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=15",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=13",
"results": [
{
"id": "mp-770901",
"created_at": "2022-09-04T14:45:58.013706Z",
"structure_string": "Li2 Fe2 C2 S2 O14\n1.0\n6.445109 0.000000 0.000000\n0.000000 5.240799 0.000000\n0.000000 0.563372 8.834082\nLi Fe C S O\n2 2 2 2 14\ndirect\n0.461545 0.770313 0.835466 Li\n0.961545 0.229687 0.164534 Li\n0.250177 0.216595 0.659041 Fe\n0.750177 0.783405 0.340959 Fe\n0.256824 0.271674 0.931619 C\n0.756824 0.728326 0.068381 C\n0.753795 0.270599 0.569998 S\n0.253795 0.729401 0.430002 S\n0.722593 0.696002 0.932810 O\n0.261950 0.045334 0.871490 O\n0.282097 0.460992 0.824867 O\n0.937650 0.209808 0.665509 O\n0.570339 0.179253 0.658143 O\n0.265663 0.855066 0.576259 O\n0.739517 0.553562 0.534819 O\n0.239517 0.446438 0.465181 O\n0.765663 0.144934 0.423741 O\n0.070339 0.820747 0.341857 O\n0.437650 0.790192 0.334491 O\n0.782097 0.539008 0.175133 O\n0.761950 0.954666 0.128510 O\n0.222593 0.303998 0.067190 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Fe",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-Li-O-S",
"density": 2.435854430743562,
"density_atomic": 0.07372817510784134,
"volume": 298.39338852237773,
"volume_molar": 8.168031761523306,
"formula_full": "Li2 Fe2 C2 S2 O14",
"formula_reduced": "LiFeCSO7",
"formula_anonymous": "ABCDE7",
"energy": -158.46069287999998,
"energy_per_atom": -7.2027587672727265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.33069288,
"band_gap": 1.8918,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.006029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.447000Z",
"spacegroup": 4
},
{
"id": "mp-1176714",
"created_at": "2022-09-04T14:43:53.851861Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n-7.999129 5.142302 -0.011606\n-0.405008 -5.145701 6.422578\n0.430377 5.153628 6.432166\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.891563 0.184209 0.064467 Li\n0.714849 0.464572 0.985953 Li\n0.112453 0.821519 0.932967 Li\n0.111021 0.319461 0.433409 Li\n0.661939 0.810544 0.942944 Fe\n0.666082 0.306571 0.447908 Fe\n0.330623 0.190428 0.059707 Fe\n0.340140 0.695164 0.556080 Fe\n0.575740 0.546784 0.703494 P\n0.578295 0.054700 0.200317 P\n0.424216 0.446160 0.300063 P\n0.421554 0.948656 0.801271 P\n0.956230 0.502499 0.247545 C\n0.956064 0.995229 0.747741 C\n0.038102 0.998966 0.250160 C\n0.045090 0.502628 0.756527 C\n0.927794 0.861673 0.885199 O\n0.928728 0.369451 0.384329 O\n0.897225 0.895581 0.354263 O\n0.828957 0.517178 0.224686 O\n0.905797 0.410577 0.872557 O\n0.829928 0.014600 0.727662 O\n0.687597 0.982109 0.081023 O\n0.694548 0.168927 0.269951 O\n0.680070 0.644391 0.794852 O\n0.680858 0.470529 0.588189 O\n0.579146 0.588232 0.143514 O\n0.531758 0.187753 0.080813 O\n0.528431 0.676874 0.585457 O\n0.573896 0.096281 0.652174 O\n0.427648 0.905884 0.347795 O\n0.477639 0.324356 0.417634 O\n0.474385 0.827975 0.922123 O\n0.420589 0.396203 0.849249 O\n0.320964 0.526954 0.411859 O\n0.308277 0.331064 0.231204 O\n0.309669 0.832358 0.730364 O\n0.312096 0.020593 0.919391 O\n0.157332 0.971586 0.277600 O\n0.090587 0.614655 0.135915 O\n0.167730 0.470482 0.771639 O\n0.090720 0.108023 0.637724 O\n0.087295 0.636405 0.613476 O\n0.072185 0.135888 0.112147 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.5962223917844405,
"density_atomic": 0.07897595432984064,
"volume": 557.1316025664642,
"volume_molar": 7.625283937499146,
"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.47986692,
"energy_per_atom": -7.488178793636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.21986692,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9996077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.353000Z",
"spacegroup": 1
},
{
"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-768159",
"created_at": "2022-09-04T14:46:37.156107Z",
"structure_string": "Li2 Sn2 P2 C2 O14\n1.0\n6.548304 0.000000 0.000000\n0.000000 5.234350 0.000000\n0.000000 0.615862 8.935639\nLi Sn P C O\n2 2 2 2 14\ndirect\n0.468759 0.765169 0.838405 Li\n0.968759 0.234831 0.161595 Li\n0.248275 0.211145 0.657616 Sn\n0.748275 0.788855 0.342384 Sn\n0.750988 0.269309 0.571492 P\n0.250988 0.730691 0.428508 P\n0.259810 0.272802 0.938347 C\n0.759810 0.727198 0.061653 C\n0.729873 0.690618 0.928338 O\n0.262279 0.042983 0.881211 O\n0.283320 0.463896 0.830555 O\n0.937151 0.197427 0.670204 O\n0.564426 0.170474 0.662549 O\n0.259347 0.848158 0.583341 O\n0.737922 0.566164 0.538822 O\n0.237922 0.433836 0.461178 O\n0.759347 0.151842 0.416659 O\n0.064426 0.829526 0.337451 O\n0.437151 0.802573 0.329796 O\n0.783320 0.536104 0.169445 O\n0.762279 0.957017 0.118789 O\n0.229873 0.309382 0.071662 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Sn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Sn",
"density": 3.0429718560903667,
"density_atomic": 0.0718299351042016,
"volume": 306.2789903413561,
"volume_molar": 8.383887234846942,
"formula_full": "Li2 Sn2 P2 C2 O14",
"formula_reduced": "LiSnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -160.02472795,
"energy_per_atom": -7.2738512704545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.40672795,
"band_gap": 2.7861,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.859000Z",
"spacegroup": 4
},
{
"id": "mp-1176696",
"created_at": "2022-09-04T14:46:24.181641Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n16.966870 0.101907 0.045512\n0.447549 5.154946 0.005400\n0.017776 0.004785 6.437518\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.057730 0.771734 0.250575 Li\n0.442601 0.223370 0.757366 Li\n0.641224 0.246059 0.452261 Li\n0.944023 0.225911 0.750813 Li\n0.166935 0.801685 0.750031 Fe\n0.333554 0.204775 0.247808 Fe\n0.669088 0.803296 0.757467 Fe\n0.831264 0.197700 0.254078 Fe\n0.212410 0.734158 0.249708 P\n0.287699 0.271016 0.748187 P\n0.711438 0.735216 0.255899 P\n0.788253 0.276332 0.747935 P\n0.021451 0.702553 0.751552 C\n0.477931 0.284934 0.259831 C\n0.524308 0.703853 0.740138 C\n0.978213 0.294270 0.247950 C\n0.033362 0.945807 0.751614 O\n0.044341 0.386820 0.249652 O\n0.085476 0.541305 0.750928 O\n0.155879 0.799222 0.062850 O\n0.155652 0.799625 0.437473 O\n0.213503 0.121365 0.749163 O\n0.239655 0.440598 0.249824 O\n0.259567 0.564127 0.748448 O\n0.285775 0.884676 0.248770 O\n0.343627 0.207368 0.560688 O\n0.343106 0.207514 0.935729 O\n0.420302 0.467910 0.246697 O\n0.458470 0.610192 0.741936 O\n0.453323 0.055082 0.248609 O\n0.535742 0.946379 0.750772 O\n0.548822 0.328293 0.282262 O\n0.588705 0.542117 0.729114 O\n0.662676 0.795767 0.058246 O\n0.658757 0.840753 0.440342 O\n0.710926 0.140089 0.733137 O\n0.732003 0.434928 0.282832 O\n0.763422 0.570944 0.741072 O\n0.789413 0.868156 0.251620 O\n0.846273 0.199122 0.565950 O\n0.838726 0.204183 0.942409 O\n0.914146 0.454480 0.246784 O\n0.955336 0.610263 0.752017 O\n0.966986 0.050537 0.247475 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.5703092280939006,
"density_atomic": 0.07818768717728784,
"volume": 562.748452965894,
"volume_molar": 7.702159991438303,
"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.62609468,
"energy_per_atom": -7.491502151818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.36609468,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.3265137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.344000Z",
"spacegroup": 1
},
{
"id": "mp-773138",
"created_at": "2022-09-04T14:48:24.875262Z",
"structure_string": "Na2 Cr2 As2 C2 O14\n1.0\n6.472455 0.000000 0.000000\n0.000000 5.372645 0.000000\n0.000000 0.440771 9.255123\nNa Cr As C O\n2 2 2 2 14\ndirect\n0.515273 0.769430 0.782729 Na\n0.015273 0.230570 0.217271 Na\n0.237540 0.207671 0.666424 Cr\n0.737540 0.792329 0.333576 Cr\n0.745312 0.283017 0.565443 As\n0.245312 0.716983 0.434557 As\n0.255668 0.273594 0.920484 C\n0.755668 0.726406 0.079516 C\n0.749239 0.678424 0.951616 O\n0.249726 0.051428 0.865425 O\n0.266089 0.450721 0.810675 O\n0.949771 0.207397 0.680121 O\n0.543865 0.191856 0.674984 O\n0.259170 0.877204 0.589935 O\n0.730495 0.597088 0.523404 O\n0.230495 0.402912 0.476596 O\n0.759170 0.122796 0.410065 O\n0.043865 0.808144 0.325016 O\n0.449771 0.792603 0.319879 O\n0.766089 0.549279 0.189325 O\n0.749726 0.948572 0.134575 O\n0.249239 0.321576 0.048384 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Cr",
"As",
"C",
"O"
],
"chemical_system": "As-C-Cr-Na-O",
"density": 2.8265319218349134,
"density_atomic": 0.06835704824110708,
"volume": 321.8395259315793,
"volume_molar": 8.809831487689275,
"formula_full": "Na2 Cr2 As2 C2 O14",
"formula_reduced": "NaCrAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -160.0078921,
"energy_per_atom": -7.273086004545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.3918921,
"band_gap": 0.6733,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:24.376000Z",
"spacegroup": 4
},
{
"id": "mp-768198",
"created_at": "2022-09-04T14:47:01.370739Z",
"structure_string": "Li2 Ce2 P2 C2 O14\n1.0\n7.000202 0.000000 0.000000\n0.000000 5.226608 0.000000\n0.000000 0.548165 9.123653\nLi Ce P C O\n2 2 2 2 14\ndirect\n0.505406 0.759725 0.802751 Li\n0.005406 0.240275 0.197249 Li\n0.238674 0.219934 0.657497 Ce\n0.738674 0.780066 0.342503 Ce\n0.740613 0.277596 0.580215 P\n0.240613 0.722404 0.419785 P\n0.265025 0.273797 0.950681 C\n0.765025 0.726203 0.049319 C\n0.717457 0.694834 0.921562 O\n0.270800 0.046624 0.891835 O\n0.303698 0.465221 0.851513 O\n0.921922 0.211717 0.670485 O\n0.564361 0.144061 0.651752 O\n0.264624 0.806595 0.580686 O\n0.709573 0.573449 0.566811 O\n0.209573 0.426551 0.433189 O\n0.764624 0.193405 0.419314 O\n0.064361 0.855939 0.348248 O\n0.421922 0.788283 0.329515 O\n0.803698 0.534779 0.148487 O\n0.770800 0.953376 0.108165 O\n0.217457 0.305166 0.078438 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Ce",
"P",
"C",
"O"
],
"chemical_system": "C-Ce-Li-O-P",
"density": 3.0049714988919214,
"density_atomic": 0.0659057672414139,
"volume": 333.80993683623524,
"volume_molar": 9.137501939611445,
"formula_full": "Li2 Ce2 P2 C2 O14",
"formula_reduced": "LiCePCO7",
"formula_anonymous": "ABCDE7",
"energy": -174.43893304,
"energy_per_atom": -7.929042410909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.82093304,
"band_gap": 1.6015,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.216000Z",
"spacegroup": 4
},
{
"id": "mp-771890",
"created_at": "2022-09-04T14:42:25.568311Z",
"structure_string": "Li2 Sn2 As2 C2 O14\n1.0\n6.745297 0.000000 0.000000\n0.000000 5.255799 0.000000\n0.000000 0.595826 9.187255\nLi Sn As C O\n2 2 2 2 14\ndirect\n0.496686 0.767580 0.819539 Li\n0.996686 0.232420 0.180461 Li\n0.246079 0.211189 0.666831 Sn\n0.746079 0.788811 0.333169 Sn\n0.750385 0.274428 0.574081 As\n0.250385 0.725572 0.425919 As\n0.256293 0.277423 0.937650 C\n0.756293 0.722577 0.062350 C\n0.725989 0.684440 0.932873 O\n0.258309 0.047303 0.882900 O\n0.282627 0.467760 0.833104 O\n0.943798 0.198304 0.687467 O\n0.553224 0.160821 0.674788 O\n0.258884 0.844511 0.595486 O\n0.729878 0.601817 0.537059 O\n0.229878 0.398183 0.462941 O\n0.758884 0.155489 0.404514 O\n0.053224 0.839179 0.325212 O\n0.443798 0.801696 0.312533 O\n0.782627 0.532240 0.166896 O\n0.758309 0.952697 0.117100 O\n0.225989 0.315560 0.067127 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Sn",
"As",
"C",
"O"
],
"chemical_system": "As-C-Li-O-Sn",
"density": 3.309588885610047,
"density_atomic": 0.06754560335874733,
"volume": 325.70587730416565,
"volume_molar": 8.915666543113522,
"formula_full": "Li2 Sn2 As2 C2 O14",
"formula_reduced": "LiSnAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -150.63563619,
"energy_per_atom": -6.847074372272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.01763619,
"band_gap": 1.9866,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.054000Z",
"spacegroup": 4
},
{
"id": "mp-25466",
"created_at": "2022-09-04T14:47:10.044950Z",
"structure_string": "Li2 Cu2 P2 C2 O14\n1.0\n6.412109 0.000000 0.000000\n0.000000 5.001830 0.000000\n0.000000 0.511542 8.443180\nLi Cu P C O\n2 2 2 2 14\ndirect\n0.013295 0.219462 0.248262 Li\n0.513295 0.780538 0.751738 Li\n0.745874 0.792295 0.338926 Cu\n0.245874 0.207705 0.661074 Cu\n0.253010 0.718948 0.424781 P\n0.753010 0.281052 0.575219 P\n0.746873 0.725076 0.060499 C\n0.246873 0.274924 0.939501 C\n0.566664 0.175753 0.677150 O\n0.751752 0.958297 0.122632 O\n0.263929 0.468536 0.828536 O\n0.763929 0.531464 0.171464 O\n0.436528 0.788708 0.312688 O\n0.769864 0.154981 0.413208 O\n0.936528 0.211292 0.687312 O\n0.269864 0.845019 0.586792 O\n0.066664 0.824247 0.322850 O\n0.231946 0.408772 0.460628 O\n0.723466 0.692153 0.917749 O\n0.223466 0.307847 0.082251 O\n0.731946 0.591228 0.539372 O\n0.251752 0.041703 0.877368 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Cu",
"P",
"C",
"O"
],
"chemical_system": "C-Cu-Li-O-P",
"density": 2.7652010466099597,
"density_atomic": 0.08124316040150052,
"volume": 270.79202595365393,
"volume_molar": 7.412489531720351,
"formula_full": "Li2 Cu2 P2 C2 O14",
"formula_reduced": "LiCuPCO7",
"formula_anonymous": "ABCDE7",
"energy": -151.1203641,
"energy_per_atom": -6.869107459090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.5023641,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7977292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.050000Z",
"spacegroup": 4
},
{
"id": "mp-770332",
"created_at": "2022-09-04T14:44:50.104709Z",
"structure_string": "Na2 Bi2 C2 S2 O14\n1.0\n7.070633 0.000000 0.000000\n0.000000 5.727116 0.000000\n0.000000 0.086699 9.424288\nNa Bi C S O\n2 2 2 2 14\ndirect\n0.491862 0.246659 0.793847 Na\n0.991862 0.753341 0.206153 Na\n0.763805 0.780148 0.649112 Bi\n0.263805 0.219852 0.350888 Bi\n0.734375 0.721613 0.929168 C\n0.234375 0.278387 0.070832 C\n0.259544 0.721991 0.585445 S\n0.759544 0.278009 0.414555 S\n0.251135 0.305818 0.942266 O\n0.736503 0.932978 0.863853 O\n0.717871 0.543979 0.836860 O\n0.095306 0.789965 0.675122 O\n0.428114 0.842150 0.648293 O\n0.731130 0.196779 0.565194 O\n0.288205 0.465540 0.584993 O\n0.788205 0.534460 0.415007 O\n0.231130 0.803221 0.434806 O\n0.928114 0.157850 0.351707 O\n0.595306 0.210035 0.324878 O\n0.217871 0.456021 0.163140 O\n0.236503 0.067022 0.136147 O\n0.751135 0.694182 0.057734 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Bi",
"C",
"S",
"O"
],
"chemical_system": "Bi-C-Na-O-S",
"density": 3.3768722594206535,
"density_atomic": 0.05764741743195789,
"volume": 381.6302790314402,
"volume_molar": 10.446505720933681,
"formula_full": "Na2 Bi2 C2 S2 O14",
"formula_reduced": "NaBiCSO7",
"formula_anonymous": "ABCDE7",
"energy": -148.1944599,
"energy_per_atom": -6.736111813636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.5764599,
"band_gap": 3.7245,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.741000Z",
"spacegroup": 4
},
{
"id": "mp-772844",
"created_at": "2022-09-04T14:42:10.020314Z",
"structure_string": "K2 Ti2 P2 C2 O14\n1.0\n6.413776 0.000000 0.000000\n0.000000 5.634538 0.000000\n0.000000 0.220134 9.853787\nK Ti P C O\n2 2 2 2 14\ndirect\n0.568502 0.750081 0.770842 K\n0.068502 0.249919 0.229158 K\n0.223694 0.227860 0.653471 Ti\n0.723694 0.772140 0.346529 Ti\n0.729999 0.263516 0.549089 P\n0.229999 0.736484 0.450911 P\n0.264066 0.281660 0.897270 C\n0.764066 0.718340 0.102730 C\n0.795971 0.694199 0.981301 O\n0.250593 0.073233 0.833660 O\n0.241148 0.457294 0.804416 O\n0.924031 0.227041 0.641199 O\n0.539186 0.227432 0.641686 O\n0.234121 0.919654 0.564913 O\n0.730837 0.517942 0.486297 O\n0.230837 0.482058 0.513703 O\n0.734121 0.080346 0.435087 O\n0.039186 0.772568 0.358314 O\n0.424031 0.772959 0.358801 O\n0.741148 0.542706 0.195584 O\n0.750593 0.926767 0.166340 O\n0.295971 0.305801 0.018699 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Ti",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-Ti",
"density": 2.2564280128663707,
"density_atomic": 0.06177992975247344,
"volume": 356.10270338837995,
"volume_molar": 9.74773002191524,
"formula_full": "K2 Ti2 P2 C2 O14",
"formula_reduced": "KTiPCO7",
"formula_anonymous": "ABCDE7",
"energy": -175.31195582,
"energy_per_atom": -7.968725264545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.69395582,
"band_gap": 2.3913,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.087000Z",
"spacegroup": 4
},
{
"id": "mp-774775",
"created_at": "2022-09-04T14:39:45.227612Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.131296 0.000000 0.000000\n-1.507497 8.004849 0.000000\n-0.237787 -0.266768 9.154004\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.146090 0.600851 0.754513 Na\n0.850377 0.896032 0.754988 Na\n0.149623 0.103968 0.245012 Na\n0.853910 0.399149 0.245487 Na\n0.273724 0.021939 0.659595 Mn\n0.760768 0.512320 0.655428 Mn\n0.239232 0.487680 0.344572 Mn\n0.726276 0.978061 0.340405 Mn\n0.484846 0.737458 0.566785 P\n0.982951 0.231296 0.565970 P\n0.515154 0.262542 0.433215 P\n0.017049 0.768704 0.434030 P\n0.737001 0.491972 0.918427 C\n0.240115 0.986134 0.920524 C\n0.262999 0.508028 0.081573 C\n0.759885 0.013866 0.079476 C\n0.276313 0.518705 0.948780 O\n0.777774 0.034136 0.948021 O\n0.351777 0.099511 0.860159 O\n0.851693 0.602538 0.852589 O\n0.641326 0.396494 0.819017 O\n0.144478 0.892464 0.815748 O\n0.619386 0.677136 0.665410 O\n0.110503 0.167582 0.668493 O\n0.416920 0.858971 0.672402 O\n0.925315 0.368306 0.663116 O\n0.338569 0.588779 0.526500 O\n0.443060 0.184729 0.573117 O\n0.941158 0.694984 0.576912 O\n0.835675 0.084969 0.525053 O\n0.661431 0.411221 0.473500 O\n0.556940 0.815271 0.426883 O\n0.058842 0.305016 0.423088 O\n0.164325 0.915031 0.474947 O\n0.583080 0.141029 0.327598 O\n0.380614 0.322864 0.334590 O\n0.074685 0.631694 0.336884 O\n0.889497 0.832418 0.331507 O\n0.358674 0.603506 0.180983 O\n0.855522 0.107536 0.184252 O\n0.648223 0.900489 0.139841 O\n0.148307 0.397462 0.147411 O\n0.723687 0.481295 0.051220 O\n0.222226 0.965864 0.051979 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.5963881867180767,
"density_atomic": 0.0738462870050326,
"volume": 595.8322589326856,
"volume_molar": 8.154967574185001,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.60514793000004,
"energy_per_atom": -7.604662452954546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.69714793,
"band_gap": 0.4924,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0026954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.581000Z",
"spacegroup": 2
}
]
}