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=updated_at&page=10389",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=10387",
"results": [
{
"id": "mp-759485",
"created_at": "2022-09-04T14:47:05.074098Z",
"structure_string": "Li2 Sb2 P8 O24\n1.0\n9.057517 0.000000 0.000000\n0.000000 7.023803 0.000000\n0.000000 0.536401 7.507907\nLi Sb P O\n2 2 8 24\ndirect\n0.981535 0.795125 0.803598 Li\n0.481535 0.204875 0.196402 Li\n0.627178 0.748793 0.280682 Sb\n0.127178 0.251207 0.719318 Sb\n0.634625 0.996504 0.579149 P\n0.434787 0.892161 0.882965 P\n0.265868 0.614141 0.409311 P\n0.618842 0.551250 0.913379 P\n0.118842 0.448750 0.086621 P\n0.765868 0.385859 0.590689 P\n0.934787 0.107839 0.117035 P\n0.134625 0.003496 0.420851 P\n0.056397 0.982406 0.235239 O\n0.472706 0.923480 0.076095 O\n0.032327 0.974720 0.581540 O\n0.285348 0.947488 0.815912 O\n0.253536 0.840612 0.411013 O\n0.715093 0.808463 0.568326 O\n0.473626 0.676370 0.839401 O\n0.741609 0.686465 0.952269 O\n0.216553 0.529830 0.588349 O\n0.149959 0.566778 0.259859 O\n0.068828 0.585262 0.938932 O\n0.424475 0.583716 0.353110 O\n0.924475 0.416284 0.646890 O\n0.568828 0.414738 0.061068 O\n0.649959 0.433222 0.740141 O\n0.716553 0.470170 0.411651 O\n0.241609 0.313535 0.047731 O\n0.973626 0.323630 0.160599 O\n0.215093 0.191537 0.431674 O\n0.753536 0.159388 0.588987 O\n0.785348 0.052512 0.184088 O\n0.532327 0.025280 0.418460 O\n0.972706 0.076520 0.923905 O\n0.556397 0.017594 0.764761 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.0912725213326717,
"density_atomic": 0.07537062842240656,
"volume": 477.6396423052476,
"volume_molar": 7.990036551439589,
"formula_full": "Li2 Sb2 P8 O24",
"formula_reduced": "LiSb(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -262.59909830000004,
"energy_per_atom": -7.2944193972222235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.1110983,
"band_gap": 3.7777,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.374000Z",
"spacegroup": 4
},
{
"id": "mp-1219909",
"created_at": "2022-09-04T14:47:03.560944Z",
"structure_string": "Pr2 In3 Cu1\n1.0\n0.000000 0.000000 -3.855233\n-2.419679 -4.190979 0.000000\n-7.295031 4.211762 0.000000\nPr In Cu\n2 3 1\ndirect\n0.000000 0.999986 0.006591 Pr\n0.000000 0.499982 0.495512 Pr\n0.500000 0.499988 0.836880 In\n0.500000 0.499978 0.182393 In\n0.500000 0.999895 0.648127 In\n0.500000 0.999971 0.330498 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"In",
"Cu"
],
"chemical_system": "Cu-In-Pr",
"density": 7.288696639525836,
"density_atomic": 0.038178530225698594,
"volume": 157.1563903725477,
"volume_molar": 15.773631735949849,
"formula_full": "Pr2 In3 Cu1",
"formula_reduced": "Pr2In3Cu",
"formula_anonymous": "AB2C3",
"energy": -24.35770247,
"energy_per_atom": -4.059617078333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.35770247,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.381000Z",
"spacegroup": 25
},
{
"id": "mp-1233155",
"created_at": "2022-09-04T14:47:04.103486Z",
"structure_string": "Rb12 Ca1 Cl4 O4\n1.0\n7.968209 -0.679456 0.000000\n-0.696773 8.389664 0.000000\n0.000000 0.000000 11.355682\nRb Ca Cl O\n12 1 4 4\ndirect\n0.098230 0.500457 0.250000 Rb\n0.243553 0.165066 0.486576 Rb\n0.243553 0.165066 0.013424 Rb\n0.289456 0.691287 0.950396 Rb\n0.289456 0.691287 0.549604 Rb\n0.451846 0.956101 0.250000 Rb\n0.562682 0.045798 0.750000 Rb\n0.734877 0.301760 0.031197 Rb\n0.734877 0.301760 0.468803 Rb\n0.771987 0.844853 0.051225 Rb\n0.771987 0.844853 0.448775 Rb\n0.854998 0.600499 0.750000 Rb\n0.103363 0.321091 0.750000 Ca\n0.929437 0.129579 0.250000 Cl\n0.506890 0.506288 0.250000 Cl\n0.459200 0.412558 0.750000 Cl\n0.048523 0.980971 0.750000 Cl\n0.024511 0.425627 0.906345 O\n0.024511 0.425627 0.593655 O\n0.511365 0.994735 0.999983 O\n0.511365 0.994735 0.500017 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Rb",
"Ca",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-O-Rb",
"density": 2.801134225848769,
"density_atomic": 0.02786039970960569,
"volume": 753.7580299955149,
"volume_molar": 21.61541407434901,
"formula_full": "Rb12 Ca1 Cl4 O4",
"formula_reduced": "Rb12Ca(ClO)4",
"formula_anonymous": "AB4C4D12",
"energy": -70.54011534,
"energy_per_atom": -3.3590531114285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.79211534,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013829,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.383000Z",
"spacegroup": 6
},
{
"id": "mp-1234314",
"created_at": "2022-09-04T14:47:02.149106Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.767636 0.007306 0.005154\n4.421765 7.570967 0.005156\n4.421765 2.540626 7.131951\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.622595 0.622595 0.622595 Mg\n0.144537 0.144537 0.144536 Fe\n0.346961 0.346961 0.346961 Fe\n0.742301 0.742302 0.742301 Fe\n0.009119 0.009123 0.009123 Ni\n0.488372 0.488370 0.488371 Ni\n0.868053 0.868053 0.868053 Sb\n0.051040 0.742340 0.436636 P\n0.436637 0.051040 0.742340 P\n0.742340 0.436637 0.051040 P\n0.252033 0.529747 0.951634 P\n0.529747 0.951634 0.252033 P\n0.951635 0.252033 0.529747 P\n0.092879 0.336741 0.478345 O\n0.336741 0.478344 0.092879 O\n0.063596 0.910177 0.250185 O\n0.478345 0.092879 0.336741 O\n0.006810 0.790654 0.608302 O\n0.244144 0.584514 0.417528 O\n0.250185 0.063596 0.910177 O\n0.417528 0.244144 0.584515 O\n0.149987 0.399320 0.012988 O\n0.584515 0.417527 0.244145 O\n0.098706 0.738244 0.951580 O\n0.399320 0.012987 0.149987 O\n0.608303 0.006810 0.790654 O\n0.910177 0.250186 0.063596 O\n0.391242 0.546545 0.750073 O\n0.790653 0.608303 0.006810 O\n0.546545 0.750073 0.391242 O\n0.738244 0.951580 0.098706 O\n0.750073 0.391242 0.546544 O\n0.012988 0.149987 0.399320 O\n0.489719 0.881403 0.691258 O\n0.951580 0.098706 0.738244 O\n0.691258 0.489720 0.881403 O\n0.881403 0.691259 0.489720 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Fe",
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Mg-Ni-O-P-Sb",
"density": 3.513845136826492,
"density_atomic": 0.07823146265986951,
"volume": 472.9554931225891,
"volume_molar": 7.697850142701198,
"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
"formula_reduced": "MgFe3Ni2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -276.96262083,
"energy_per_atom": -7.485476238648649,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.62462083,
"band_gap": 0.0802999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.385000Z",
"spacegroup": 146
},
{
"id": "mp-559145",
"created_at": "2022-09-04T14:47:02.052494Z",
"structure_string": "Al24 P24 O96\n1.0\n6.932818 -12.007993 0.000000\n6.932818 12.007993 0.000000\n0.000000 0.000000 20.197266\nAl P O\n24 24 96\ndirect\n0.563076 0.668172 0.326827 Al\n0.996568 0.227501 0.576068 Al\n0.230933 0.003432 0.576068 Al\n0.563076 0.894904 0.173173 Al\n0.996568 0.769067 0.923932 Al\n0.105096 0.436924 0.326827 Al\n0.668172 0.563076 0.826827 Al\n0.230933 0.227501 0.923932 Al\n0.227501 0.996568 0.076068 Al\n0.772499 0.769067 0.576068 Al\n0.772499 0.003432 0.923932 Al\n0.894904 0.331828 0.826827 Al\n0.668172 0.105096 0.673173 Al\n0.331828 0.436924 0.173173 Al\n0.436924 0.331828 0.673173 Al\n0.331828 0.894904 0.326827 Al\n0.894904 0.563076 0.673173 Al\n0.003432 0.772499 0.423932 Al\n0.436924 0.105096 0.826827 Al\n0.105096 0.668172 0.173173 Al\n0.769067 0.996568 0.423932 Al\n0.003432 0.230933 0.076068 Al\n0.769067 0.772499 0.076068 Al\n0.227501 0.230933 0.423932 Al\n0.003749 0.230831 0.920551 P\n0.104178 0.439506 0.170107 P\n0.996251 0.769169 0.079449 P\n0.895822 0.335328 0.670107 P\n0.335328 0.895822 0.170107 P\n0.772918 0.003749 0.079449 P\n0.769169 0.772918 0.920551 P\n0.439506 0.335328 0.829893 P\n0.769169 0.996251 0.579449 P\n0.230831 0.003749 0.420551 P\n0.895822 0.560494 0.829893 P\n0.230831 0.227082 0.079449 P\n0.560494 0.895822 0.329893 P\n0.227082 0.996251 0.920551 P\n0.772918 0.769169 0.420551 P\n0.664672 0.560494 0.670107 P\n0.227082 0.230831 0.579449 P\n0.560494 0.664672 0.170107 P\n0.335328 0.439506 0.329893 P\n0.003749 0.772918 0.579449 P\n0.439506 0.104178 0.670107 P\n0.104178 0.664672 0.329893 P\n0.996251 0.227082 0.420551 P\n0.664672 0.104178 0.829893 P\n0.308752 0.322361 0.125499 O\n0.677639 0.691248 0.374501 O\n0.459023 0.906509 0.348355 O\n0.910710 0.801731 0.589296 O\n0.308752 0.986391 0.374501 O\n0.240010 0.124393 0.096864 O\n0.691248 0.677639 0.874501 O\n0.004234 0.267208 0.992722 O\n0.593762 0.665189 0.242912 O\n0.540977 0.093491 0.651645 O\n0.322361 0.013609 0.874501 O\n0.737027 0.732792 0.492722 O\n0.691248 0.013609 0.625499 O\n0.406238 0.071427 0.742912 O\n0.459023 0.552513 0.151645 O\n0.757479 0.531901 0.658537 O\n0.093491 0.552513 0.348355 O\n0.240010 0.115617 0.403136 O\n0.242521 0.774422 0.158537 O\n0.317921 0.342212 0.374046 O\n0.342212 0.317921 0.874046 O\n0.540977 0.447487 0.848355 O\n0.262973 0.267208 0.507278 O\n0.267208 0.004234 0.492722 O\n0.891021 0.801731 0.910704 O\n0.986391 0.677639 0.625499 O\n0.013609 0.322361 0.374501 O\n0.013609 0.691248 0.125499 O\n0.108979 0.910710 0.410704 O\n0.910710 0.108979 0.910704 O\n0.093491 0.540977 0.151645 O\n0.657788 0.975710 0.374046 O\n0.875607 0.115617 0.096864 O\n0.682079 0.024290 0.874046 O\n0.665189 0.071427 0.757088 O\n0.225578 0.757479 0.341463 O\n0.322361 0.308752 0.625499 O\n0.267208 0.262973 0.007278 O\n0.242521 0.468099 0.341463 O\n0.531901 0.774422 0.341463 O\n0.198270 0.108979 0.589296 O\n0.665189 0.593762 0.742912 O\n0.884383 0.124393 0.403136 O\n0.759990 0.884383 0.596864 O\n0.089290 0.891021 0.089296 O\n0.089290 0.198270 0.410704 O\n0.995766 0.262973 0.492722 O\n0.342212 0.024290 0.625954 O\n0.198270 0.089290 0.910704 O\n0.884383 0.759990 0.096864 O\n0.906509 0.447487 0.651645 O\n0.801731 0.891021 0.410704 O\n0.225578 0.468099 0.158537 O\n0.447487 0.540977 0.348355 O\n0.334811 0.406238 0.257088 O\n0.732792 0.737027 0.992722 O\n0.334811 0.928573 0.242912 O\n0.975710 0.317921 0.625954 O\n0.552513 0.459023 0.651645 O\n0.677639 0.986391 0.125499 O\n0.406238 0.334811 0.757088 O\n0.004234 0.737027 0.507278 O\n0.986391 0.308752 0.874501 O\n0.801731 0.910710 0.089296 O\n0.875607 0.759990 0.403136 O\n0.891021 0.089290 0.589296 O\n0.468099 0.225578 0.658537 O\n0.593762 0.928573 0.257088 O\n0.115617 0.240010 0.903136 O\n0.757479 0.225578 0.841463 O\n0.928573 0.593762 0.757088 O\n0.108979 0.198270 0.089296 O\n0.071427 0.665189 0.257088 O\n0.262973 0.995766 0.992722 O\n0.447487 0.906509 0.151645 O\n0.124393 0.884383 0.903136 O\n0.024290 0.342212 0.125954 O\n0.071427 0.406238 0.242912 O\n0.995766 0.732792 0.007278 O\n0.906509 0.459023 0.848355 O\n0.124393 0.240010 0.596864 O\n0.115617 0.875607 0.596864 O\n0.975710 0.657788 0.874046 O\n0.317921 0.975710 0.125954 O\n0.774422 0.242521 0.658537 O\n0.732792 0.995766 0.507278 O\n0.657788 0.682079 0.125954 O\n0.737027 0.004234 0.007278 O\n0.024290 0.682079 0.374046 O\n0.682079 0.657788 0.625954 O\n0.774422 0.531901 0.841463 O\n0.531901 0.757479 0.158537 O\n0.552513 0.093491 0.848355 O\n0.759990 0.875607 0.903136 O\n0.928573 0.334811 0.742912 O\n0.468099 0.242521 0.841463 O\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.4452722605767314,
"density_atomic": 0.042821284036228646,
"volume": 3362.8136857869517,
"volume_molar": 14.063428726016276,
"formula_full": "Al24 P24 O96",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -1142.35971053,
"energy_per_atom": -7.933053545347223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.40771053,
"band_gap": 5.662,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.388000Z",
"spacegroup": 163
},
{
"id": "mp-865462",
"created_at": "2022-09-04T14:47:12.701366Z",
"structure_string": "Mn1 V2 Os1\n1.0\n0.000000 2.957564 2.957564\n2.957564 0.000000 2.957564\n2.957564 2.957564 0.000000\nMn V Os\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"V",
"Os"
],
"chemical_system": "Mn-Os-V",
"density": 11.138071574248709,
"density_atomic": 0.07730855250790007,
"volume": 51.740717815034046,
"volume_molar": 7.789747142639367,
"formula_full": "Mn1 V2 Os1",
"formula_reduced": "MnV2Os",
"formula_anonymous": "ABC2",
"energy": -39.71011369,
"energy_per_atom": -9.9275284225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.71011369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.388000Z",
"spacegroup": 225
},
{
"id": "mp-756333",
"created_at": "2022-09-04T14:47:06.732508Z",
"structure_string": "Li2 Fe4 P4 H2 O16\n1.0\n5.026686 -0.000054 -0.036150\n-0.000088 8.635243 0.001041\n-1.930060 0.000734 7.538815\nLi Fe P H O\n2 4 4 2 16\ndirect\n0.008443 0.996041 0.497078 Li\n0.491562 0.496025 0.002903 Li\n0.379461 0.842596 0.836029 Fe\n0.893457 0.653988 0.320512 Fe\n0.120707 0.342516 0.664135 Fe\n0.606374 0.153972 0.179393 Fe\n0.125307 0.356052 0.279264 P\n0.374742 0.856103 0.220725 P\n0.636814 0.145708 0.777648 P\n0.863134 0.645668 0.722383 P\n0.523529 0.519118 0.503333 H\n0.976564 0.019107 0.996672 H\n0.084946 0.531580 0.819393 O\n0.414701 0.031748 0.680611 O\n0.007459 0.203455 0.333831 O\n0.492446 0.703617 0.165918 O\n0.148693 0.829192 0.319198 O\n0.351353 0.329271 0.180760 O\n0.249148 0.449479 0.459045 O\n0.251002 0.949741 0.041026 O\n0.508584 0.295361 0.827886 O\n0.991688 0.795334 0.672312 O\n0.636651 0.671245 0.818671 O\n0.863173 0.171286 0.681264 O\n0.776096 0.065461 0.969824 O\n0.723821 0.565678 0.530103 O\n0.608462 0.959304 0.330082 O\n0.891681 0.459363 0.170001 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 3.147714028181845,
"density_atomic": 0.08572331899825902,
"volume": 326.63224344555135,
"volume_molar": 7.025090524227491,
"formula_full": "Li2 Fe4 P4 H2 O16",
"formula_reduced": "LiFe2P2HO8",
"formula_anonymous": "ABC2D2E8",
"energy": -209.09104969,
"energy_per_atom": -7.4675374889285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.07504969,
"band_gap": 3.5894000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.388000Z",
"spacegroup": 4
},
{
"id": "mp-1218515",
"created_at": "2022-09-04T14:47:06.718550Z",
"structure_string": "Sr1 Ca3 La2 Sb2 O12\n1.0\n5.782252 0.009141 -0.005338\n0.009453 5.947908 0.005429\n-0.017949 0.007570 8.300229\nSr Ca La Sb O\n1 3 2 2 12\ndirect\n0.487661 0.547738 0.251188 Sr\n0.991308 0.952982 0.752884 Ca\n0.000583 0.503387 0.501656 Ca\n0.500938 0.995319 0.997688 Ca\n0.512267 0.445987 0.750289 La\n0.014080 0.051869 0.249800 La\n0.499366 0.999198 0.503337 Sb\n0.000455 0.500448 0.997264 Sb\n0.168443 0.788465 0.056575 O\n0.669518 0.711567 0.559421 O\n0.822304 0.217545 0.938282 O\n0.318056 0.279302 0.447322 O\n0.611223 0.970647 0.271192 O\n0.110791 0.547220 0.768464 O\n0.389759 0.040233 0.732135 O\n0.909478 0.456325 0.230448 O\n0.215188 0.821200 0.444686 O\n0.715072 0.678042 0.944069 O\n0.782177 0.181295 0.558130 O\n0.281333 0.311230 0.045171 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"La",
"Sb",
"O"
],
"chemical_system": "Ca-La-O-Sb-Sr",
"density": 5.3585035397934035,
"density_atomic": 0.07006175071218253,
"volume": 285.4624641362601,
"volume_molar": 8.59547570362505,
"formula_full": "Sr1 Ca3 La2 Sb2 O12",
"formula_reduced": "SrCa3La2(SbO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -147.12807486,
"energy_per_atom": -7.3564037429999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.88407486,
"band_gap": 3.682700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.391000Z",
"spacegroup": 1
},
{
"id": "mp-754386",
"created_at": "2022-09-04T14:47:03.244986Z",
"structure_string": "Li6 Cr3 Fe3 O12\n1.0\n5.177546 0.000000 0.000000\n-1.723945 5.697847 0.000000\n-0.868639 -1.811782 7.608781\nLi Cr Fe O\n6 3 3 12\ndirect\n0.500098 0.582363 0.834963 Li\n0.499902 0.417637 0.165037 Li\n0.498043 0.248977 0.499251 Li\n0.502003 0.085221 0.833245 Li\n0.497997 0.914779 0.166755 Li\n0.501957 0.751023 0.500749 Li\n0.000996 0.165431 0.666494 Cr\n0.000000 0.000000 0.000000 Cr\n0.999004 0.834569 0.333506 Cr\n0.000000 0.500000 0.000000 Fe\n0.000254 0.334626 0.333307 Fe\n0.999746 0.665374 0.666693 Fe\n0.771120 0.548332 0.417565 O\n0.772631 0.212790 0.084512 O\n0.228880 0.451668 0.582435 O\n0.772448 0.377491 0.750823 O\n0.227664 0.283239 0.913548 O\n0.774659 0.047287 0.420453 O\n0.225277 0.118041 0.247111 O\n0.772336 0.716761 0.086452 O\n0.227369 0.787210 0.915488 O\n0.774723 0.881959 0.752889 O\n0.225341 0.952713 0.579547 O\n0.227552 0.622509 0.249177 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.121742254944753,
"density_atomic": 0.10692060516375378,
"volume": 224.46562066537976,
"volume_molar": 5.632348180948674,
"formula_full": "Li6 Cr3 Fe3 O12",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
"energy": -177.29337088,
"energy_per_atom": -7.387223786666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.28437088,
"band_gap": 1.6805999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0033606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.391000Z",
"spacegroup": 2
},
{
"id": "mp-1178343",
"created_at": "2022-09-04T14:47:12.606056Z",
"structure_string": "Fe10 O11 F9\n1.0\n4.761088 0.000000 0.000000\n0.323313 4.755290 0.000000\n0.019786 0.029330 15.335531\nFe O F\n10 11 9\ndirect\n0.004204 0.014948 0.002204 Fe\n0.004782 0.015635 0.795038 Fe\n0.043543 0.995597 0.601044 Fe\n0.002711 0.022774 0.408022 Fe\n0.037985 0.984229 0.195909 Fe\n0.505937 0.509193 0.899053 Fe\n0.463352 0.487072 0.496670 Fe\n0.464410 0.485647 0.704394 Fe\n0.499660 0.520282 0.305346 Fe\n0.461250 0.481520 0.093517 Fe\n0.191549 0.188811 0.702337 O\n0.192006 0.192329 0.502173 O\n0.188091 0.185772 0.098719 O\n0.301368 0.698699 0.993418 O\n0.303172 0.701530 0.806009 O\n0.317658 0.681601 0.602182 O\n0.289725 0.705359 0.398312 O\n0.318041 0.679520 0.199226 O\n0.691389 0.310215 0.994826 O\n0.692945 0.312210 0.804296 O\n0.691602 0.308432 0.398604 O\n0.191009 0.198532 0.899205 F\n0.194183 0.194861 0.297743 F\n0.700713 0.292850 0.602457 F\n0.704282 0.288329 0.199632 F\n0.811237 0.819817 0.899307 F\n0.806059 0.805402 0.503732 F\n0.809427 0.803200 0.700456 F\n0.807220 0.802185 0.100021 F\n0.810492 0.813450 0.296146 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.330334822099285,
"density_atomic": 0.08640506881092196,
"volume": 347.2018530029557,
"volume_molar": 6.96966143638876,
"formula_full": "Fe10 O11 F9",
"formula_reduced": "Fe10O11F9",
"formula_anonymous": "A9B10C11",
"energy": -215.0580275,
"energy_per_atom": -7.168600916666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.7830275,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 49.0011613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.392000Z",
"spacegroup": 1
},
{
"id": "mp-757611",
"created_at": "2022-09-04T14:47:07.997025Z",
"structure_string": "Li4 Co2 Ni2 P4 O16\n1.0\n-0.000616 -0.000351 4.741215\n10.204431 -0.000124 -0.000502\n0.000136 5.965969 -0.000561\nLi Co Ni P O\n4 2 2 4 16\ndirect\n0.000094 0.999760 0.000046 Li\n0.999953 0.000321 0.499703 Li\n0.499132 0.500179 0.999940 Li\n0.500371 0.500301 0.500337 Li\n0.017467 0.723946 0.749616 Co\n0.981193 0.276061 0.249755 Co\n0.515968 0.776661 0.250072 Ni\n0.484169 0.223182 0.749942 Ni\n0.419078 0.092852 0.249733 P\n0.580460 0.907098 0.749841 P\n0.918126 0.404729 0.750194 P\n0.082707 0.595238 0.250258 P\n0.701737 0.048816 0.748920 O\n0.297980 0.951136 0.248573 O\n0.743128 0.097000 0.251112 O\n0.256324 0.902905 0.751016 O\n0.242052 0.399442 0.750163 O\n0.758839 0.600884 0.250260 O\n0.201622 0.453233 0.250858 O\n0.798673 0.546682 0.750575 O\n0.283831 0.165259 0.042910 O\n0.278939 0.163230 0.456570 O\n0.715895 0.834875 0.542943 O\n0.720441 0.836579 0.956556 O\n0.777579 0.333997 0.544209 O\n0.777504 0.333125 0.955894 O\n0.223155 0.665720 0.043998 O\n0.223581 0.666788 0.456003 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Co",
"Ni",
"P",
"O"
],
"chemical_system": "Co-Li-Ni-O-P",
"density": 3.6985787949848468,
"density_atomic": 0.09700600099969098,
"volume": 288.6419366992481,
"volume_molar": 6.20800847157815,
"formula_full": "Li4 Co2 Ni2 P4 O16",
"formula_reduced": "Li2CoNi(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -200.62909646,
"energy_per_atom": -7.1653248735714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.27909646,
"band_gap": 2.0977,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.395000Z",
"spacegroup": 11
},
{
"id": "mp-1208734",
"created_at": "2022-09-04T14:47:11.213245Z",
"structure_string": "Sr4 Sn1 Pb1 O8\n1.0\n4.208985 0.000000 0.000000\n0.000000 4.208985 0.000000\n0.000000 0.000000 12.730154\nSr Sn Pb O\n4 1 1 8\ndirect\n0.500000 0.500000 0.141796 Sr\n0.500000 0.500000 0.858204 Sr\n0.000000 0.000000 0.350770 Sr\n0.000000 0.000000 0.649230 Sr\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.162175 O\n0.000000 0.000000 0.837825 O\n0.500000 0.500000 0.328463 O\n0.500000 0.500000 0.671537 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"Sn",
"Pb",
"O"
],
"chemical_system": "O-Pb-Sn-Sr",
"density": 5.922768464454198,
"density_atomic": 0.06207827238967295,
"volume": 225.52173991119273,
"volume_molar": 9.70088330132366,
"formula_full": "Sr4 Sn1 Pb1 O8",
"formula_reduced": "Sr4SnPbO8",
"formula_anonymous": "ABC4D8",
"energy": -89.90294786,
"energy_per_atom": -6.421639132857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.40694786,
"band_gap": 1.8593,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052809,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.402000Z",
"spacegroup": 123
}
]
}