.815718 O\n0.149541 0.926514 0.119961 O\n0.826579 0.374266 0.632817 O\n0.163465 0.081328 0.623494 O\n0.546415 0.285622 0.002478 O\n0.673421 0.874266 0.617183 O\n0.823614 0.119896 0.434282 O\n0.615066 0.903179 0.432683 O\n0.350459 0.426514 0.130039 O\n0.573486 0.649541 0.369961 O\n0.176386 0.880104 0.934282 O\n0.046415 0.214378 0.747522 O\n0.087305 0.633157 0.881040 O\n0.903179 0.615066 0.567317 O\n0.073486 0.850459 0.380039 O\n0.953585 0.785622 0.247522 O\n0.785622 0.953585 0.752478 O\n0.587305 0.866843 0.868960 O\n0.403179 0.884934 0.182683 O\n0.986065 0.730503 0.012009 O\n0.285622 0.546415 0.997522 O\n0.081328 0.163465 0.376506 O\n0.581328 0.336535 0.373494 O\n0.884934 0.403179 0.817317 O\n0.866843 0.587305 0.131040 O\n0.663465 0.418672 0.126506 O\n0.366843 0.912695 0.618960 O\n0.336535 0.581328 0.626506 O\n0.125734 0.326579 0.882817 O\n0.619896 0.676386 0.184282 O\n0.323614 0.380104 0.315718 O\n0.486065 0.769497 0.737991 O\n0.426514 0.350459 0.869961 O\n0.874266 0.673421 0.382817 O\n0.625734 0.173421 0.867183 O\n0.769497 0.486065 0.262009 O\n0.453585 0.714378 0.502478 O\n0.730503 0.986065 0.987991 O\n0.926514 0.149541 0.880039 O\n0.326579 0.125734 0.117183 O\n0.918672 0.836535 0.876506 O\n0.850459 0.073486 0.619961 O\n0.649541 0.573486 0.630039 O\n0.596821 0.115066 0.682683 O\n0.115066 0.596821 0.317317 O\n0.230503 0.513935 0.762009 O\n0.133157 0.412695 0.631040 O\n0.836535 0.918672 0.123494 O\n0.912695 0.366843 0.381040 O\n0.214378 0.046415 0.252478 O\n0.513935 0.230503 0.237991 O\n0.269497 0.013935 0.487991 O\n0.096821 0.384934 0.067317 O\n0.013935 0.269497 0.512009 O\n0.374266 0.826579 0.367183 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Cr",
"P",
"Pb",
"O"
],
"chemical_system": "Cr-O-P-Pb",
"density": 5.281224574191235,
"density_atomic": 0.07192428955818554,
"volume": 1390.350890002211,
"volume_molar": 8.372888765384591,
"formula_full": "Cr8 P16 Pb12 O64",
"formula_reduced": "Cr2P4Pb3O16",
"formula_anonymous": "A2B3C4D16",
"energy": -773.57886512,
"energy_per_atom": -7.7357886512,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -713.61886512,
"band_gap": 2.4278000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0230622,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.220000Z",
"spacegroup": 92
},
{
"id": "mp-1204763",
"created_at": "2022-09-04T14:43:58.358155Z",
"structure_string": "Ag4 N8 Cl4 O16\n1.0\n7.400714 0.000000 0.000000\n0.000000 6.404937 0.000000\n-1.584833 0.000000 11.146243\nAg N Cl O\n4 8 4 16\ndirect\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.044961 0.000000 0.816685 N\n0.955039 0.000000 0.183315 N\n0.707210 0.500000 0.989363 N\n0.292790 0.500000 0.010637 N\n0.227351 0.000000 0.545467 N\n0.772649 0.000000 0.454533 N\n0.580635 0.500000 0.686879 N\n0.419365 0.500000 0.313121 N\n0.536044 0.000000 0.823744 Cl\n0.463956 0.000000 0.176256 Cl\n0.028934 0.500000 0.669701 Cl\n0.971066 0.500000 0.330299 Cl\n0.427947 0.187132 0.827128 O\n0.427947 0.812868 0.827128 O\n0.572053 0.812868 0.172872 O\n0.572053 0.187132 0.172872 O\n0.628200 0.000000 0.713397 O\n0.371800 0.000000 0.286603 O\n0.683733 0.000000 0.928282 O\n0.316267 0.000000 0.071718 O\n0.075690 0.500000 0.803830 O\n0.924310 0.500000 0.196170 O\n0.924605 0.312932 0.632601 O\n0.924605 0.687068 0.632601 O\n0.075395 0.687068 0.367399 O\n0.075395 0.312932 0.367399 O\n0.202505 0.500000 0.622856 O\n0.797495 0.500000 0.377144 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ag",
"N",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-N-O",
"density": 2.958512803743979,
"density_atomic": 0.06056657117237854,
"volume": 528.3442562552334,
"volume_molar": 9.943010877832894,
"formula_full": "Ag4 N8 Cl4 O16",
"formula_reduced": "AgN2ClO4",
"formula_anonymous": "ABC2D4",
"energy": -132.11623578,
"energy_per_atom": -4.128632368125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.12423578,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0241393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.654000Z",
"spacegroup": 10
},
{
"id": "mp-780575",
"created_at": "2022-09-04T14:46:18.675092Z",
"structure_string": "Na8 Fe4 Si24 O60\n1.0\n7.124839 -8.799461 0.000000\n7.124839 8.799461 0.000000\n0.000000 0.000000 10.224607\nNa Fe Si O\n8 4 24 60\ndirect\n0.473881 0.026119 0.250000 Na\n0.026119 0.473881 0.750000 Na\n0.416263 0.583737 0.249142 Na\n0.916263 0.083737 0.250858 Na\n0.583737 0.416263 0.750858 Na\n0.083737 0.916263 0.749142 Na\n0.973881 0.526119 0.250000 Na\n0.526119 0.973881 0.750000 Na\n0.165852 0.334148 0.250000 Fe\n0.334148 0.165852 0.750000 Fe\n0.665852 0.834148 0.250000 Fe\n0.834148 0.665852 0.750000 Fe\n0.185914 0.041503 0.306772 Si\n0.041503 0.185914 0.693228 Si\n0.458497 0.314086 0.193228 Si\n0.314086 0.458497 0.806772 Si\n0.697613 0.075765 0.459938 Si\n0.197613 0.575765 0.040062 Si\n0.575765 0.197613 0.959938 Si\n0.075765 0.697613 0.540062 Si\n0.519389 0.254395 0.485955 Si\n0.254395 0.519389 0.514045 Si\n0.019389 0.754395 0.014045 Si\n0.754395 0.019389 0.985955 Si\n0.745605 0.480611 0.485955 Si\n0.980611 0.245605 0.985955 Si\n0.245605 0.980611 0.014045 Si\n0.480611 0.745605 0.514045 Si\n0.924235 0.302387 0.459938 Si\n0.302387 0.924235 0.540062 Si\n0.802387 0.424235 0.959938 Si\n0.424235 0.802387 0.040062 Si\n0.541503 0.685914 0.806772 Si\n0.685914 0.541503 0.193228 Si\n0.958497 0.814086 0.306772 Si\n0.814086 0.958497 0.693228 Si\n0.252802 0.027668 0.166060 O\n0.027668 0.252802 0.833940 O\n0.281640 0.004489 0.411807 O\n0.004489 0.281640 0.588193 O\n0.171222 0.154542 0.669524 O\n0.154542 0.171222 0.330476 O\n0.247741 0.083914 0.906687 O\n0.083914 0.247741 0.093313 O\n0.416086 0.252259 0.593313 O\n0.252259 0.416086 0.406687 O\n0.345458 0.328778 0.830476 O\n0.328778 0.345458 0.169524 O\n0.163529 0.501332 0.173241 O\n0.663529 0.001332 0.326759 O\n0.501332 0.163529 0.826759 O\n0.001332 0.663529 0.673241 O\n0.495511 0.218360 0.088193 O\n0.218360 0.495511 0.911807 O\n0.247198 0.472332 0.666060 O\n0.472332 0.247198 0.333940 O\n0.586246 0.139746 0.503410 O\n0.639746 0.086246 0.003410 O\n0.086246 0.639746 0.996590 O\n0.139746 0.586246 0.496590 O\n0.322058 0.677942 0.066351 O\n0.879421 0.120579 0.010868 O\n0.822058 0.177942 0.433649 O\n0.943010 0.056990 0.689789 O\n0.556990 0.443010 0.189789 O\n0.677942 0.322058 0.933649 O\n0.056990 0.943010 0.310211 O\n0.620579 0.379421 0.510868 O\n0.443010 0.556990 0.810211 O\n0.120579 0.879421 0.989132 O\n0.379421 0.620579 0.489132 O\n0.177942 0.822058 0.566351 O\n0.860254 0.413754 0.503410 O\n0.913754 0.360254 0.003410 O\n0.413754 0.860254 0.496590 O\n0.360254 0.913754 0.996590 O\n0.752802 0.527668 0.333940 O\n0.527668 0.752802 0.666060 O\n0.781640 0.504489 0.088193 O\n0.504489 0.781640 0.911807 O\n0.998668 0.336471 0.326759 O\n0.836471 0.498668 0.826759 O\n0.336471 0.998668 0.673241 O\n0.498668 0.836471 0.173241 O\n0.654542 0.671222 0.169524 O\n0.671222 0.654542 0.830476 O\n0.747741 0.583914 0.593313 O\n0.583914 0.747741 0.406687 O\n0.916086 0.752259 0.906687 O\n0.752259 0.916086 0.093313 O\n0.845458 0.828778 0.669524 O\n0.828778 0.845458 0.330476 O\n0.995511 0.718360 0.411807 O\n0.718360 0.995511 0.588193 O\n0.972332 0.747198 0.166060 O\n0.747198 0.972332 0.833940 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Na",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Na-O-Si",
"density": 2.643937585704187,
"density_atomic": 0.07487959510410433,
"volume": 1282.058214477952,
"volume_molar": 8.042432323021352,
"formula_full": "Na8 Fe4 Si24 O60",
"formula_reduced": "Na2Fe(Si2O5)3",
"formula_anonymous": "AB2C6D15",
"energy": -744.11069463,
"energy_per_atom": -7.7511530690625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -693.86669463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0245723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.857000Z",
"spacegroup": 64
},
{
"id": "mp-1201746",
"created_at": "2022-09-04T14:41:47.887793Z",
"structure_string": "Co8 P16 H16 O56\n1.0\n9.372240 0.000000 0.000000\n0.000000 12.712928 0.000000\n-2.576923 0.000000 9.393395\nCo P H O\n8 16 16 56\ndirect\n0.747232 0.243790 0.249829 Co\n0.252768 0.743790 0.250171 Co\n0.252768 0.756210 0.750171 Co\n0.747232 0.256210 0.749829 Co\n0.751986 0.415528 0.006945 Co\n0.248014 0.915528 0.493055 Co\n0.248014 0.584472 0.993055 Co\n0.751986 0.084472 0.506945 Co\n0.519676 0.443581 0.218275 P\n0.480324 0.943581 0.281725 P\n0.480324 0.556419 0.781725 P\n0.519676 0.056419 0.718275 P\n0.958849 0.038863 0.276500 P\n0.041151 0.538863 0.223500 P\n0.041151 0.961137 0.723500 P\n0.958849 0.461137 0.776500 P\n0.979400 0.209232 0.059602 P\n0.020600 0.709232 0.440398 P\n0.020600 0.790768 0.940398 P\n0.979400 0.290768 0.559602 P\n0.510591 0.279782 0.438702 P\n0.489409 0.779782 0.061298 P\n0.489409 0.720218 0.561298 P\n0.510591 0.220218 0.938702 P\n0.517206 0.590044 0.348106 H\n0.482794 0.090044 0.151894 H\n0.482794 0.409956 0.651894 H\n0.517206 0.909956 0.848106 H\n0.959724 0.889708 0.165802 H\n0.040276 0.389708 0.334198 H\n0.040276 0.110292 0.834198 H\n0.959724 0.610292 0.665802 H\n0.376139 0.147589 0.477652 H\n0.623861 0.647589 0.022348 H\n0.623861 0.852411 0.522348 H\n0.376139 0.352411 0.977652 H\n0.175512 0.285309 0.021418 H\n0.824488 0.785309 0.478582 H\n0.824488 0.714691 0.978582 H\n0.175512 0.214691 0.521418 H\n0.649068 0.387253 0.181760 O\n0.350932 0.887253 0.318240 O\n0.350932 0.612747 0.818240 O\n0.649068 0.112747 0.681760 O\n0.837415 0.099183 0.321114 O\n0.162585 0.599183 0.178886 O\n0.162585 0.900817 0.678886 O\n0.837415 0.400817 0.821114 O\n0.452063 0.367387 0.319468 O\n0.547937 0.867387 0.180532 O\n0.547937 0.632613 0.680532 O\n0.452063 0.132613 0.819468 O\n0.875833 0.282626 0.111912 O\n0.124167 0.782626 0.388088 O\n0.124167 0.717374 0.888088 O\n0.875833 0.217374 0.611912 O\n0.614876 0.205821 0.387902 O\n0.385124 0.705821 0.112098 O\n0.385124 0.794179 0.612098 O\n0.614876 0.294179 0.887902 O\n0.901057 0.522865 0.106540 O\n0.098943 0.022865 0.393460 O\n0.098943 0.477135 0.893460 O\n0.901057 0.977135 0.606540 O\n0.607724 0.536689 0.912783 O\n0.392276 0.036689 0.587217 O\n0.392276 0.463311 0.087217 O\n0.607724 0.963311 0.412783 O\n0.924559 0.319138 0.402871 O\n0.075441 0.819138 0.097129 O\n0.075441 0.680862 0.597129 O\n0.924559 0.180862 0.902871 O\n0.583044 0.542059 0.307645 O\n0.416956 0.042059 0.192355 O\n0.416956 0.457941 0.692355 O\n0.583044 0.957941 0.807645 O\n0.578826 0.167626 0.081571 O\n0.421174 0.667626 0.418429 O\n0.421174 0.832374 0.918429 O\n0.578826 0.332374 0.581571 O\n0.888445 0.936793 0.198403 O\n0.111555 0.436793 0.301597 O\n0.111555 0.063207 0.801597 O\n0.888445 0.563207 0.698403 O\n0.004883 0.105865 0.153912 O\n0.995117 0.605865 0.346088 O\n0.995117 0.894135 0.846088 O\n0.004883 0.394135 0.653912 O\n0.361807 0.220886 0.437406 O\n0.638193 0.720886 0.062594 O\n0.638193 0.779114 0.562594 O\n0.361807 0.279114 0.937406 O\n0.142184 0.252918 0.098445 O\n0.857816 0.752918 0.401555 O\n0.857816 0.747082 0.901555 O\n0.142184 0.247082 0.598445 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-O-P",
"density": 2.788023782716116,
"density_atomic": 0.0857747891665732,
"volume": 1119.2099792116028,
"volume_molar": 7.020875036259319,
"formula_full": "Co8 P16 H16 O56",
"formula_reduced": "CoP2H2O7",
"formula_anonymous": "AB2C2D7",
"energy": -675.42817233,
"energy_per_atom": -7.0357101284375005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -623.85217233,
"band_gap": 0.2725999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0253701,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.083000Z",
"spacegroup": 14
},
{
"id": "mp-1196192",
"created_at": "2022-09-04T14:42:51.789734Z",
"structure_string": "U4 Cl8 O52\n1.0\n18.944725 0.000000 0.000000\n0.000000 5.791540 0.000000\n0.000000 0.669261 10.463594\nU Cl O\n4 8 52\ndirect\n0.139420 0.510583 0.823574 U\n0.639420 0.489417 0.676426 U\n0.860580 0.489417 0.176426 U\n0.360580 0.510583 0.323574 U\n0.965447 0.240709 0.772952 Cl\n0.465447 0.759291 0.727048 Cl\n0.034553 0.759291 0.227048 Cl\n0.534553 0.240709 0.272952 Cl\n0.313625 0.251190 0.889628 Cl\n0.813625 0.748810 0.610372 Cl\n0.686375 0.748810 0.110372 Cl\n0.186375 0.251190 0.389628 Cl\n0.151909 0.266722 0.720615 O\n0.651909 0.733278 0.779385 O\n0.848091 0.733278 0.279385 O\n0.348091 0.266722 0.220615 O\n0.131841 0.795490 0.894278 O\n0.631841 0.204510 0.605722 O\n0.868159 0.204510 0.105722 O\n0.368159 0.795490 0.394278 O\n0.262184 0.443364 0.904940 O\n0.762184 0.556636 0.595060 O\n0.737816 0.556636 0.095060 O\n0.237816 0.443364 0.404940 O\n0.123412 0.328506 0.976366 O\n0.623412 0.671494 0.523634 O\n0.876588 0.671494 0.023634 O\n0.376588 0.328506 0.476366 O\n0.009585 0.436671 0.814248 O\n0.509585 0.563329 0.685752 O\n0.990415 0.563329 0.185752 O\n0.490415 0.436671 0.314248 O\n0.213146 0.712041 0.691770 O\n0.713146 0.287959 0.808230 O\n0.786854 0.287959 0.308230 O\n0.286854 0.712041 0.191770 O\n0.102768 0.711250 0.649013 O\n0.602768 0.288750 0.850987 O\n0.897232 0.288750 0.350987 O\n0.397232 0.711250 0.149013 O\n0.319700 0.207572 0.754997 O\n0.819700 0.792428 0.745003 O\n0.680300 0.792428 0.245003 O\n0.180300 0.207572 0.254997 O\n0.380334 0.321566 0.940213 O\n0.880334 0.678434 0.559787 O\n0.619666 0.678434 0.059787 O\n0.119666 0.321566 0.440213 O\n0.892730 0.300371 0.792630 O\n0.392730 0.699629 0.707370 O\n0.107270 0.699629 0.207370 O\n0.607270 0.300371 0.292630 O\n0.287180 0.041505 0.956948 O\n0.787180 0.958495 0.543052 O\n0.712820 0.958495 0.043052 O\n0.212820 0.041505 0.456948 O\n0.980781 0.204410 0.640043 O\n0.480781 0.795590 0.859957 O\n0.019219 0.795590 0.359957 O\n0.519219 0.204410 0.140043 O\n0.984824 0.029354 0.848195 O\n0.484824 0.970646 0.651805 O\n0.015176 0.970646 0.151805 O\n0.515176 0.029354 0.348195 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"U",
"Cl",
"O"
],
"chemical_system": "Cl-O-U",
"density": 2.9907158480959213,
"density_atomic": 0.05574638735157987,
"volume": 1148.0564578358496,
"volume_molar": 10.802746233616393,
"formula_full": "U4 Cl8 O52",
"formula_reduced": "UCl2O13",
"formula_anonymous": "AB2C13",
"energy": -365.16392315,
"energy_per_atom": -5.70568629921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.43992315,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0260855,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.582000Z",
"spacegroup": 14
},
{
"id": "mp-775993",
"created_at": "2022-09-04T14:41:52.334811Z",
"structure_string": "Ti1 Mn2 Fe3 P6 O24\n1.0\n7.452592 -4.328078 0.000000\n7.452592 4.328078 0.000000\n4.939069 0.000000 7.062506\nTi Mn Fe P O\n1 2 3 6 24\ndirect\n0.145178 0.145178 0.145178 Ti\n0.998904 0.998904 0.998904 Mn\n0.499352 0.499352 0.499352 Mn\n0.854500 0.854500 0.854500 Fe\n0.645306 0.645306 0.645306 Fe\n0.354745 0.354745 0.354745 Fe\n0.750063 0.456229 0.044463 P\n0.456229 0.044463 0.750063 P\n0.044463 0.750063 0.456229 P\n0.956107 0.250548 0.544323 P\n0.544323 0.956107 0.250548 P\n0.250548 0.544323 0.956107 P\n0.887712 0.688628 0.491916 O\n0.688628 0.491916 0.887712 O\n0.940129 0.088039 0.737443 O\n0.491916 0.887712 0.688628 O\n0.006211 0.184720 0.381389 O\n0.761054 0.411873 0.552450 O\n0.737443 0.940129 0.088039 O\n0.552450 0.761054 0.411873 O\n0.812825 0.612598 0.006057 O\n0.411873 0.552450 0.761054 O\n0.913632 0.259869 0.063195 O\n0.612598 0.006057 0.812825 O\n0.381389 0.006211 0.184720 O\n0.088039 0.737443 0.940129 O\n0.588575 0.439135 0.241167 O\n0.184720 0.381389 0.006211 O\n0.439135 0.241167 0.588575 O\n0.259869 0.063195 0.913632 O\n0.241167 0.588575 0.439135 O\n0.006057 0.812825 0.612598 O\n0.504347 0.110546 0.316777 O\n0.063195 0.913632 0.259869 O\n0.316777 0.504347 0.110546 O\n0.110546 0.316777 0.504347 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P-Ti",
"density": 3.262364198460256,
"density_atomic": 0.07901531037784856,
"volume": 455.6079046940297,
"volume_molar": 7.621485926211421,
"formula_full": "Ti1 Mn2 Fe3 P6 O24",
"formula_reduced": "TiMn2Fe3(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -293.29910933,
"energy_per_atom": -8.14719748138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.70710933,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0267614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.572000Z",
"spacegroup": 146
},
{
"id": "mp-1042732",
"created_at": "2022-09-04T14:43:58.076120Z",
"structure_string": "Mg4 Fe6 O16\n1.0\n2.973025 -5.149430 0.000000\n2.973025 5.149430 0.000000\n0.000000 0.000000 9.404491\nMg Fe O\n4 6 16\ndirect\n0.666667 0.333333 0.024574 Mg\n0.333333 0.666667 0.524574 Mg\n0.666667 0.333333 0.417823 Mg\n0.333333 0.666667 0.917823 Mg\n0.671738 0.835869 0.245233 Fe\n0.835869 0.164131 0.745233 Fe\n0.164131 0.328262 0.245233 Fe\n0.835869 0.671738 0.745233 Fe\n0.328262 0.164131 0.745233 Fe\n0.164131 0.835869 0.245233 Fe\n0.838035 0.161965 0.143468 O\n0.676070 0.838035 0.643468 O\n0.161965 0.323930 0.643468 O\n0.838035 0.676070 0.143468 O\n0.323930 0.161965 0.143468 O\n0.161965 0.838035 0.643468 O\n0.518903 0.481097 0.865862 O\n0.037807 0.518903 0.365862 O\n0.481097 0.962193 0.365862 O\n0.518903 0.037807 0.865862 O\n0.000000 0.000000 0.356887 O\n0.000000 0.000000 0.856887 O\n0.333333 0.666667 0.130530 O\n0.962193 0.481097 0.865862 O\n0.481097 0.518903 0.365862 O\n0.666667 0.333333 0.630530 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 3.9690949561958866,
"density_atomic": 0.09029222125622405,
"volume": 287.9539304523175,
"volume_molar": 6.66961192915041,
"formula_full": "Mg4 Fe6 O16",
"formula_reduced": "Mg2Fe3O8",
"formula_anonymous": "A2B3C8",
"energy": -183.72809647,
"energy_per_atom": -7.0664652488461535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.20009647,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.028752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.160000Z",
"spacegroup": 186
}
]
}