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=formula_anonymous&page=12187",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=12185",
"results": [
{
"id": "mp-863078",
"created_at": "2022-09-04T14:42:15.121405Z",
"structure_string": "Na2 Ni2 C2 S2 O14\n1.0\n6.553351 0.000000 0.000000\n0.000000 5.182789 0.000000\n0.000000 0.338484 9.045666\nNa Ni C S O\n2 2 2 2 14\ndirect\n0.524089 0.761234 0.760823 Na\n0.024089 0.238766 0.239177 Na\n0.236702 0.217069 0.648583 Ni\n0.736702 0.782931 0.351417 Ni\n0.255574 0.276487 0.917501 C\n0.755574 0.723513 0.082499 C\n0.745858 0.277014 0.574301 S\n0.245858 0.722986 0.425699 S\n0.756126 0.692459 0.945582 O\n0.253443 0.050928 0.860260 O\n0.255712 0.467127 0.820216 O\n0.925677 0.215695 0.666586 O\n0.562425 0.197082 0.661553 O\n0.254508 0.855594 0.569064 O\n0.732037 0.563067 0.540953 O\n0.232037 0.436933 0.459047 O\n0.754508 0.144406 0.430936 O\n0.062425 0.802918 0.338447 O\n0.425677 0.784305 0.333414 O\n0.755712 0.532873 0.179784 O\n0.753443 0.949072 0.139740 O\n0.256126 0.307541 0.054418 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Ni",
"C",
"S",
"O"
],
"chemical_system": "C-Na-Ni-O-S",
"density": 2.570044493991755,
"density_atomic": 0.07160694984434962,
"volume": 307.23274832709524,
"volume_molar": 8.409994802306464,
"formula_full": "Na2 Ni2 C2 S2 O14",
"formula_reduced": "NaNiCSO7",
"formula_anonymous": "ABCDE7",
"energy": -148.62081202,
"energy_per_atom": -6.755491455454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.92081202,
"band_gap": 0.0733,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9957209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.490000Z",
"spacegroup": 4
},
{
"id": "mp-39684",
"created_at": "2022-09-04T14:42:15.057788Z",
"structure_string": "Gd4 Ti4 Cd4 Sb4 O28\n1.0\n7.323776 0.000000 0.000000\n0.000000 7.323776 0.000000\n0.000000 0.000000 10.392180\nGd Ti Cd Sb O\n4 4 4 4 28\ndirect\n0.000000 0.735613 0.000000 Gd\n0.000000 0.264387 0.500000 Gd\n0.264387 0.000000 0.250000 Gd\n0.735613 0.000000 0.750000 Gd\n0.762437 0.000000 0.250000 Ti\n0.000000 0.762437 0.500000 Ti\n0.237563 0.000000 0.750000 Ti\n0.000000 0.237563 0.000000 Ti\n0.500000 0.742079 0.000000 Cd\n0.257921 0.500000 0.250000 Cd\n0.500000 0.257921 0.500000 Cd\n0.742079 0.500000 0.750000 Cd\n0.244400 0.500000 0.750000 Sb\n0.500000 0.755600 0.500000 Sb\n0.500000 0.244400 0.000000 Sb\n0.755600 0.500000 0.250000 Sb\n0.252869 0.747131 0.125000 O\n0.551416 0.946395 0.368183 O\n0.765131 0.750739 0.176523 O\n0.747131 0.252869 0.625000 O\n0.951872 0.951872 0.375000 O\n0.048128 0.048128 0.875000 O\n0.053605 0.448584 0.881817 O\n0.048128 0.951872 0.625000 O\n0.249261 0.234869 0.073477 O\n0.234869 0.249261 0.676523 O\n0.249261 0.765131 0.426523 O\n0.448584 0.946395 0.631817 O\n0.448584 0.053605 0.868183 O\n0.450484 0.450484 0.875000 O\n0.549516 0.549516 0.375000 O\n0.551416 0.053605 0.131817 O\n0.549516 0.450484 0.125000 O\n0.750739 0.765131 0.573477 O\n0.765131 0.249261 0.323477 O\n0.747131 0.747131 0.875000 O\n0.750739 0.234869 0.926523 O\n0.946395 0.551416 0.381817 O\n0.951872 0.048128 0.125000 O\n0.946395 0.448584 0.118183 O\n0.053605 0.551416 0.618183 O\n0.234869 0.750739 0.823477 O\n0.252869 0.252869 0.375000 O\n0.450484 0.549516 0.625000 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Gd",
"Ti",
"Cd",
"Sb",
"O"
],
"chemical_system": "Cd-Gd-O-Sb-Ti",
"density": 6.569125414496821,
"density_atomic": 0.0789361445463313,
"volume": 557.4125801669265,
"volume_molar": 7.629129589000036,
"formula_full": "Gd4 Ti4 Cd4 Sb4 O28",
"formula_reduced": "GdTiCdSbO7",
"formula_anonymous": "ABCDE7",
"energy": -369.26095584,
"energy_per_atom": -8.392294450909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.02495584,
"band_gap": 2.3292,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.305000Z",
"spacegroup": 91
},
{
"id": "mp-754499",
"created_at": "2022-09-04T14:42:14.357600Z",
"structure_string": "Li2 Mn2 C2 S2 O14\n1.0\n6.804861 0.000000 0.000000\n0.000000 5.089238 0.000000\n0.000000 0.719214 8.677696\nLi Mn C S O\n2 2 2 2 14\ndirect\n0.477004 0.788841 0.816206 Li\n0.977004 0.211159 0.183794 Li\n0.253127 0.226822 0.654003 Mn\n0.753127 0.773178 0.345997 Mn\n0.249003 0.280641 0.927225 C\n0.749003 0.719359 0.072775 C\n0.756963 0.252460 0.582958 S\n0.256963 0.747540 0.417042 S\n0.708589 0.690707 0.937261 O\n0.259492 0.049599 0.866644 O\n0.278184 0.476208 0.818608 O\n0.934394 0.200942 0.675034 O\n0.581948 0.158896 0.671647 O\n0.267684 0.872100 0.567157 O\n0.735765 0.545371 0.541130 O\n0.235765 0.454629 0.458870 O\n0.767684 0.127900 0.432843 O\n0.081948 0.841104 0.328353 O\n0.434394 0.799058 0.324966 O\n0.778184 0.523792 0.181392 O\n0.759492 0.950401 0.133356 O\n0.208589 0.309293 0.062739 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Mn",
"C",
"S",
"O"
],
"chemical_system": "C-Li-Mn-O-S",
"density": 2.408577366734021,
"density_atomic": 0.07320592445739679,
"volume": 300.52212526601187,
"volume_molar": 8.226302453846708,
"formula_full": "Li2 Mn2 C2 S2 O14",
"formula_reduced": "LiMnCSO7",
"formula_anonymous": "ABCDE7",
"energy": -161.73134330000002,
"energy_per_atom": -7.351424695454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.7773433,
"band_gap": 0.9704,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0057024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.908000Z",
"spacegroup": 4
},
{
"id": "mp-39419",
"created_at": "2022-09-04T14:41:25.720894Z",
"structure_string": "Nd4 Ti4 Cd4 Sb4 O28\n1.0\n7.364142 0.000000 0.000000\n0.000000 7.364142 0.000000\n0.000000 0.000000 10.467237\nNd Ti Cd Sb O\n4 4 4 4 28\ndirect\n0.000000 0.736142 0.000000 Nd\n0.263858 0.000000 0.250000 Nd\n0.000000 0.263858 0.500000 Nd\n0.736142 0.000000 0.750000 Nd\n0.761612 0.000000 0.250000 Ti\n0.000000 0.761612 0.500000 Ti\n0.238388 0.000000 0.750000 Ti\n0.000000 0.238388 0.000000 Ti\n0.500000 0.735754 0.000000 Cd\n0.500000 0.264246 0.500000 Cd\n0.735754 0.500000 0.750000 Cd\n0.264246 0.500000 0.250000 Cd\n0.244055 0.500000 0.750000 Sb\n0.500000 0.755945 0.500000 Sb\n0.500000 0.244055 0.000000 Sb\n0.755945 0.500000 0.250000 Sb\n0.260695 0.739305 0.125000 O\n0.555190 0.945619 0.369400 O\n0.739305 0.260695 0.625000 O\n0.952576 0.952576 0.375000 O\n0.054381 0.444810 0.880600 O\n0.047424 0.047424 0.875000 O\n0.047424 0.952576 0.625000 O\n0.249563 0.235944 0.071717 O\n0.235944 0.249563 0.678283 O\n0.249563 0.764056 0.428283 O\n0.448485 0.448485 0.875000 O\n0.444810 0.054381 0.869400 O\n0.444810 0.945619 0.630600 O\n0.551515 0.551515 0.375000 O\n0.555190 0.054381 0.130600 O\n0.551515 0.448485 0.125000 O\n0.750437 0.764056 0.571717 O\n0.739305 0.739305 0.875000 O\n0.764056 0.249563 0.321717 O\n0.764056 0.750437 0.178283 O\n0.750437 0.235944 0.928283 O\n0.945619 0.555190 0.380600 O\n0.945619 0.444810 0.119400 O\n0.952576 0.047424 0.125000 O\n0.054381 0.555190 0.619400 O\n0.260695 0.260695 0.375000 O\n0.235944 0.750437 0.821717 O\n0.448485 0.551515 0.625000 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Nd",
"Ti",
"Cd",
"Sb",
"O"
],
"chemical_system": "Cd-Nd-O-Sb-Ti",
"density": 6.29850644031926,
"density_atomic": 0.07751331494361217,
"volume": 567.6444109248615,
"volume_molar": 7.769169418674541,
"formula_full": "Nd4 Ti4 Cd4 Sb4 O28",
"formula_reduced": "NdTiCdSbO7",
"formula_anonymous": "ABCDE7",
"energy": -331.55920003,
"energy_per_atom": -7.535436364318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.32320003,
"band_gap": 2.5106,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018431,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.096000Z",
"spacegroup": 91
},
{
"id": "mp-774684",
"created_at": "2022-09-04T14:41:19.931419Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.248153 0.000000 0.000000\n0.000000 5.246204 0.000000\n0.000000 0.793345 18.346003\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.972047 0.758662 0.880657 Na\n0.472047 0.241338 0.619343 Na\n0.527953 0.758662 0.380657 Na\n0.027953 0.241338 0.119343 Na\n0.266693 0.216982 0.827672 Mn\n0.766693 0.783018 0.672328 Mn\n0.233307 0.216982 0.327672 Mn\n0.733307 0.783018 0.172328 Mn\n0.760196 0.277539 0.782576 P\n0.260196 0.722461 0.717424 P\n0.739804 0.277539 0.282576 P\n0.239804 0.722461 0.217424 P\n0.254577 0.274009 0.957869 C\n0.754577 0.725991 0.542131 C\n0.245423 0.274009 0.457869 C\n0.745423 0.725991 0.042131 C\n0.751966 0.693799 0.976409 O\n0.257906 0.050886 0.927157 O\n0.257611 0.461456 0.906603 O\n0.954064 0.208155 0.832699 O\n0.569660 0.214313 0.833812 O\n0.767642 0.567767 0.761652 O\n0.252905 0.874289 0.786959 O\n0.752905 0.125711 0.713041 O\n0.267642 0.432233 0.738348 O\n0.454064 0.791845 0.667301 O\n0.069660 0.785687 0.666188 O\n0.757611 0.538544 0.593397 O\n0.757906 0.949114 0.572843 O\n0.251966 0.306201 0.523591 O\n0.748034 0.693799 0.476409 O\n0.242094 0.050886 0.427157 O\n0.242389 0.461456 0.406603 O\n0.930340 0.214313 0.333812 O\n0.545936 0.208155 0.332699 O\n0.732358 0.567767 0.261652 O\n0.247095 0.874289 0.286959 O\n0.747095 0.125711 0.213041 O\n0.232358 0.432233 0.238348 O\n0.430340 0.785687 0.166188 O\n0.045936 0.791845 0.167301 O\n0.742389 0.538544 0.093397 O\n0.742094 0.949114 0.072843 O\n0.248034 0.306201 0.023591 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.5724997842586044,
"density_atomic": 0.07316685477177176,
"volume": 601.3651965394511,
"volume_molar": 8.230695140285546,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.73615272,
"energy_per_atom": -7.607639834545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.82815272,
"band_gap": 0.4927,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9992658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.242000Z",
"spacegroup": 14
},
{
"id": "mp-25406",
"created_at": "2022-09-04T14:47:21.699762Z",
"structure_string": "Li2 Fe2 P2 C2 O14\n1.0\n6.438912 0.000000 0.000000\n0.000000 5.212629 0.000000\n0.000000 0.628567 8.629733\nLi Fe P C O\n2 2 2 2 14\ndirect\n0.981034 0.702804 0.215755 Li\n0.481034 0.297196 0.784245 Li\n0.746945 0.286748 0.351516 Fe\n0.246945 0.713252 0.648484 Fe\n0.254199 0.233840 0.423632 P\n0.754199 0.766160 0.576368 P\n0.752087 0.221434 0.065485 C\n0.252087 0.778566 0.934515 C\n0.446710 0.294524 0.323090 O\n0.761334 0.448423 0.118229 O\n0.277159 0.966859 0.828539 O\n0.777159 0.033141 0.171461 O\n0.561981 0.673432 0.670647 O\n0.768241 0.636639 0.420257 O\n0.946710 0.705476 0.676910 O\n0.261334 0.551577 0.881771 O\n0.061981 0.326568 0.329353 O\n0.239529 0.937305 0.464180 O\n0.713981 0.188113 0.926166 O\n0.213981 0.811887 0.073834 O\n0.739529 0.062695 0.535820 O\n0.268241 0.363361 0.579743 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.4969107836694935,
"density_atomic": 0.07595493846782188,
"volume": 289.6454192944972,
"volume_molar": 7.928570388548554,
"formula_full": "Li2 Fe2 P2 C2 O14",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -164.94558841,
"energy_per_atom": -7.497526745909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.81558841,
"band_gap": 1.8942,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.979000Z",
"spacegroup": 4
},
{
"id": "mp-779778",
"created_at": "2022-09-04T14:47:00.711802Z",
"structure_string": "Li6 Fe6 P6 C6 O42\n1.0\n5.153347 0.000000 0.000000\n-0.735467 8.361306 0.000000\n-0.025286 -0.082828 19.403035\nLi Fe P C O\n6 6 6 6 42\ndirect\n0.769221 0.892095 0.083549 Li\n0.768835 0.891611 0.417564 Li\n0.244913 0.718939 0.818630 Li\n0.226146 0.108620 0.917384 Li\n0.230899 0.108649 0.250173 Li\n0.232287 0.108611 0.585242 Li\n0.802423 0.663876 0.918962 Fe\n0.803244 0.668003 0.250599 Fe\n0.805652 0.668497 0.584105 Fe\n0.195347 0.333323 0.084077 Fe\n0.199708 0.333503 0.749453 Fe\n0.196489 0.332464 0.416554 Fe\n0.732608 0.575997 0.750548 P\n0.726616 0.577133 0.084085 P\n0.727925 0.577315 0.416891 P\n0.272183 0.423530 0.250159 P\n0.275915 0.425049 0.582024 P\n0.275485 0.420592 0.916779 P\n0.707763 0.957596 0.250264 C\n0.708627 0.956392 0.584459 C\n0.705333 0.954071 0.912940 C\n0.291939 0.042901 0.082865 C\n0.291875 0.042669 0.416517 C\n0.285567 0.043791 0.752435 C\n0.950038 0.926983 0.250466 O\n0.950350 0.924828 0.583426 O\n0.947794 0.924881 0.916665 O\n0.378892 0.907348 0.082596 O\n0.377269 0.906995 0.416776 O\n0.334512 0.900977 0.758690 O\n0.539286 0.831222 0.584700 O\n0.539223 0.831646 0.250589 O\n0.538525 0.826098 0.908966 O\n0.794788 0.687832 0.021238 O\n0.795731 0.691340 0.145633 O\n0.794945 0.689677 0.354929 O\n0.794913 0.690540 0.478914 O\n0.833217 0.681355 0.812691 O\n0.793465 0.678273 0.686529 O\n0.139427 0.578669 0.912175 O\n0.125278 0.575236 0.250356 O\n0.129195 0.576642 0.581445 O\n0.432435 0.521893 0.083884 O\n0.433972 0.520454 0.416682 O\n0.431569 0.532656 0.758855 O\n0.566172 0.479710 0.250021 O\n0.569808 0.479949 0.579780 O\n0.570993 0.474003 0.917753 O\n0.872509 0.425065 0.084361 O\n0.868331 0.419045 0.748654 O\n0.874680 0.425183 0.416548 O\n0.204473 0.310353 0.187980 O\n0.205342 0.310555 0.312024 O\n0.204326 0.309115 0.521115 O\n0.217801 0.317211 0.645721 O\n0.208690 0.307974 0.854788 O\n0.196273 0.314442 0.979369 O\n0.459006 0.169554 0.082641 O\n0.466356 0.161297 0.749140 O\n0.460053 0.168618 0.416541 O\n0.618299 0.089681 0.914975 O\n0.622400 0.093569 0.249753 O\n0.625018 0.092592 0.583859 O\n0.049406 0.072548 0.083313 O\n0.052972 0.091292 0.749017 O\n0.049749 0.073287 0.416192 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.595121961327884,
"density_atomic": 0.07894247971466314,
"volume": 836.0517713473961,
"volume_molar": 7.6285173480323545,
"formula_full": "Li6 Fe6 P6 C6 O42",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -494.29790806,
"energy_per_atom": -7.489362243333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.90790806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9966672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.061000Z",
"spacegroup": 1
},
{
"id": "mp-774241",
"created_at": "2022-09-04T14:46:17.136140Z",
"structure_string": "Na2 V2 As2 C2 O14\n1.0\n9.454189 0.000463 0.067249\n0.000318 6.506360 0.000032\n0.273434 0.000040 5.507097\nNa V As C O\n2 2 2 2 14\ndirect\n0.203258 0.492698 0.224484 Na\n0.796751 0.992692 0.775503 Na\n0.333830 0.767706 0.789435 V\n0.666147 0.267576 0.210556 V\n0.444302 0.261057 0.719555 As\n0.555708 0.760901 0.280412 As\n0.085117 0.741601 0.715427 C\n0.914851 0.241661 0.284577 C\n0.041359 0.248968 0.323181 O\n0.139646 0.743853 0.935073 O\n0.191804 0.734287 0.543884 O\n0.336591 0.049408 0.790516 O\n0.333688 0.458578 0.804904 O\n0.405371 0.745363 0.125411 O\n0.481972 0.254457 0.411161 O\n0.518059 0.754559 0.588884 O\n0.594663 0.245479 0.874559 O\n0.666286 0.958527 0.195026 O\n0.663430 0.549308 0.209515 O\n0.808181 0.234266 0.456136 O\n0.860353 0.243836 0.064946 O\n0.958631 0.748918 0.676856 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"V",
"As",
"C",
"O"
],
"chemical_system": "As-C-Na-O-V",
"density": 2.6760010478265976,
"density_atomic": 0.06496672822785315,
"volume": 338.6348766531843,
"volume_molar": 9.269576788412333,
"formula_full": "Na2 V2 As2 C2 O14",
"formula_reduced": "NaVAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -161.96397416,
"energy_per_atom": -7.361998825454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.94597416,
"band_gap": 2.0022,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9935867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.926000Z",
"spacegroup": 4
},
{
"id": "mp-768250",
"created_at": "2022-09-04T14:46:17.549286Z",
"structure_string": "Li2 Pr2 P2 C2 O14\n1.0\n7.088947 0.000000 0.000000\n0.000000 4.942483 0.000000\n0.000000 0.797774 9.456521\nLi Pr P C O\n2 2 2 2 14\ndirect\n0.554748 0.749767 0.774715 Li\n0.054748 0.250233 0.225285 Li\n0.222619 0.237564 0.627921 Pr\n0.722619 0.762436 0.372079 Pr\n0.721179 0.272374 0.603584 P\n0.221179 0.727626 0.396416 P\n0.282730 0.279152 0.940335 C\n0.782730 0.720848 0.059665 C\n0.729792 0.687043 0.935734 O\n0.295819 0.039914 0.897199 O\n0.319628 0.477476 0.846426 O\n0.906741 0.185977 0.677452 O\n0.550718 0.105549 0.662784 O\n0.236781 0.758507 0.560689 O\n0.681396 0.580981 0.611605 O\n0.181396 0.419019 0.388395 O\n0.736781 0.241493 0.439311 O\n0.050718 0.894451 0.337216 O\n0.406741 0.814023 0.322548 O\n0.819628 0.522524 0.153574 O\n0.795819 0.960086 0.102801 O\n0.229792 0.312957 0.064266 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Pr",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Pr",
"density": 3.035415338953053,
"density_atomic": 0.06639943377272715,
"volume": 331.3281266117703,
"volume_molar": 9.069566437287193,
"formula_full": "Li2 Pr2 P2 C2 O14",
"formula_reduced": "LiPrPCO7",
"formula_anonymous": "ABCDE7",
"energy": -169.44409917,
"energy_per_atom": -7.702004507727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.82609917,
"band_gap": 0.3264,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0039536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.846000Z",
"spacegroup": 4
},
{
"id": "mp-1101667",
"created_at": "2022-09-04T14:44:06.354478Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.236133 0.000000 0.000000\n0.000000 10.416591 0.000000\n0.000000 4.846296 9.238532\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.543974 0.760997 0.243378 Na\n0.956026 0.760997 0.743378 Na\n0.043974 0.239003 0.256622 Na\n0.456026 0.239003 0.756622 Na\n0.250623 0.654870 0.064780 Mn\n0.249377 0.654870 0.564780 Mn\n0.750623 0.345130 0.435220 Mn\n0.749377 0.345130 0.935220 Mn\n0.752267 0.565479 0.077144 P\n0.747733 0.565479 0.577144 P\n0.252267 0.434521 0.422856 P\n0.247733 0.434521 0.922856 P\n0.249535 0.914318 0.905968 C\n0.250465 0.914318 0.405968 C\n0.749535 0.085682 0.594032 C\n0.750465 0.085682 0.094032 C\n0.743955 0.954514 0.675442 O\n0.756045 0.954514 0.175442 O\n0.259211 0.852579 0.048799 O\n0.240789 0.852579 0.548799 O\n0.245368 0.812684 0.862691 O\n0.254632 0.812684 0.362691 O\n0.945024 0.668126 0.054347 O\n0.559430 0.663287 0.068335 O\n0.940570 0.663287 0.568335 O\n0.554976 0.668126 0.554347 O\n0.751233 0.525783 0.450393 O\n0.261838 0.574154 0.278056 O\n0.748767 0.525783 0.950393 O\n0.238162 0.574154 0.778056 O\n0.761838 0.425846 0.221944 O\n0.251233 0.474217 0.049607 O\n0.738162 0.425846 0.721944 O\n0.248767 0.474217 0.549607 O\n0.445024 0.331874 0.445653 O\n0.059430 0.336713 0.431665 O\n0.440570 0.336713 0.931665 O\n0.054976 0.331874 0.945653 O\n0.745368 0.187316 0.637309 O\n0.754632 0.187316 0.137309 O\n0.759211 0.147421 0.451201 O\n0.740789 0.147421 0.951201 O\n0.243955 0.045486 0.824558 O\n0.256045 0.045486 0.324558 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.577802784577049,
"density_atomic": 0.07331768232733796,
"volume": 600.128081020828,
"volume_molar": 8.213763131672977,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.85207832000003,
"energy_per_atom": -7.610274507272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.94407832,
"band_gap": 1.3202,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0014419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.038000Z",
"spacegroup": 14
},
{
"id": "mp-768996",
"created_at": "2022-09-04T14:43:39.584066Z",
"structure_string": "Na2 Bi2 As2 C2 O14\n1.0\n7.212784 0.000000 0.000000\n0.000000 5.630775 0.000000\n0.000000 0.105111 9.724173\nNa Bi As C O\n2 2 2 2 14\ndirect\n0.509376 0.767899 0.789175 Na\n0.009376 0.232101 0.210825 Na\n0.235040 0.210861 0.644506 Bi\n0.735040 0.789139 0.355494 Bi\n0.741983 0.280675 0.579878 As\n0.241983 0.719325 0.420122 As\n0.264729 0.277615 0.928328 C\n0.764729 0.722385 0.071672 C\n0.740813 0.693977 0.944329 O\n0.264666 0.065435 0.873595 O\n0.286767 0.459988 0.845007 O\n0.926384 0.194577 0.680690 O\n0.554635 0.156130 0.662794 O\n0.262989 0.821158 0.588078 O\n0.714768 0.584343 0.567474 O\n0.214768 0.415657 0.432526 O\n0.762989 0.178842 0.411922 O\n0.054635 0.843870 0.337206 O\n0.426384 0.805423 0.319310 O\n0.786767 0.540012 0.154993 O\n0.764666 0.934565 0.126405 O\n0.240813 0.306023 0.055671 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Bi",
"As",
"C",
"O"
],
"chemical_system": "As-Bi-C-Na-O",
"density": 3.6235150197469506,
"density_atomic": 0.05570560608837548,
"volume": 394.9333208061246,
"volume_molar": 10.810654766857812,
"formula_full": "Na2 Bi2 As2 C2 O14",
"formula_reduced": "NaBiAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -145.13738809999998,
"energy_per_atom": -6.5971540045454535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.5193881,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9841239,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.486000Z",
"spacegroup": 4
},
{
"id": "mp-770650",
"created_at": "2022-09-04T14:43:40.566245Z",
"structure_string": "Li2 V2 Si2 C2 O14\n1.0\n6.381732 0.000000 0.000000\n0.000000 5.332744 0.000000\n0.000000 0.897573 8.635387\nLi V Si C O\n2 2 2 2 14\ndirect\n0.468977 0.778921 0.810745 Li\n0.968977 0.221079 0.189255 Li\n0.247885 0.195359 0.660924 V\n0.747885 0.804641 0.339076 V\n0.751187 0.263155 0.564859 Si\n0.251187 0.736845 0.435141 Si\n0.252003 0.277344 0.934222 C\n0.752003 0.722656 0.065778 C\n0.717576 0.684877 0.929995 O\n0.253775 0.050409 0.880879 O\n0.280867 0.453997 0.817082 O\n0.963862 0.199520 0.666929 O\n0.549805 0.174827 0.668136 O\n0.261524 0.882544 0.593378 O\n0.754691 0.567152 0.503302 O\n0.254691 0.432848 0.496698 O\n0.761524 0.117456 0.406622 O\n0.049805 0.825173 0.331864 O\n0.463862 0.800480 0.333071 O\n0.780867 0.546003 0.182918 O\n0.753775 0.949591 0.119121 O\n0.217576 0.315123 0.070005 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"V",
"Si",
"C",
"O"
],
"chemical_system": "C-Li-O-Si-V",
"density": 2.372873277863504,
"density_atomic": 0.07486030245988128,
"volume": 293.8807255259237,
"volume_molar": 8.044504980763808,
"formula_full": "Li2 V2 Si2 C2 O14",
"formula_reduced": "LiVSiCO7",
"formula_anonymous": "ABCDE7",
"energy": -173.03159209,
"energy_per_atom": -7.865072367727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.01359209,
"band_gap": 1.8349,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.556000Z",
"spacegroup": 4
}
]
}