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=decomposes_to&page=72",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=70",
"results": [
{
"id": "mp-1111936",
"created_at": "2022-09-04T14:41:19.023632Z",
"structure_string": "K2 Hg1 Pd1 F6\n1.0\n0.000000 4.474563 4.474563\n4.474563 0.000000 4.474563\n4.474563 4.474563 0.000000\nK Hg Pd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pd\n0.757471 0.242529 0.242529 F\n0.242529 0.242529 0.757471 F\n0.242529 0.757471 0.757471 F\n0.242529 0.757471 0.242529 F\n0.757471 0.242529 0.757471 F\n0.757471 0.757471 0.242529 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Hg",
"Pd",
"F"
],
"chemical_system": "F-Hg-K-Pd",
"density": 4.626357650351459,
"density_atomic": 0.05581078394818142,
"volume": 179.17684168860072,
"volume_molar": 10.790281615809898,
"formula_full": "K2 Hg1 Pd1 F6",
"formula_reduced": "K2HgPdF6",
"formula_anonymous": "ABC2D6",
"energy": -40.52143653,
"energy_per_atom": -4.052143653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.74943653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8228404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.819000Z",
"spacegroup": 225
},
{
"id": "mp-1043543",
"created_at": "2022-09-04T14:41:18.839205Z",
"structure_string": "Zn4 Si16 Ni4 O40\n1.0\n7.270141 0.000000 0.000000\n0.000000 7.270141 0.000000\n0.000000 0.000000 14.930095\nZn Si Ni O\n4 16 4 40\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.162849 0.240031 0.644421 Si\n0.837151 0.759969 0.644421 Si\n0.240031 0.162849 0.855579 Si\n0.740031 0.337151 0.644421 Si\n0.259969 0.662849 0.644421 Si\n0.337151 0.740031 0.855579 Si\n0.662849 0.259969 0.855579 Si\n0.759969 0.837151 0.855579 Si\n0.337151 0.259969 0.355579 Si\n0.662849 0.740031 0.355579 Si\n0.259969 0.337151 0.144421 Si\n0.759969 0.162849 0.355579 Si\n0.240031 0.837151 0.355579 Si\n0.162849 0.759969 0.144421 Si\n0.837151 0.240031 0.144421 Si\n0.740031 0.662849 0.144421 Si\n0.500000 0.000000 0.570028 Ni\n0.000000 0.500000 0.929972 Ni\n0.000000 0.500000 0.429972 Ni\n0.500000 0.000000 0.070028 Ni\n0.236828 0.084661 0.574976 O\n0.763172 0.915339 0.574976 O\n0.084661 0.236828 0.925024 O\n0.584661 0.263172 0.574976 O\n0.415339 0.736828 0.574976 O\n0.263172 0.584661 0.925024 O\n0.736828 0.415339 0.925024 O\n0.915339 0.763172 0.925024 O\n0.263172 0.415339 0.425024 O\n0.736828 0.584661 0.425024 O\n0.415339 0.263172 0.074976 O\n0.915339 0.236828 0.425024 O\n0.084661 0.763172 0.425024 O\n0.236828 0.915339 0.074976 O\n0.763172 0.084661 0.074976 O\n0.250523 0.057439 0.375434 O\n0.584661 0.736828 0.074976 O\n0.750523 0.557439 0.624566 O\n0.442561 0.249477 0.875434 O\n0.942561 0.250523 0.624566 O\n0.057439 0.749477 0.624566 O\n0.250523 0.942561 0.875434 O\n0.749477 0.057439 0.875434 O\n0.557439 0.750523 0.875434 O\n0.697039 0.697039 0.250000 O\n0.802961 0.197039 0.250000 O\n0.197039 0.802961 0.250000 O\n0.302961 0.302961 0.250000 O\n0.802961 0.802961 0.750000 O\n0.697039 0.302961 0.750000 O\n0.302961 0.697039 0.750000 O\n0.197039 0.197039 0.750000 O\n0.942561 0.749477 0.124566 O\n0.750523 0.442561 0.124566 O\n0.249477 0.557439 0.124566 O\n0.442561 0.750523 0.375434 O\n0.557439 0.249477 0.375434 O\n0.057439 0.250523 0.124566 O\n0.749477 0.942561 0.375434 O\n0.249477 0.442561 0.624566 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Zn",
"Si",
"Ni",
"O"
],
"chemical_system": "Ni-O-Si-Zn",
"density": 3.336849079946405,
"density_atomic": 0.0811020319374032,
"volume": 789.1294271072885,
"volume_molar": 7.425388262341016,
"formula_full": "Zn4 Si16 Ni4 O40",
"formula_reduced": "ZnSi4NiO10",
"formula_anonymous": "ABC4D10",
"energy": -484.42107465,
"energy_per_atom": -7.56907929140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.77707465,
"band_gap": 2.703,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1254029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.149000Z",
"spacegroup": 130
},
{
"id": "mp-29330",
"created_at": "2022-09-04T14:41:18.840718Z",
"structure_string": "K8 H20 F28\n1.0\n8.551202 0.000000 0.000000\n0.000000 8.428409 0.000000\n0.000000 2.067182 9.946898\nK H F\n8 20 28\ndirect\n0.228633 0.864032 0.038679 K\n0.728633 0.635968 0.961321 K\n0.771367 0.135968 0.961321 K\n0.271367 0.364032 0.038679 K\n0.250985 0.500007 0.501978 K\n0.750985 0.999993 0.498022 K\n0.749015 0.499993 0.498022 K\n0.249015 0.000007 0.501978 K\n0.023435 0.123016 0.216502 H\n0.523435 0.376984 0.783498 H\n0.976565 0.876984 0.783498 H\n0.476565 0.623016 0.216502 H\n0.023753 0.519864 0.217263 H\n0.523753 0.980136 0.782737 H\n0.976247 0.480136 0.782737 H\n0.476247 0.019864 0.217263 H\n0.001418 0.711415 0.651870 H\n0.501418 0.788585 0.348130 H\n0.474851 0.287666 0.342885 H\n0.974851 0.212334 0.657115 H\n0.525149 0.712334 0.657115 H\n0.025149 0.787666 0.342885 H\n0.693177 0.318179 0.225638 H\n0.193177 0.181821 0.774362 H\n0.306823 0.681821 0.774362 H\n0.806823 0.818179 0.225638 H\n0.998582 0.288585 0.348130 H\n0.498582 0.211415 0.651870 H\n0.352654 0.288948 0.341915 F\n0.000897 0.849313 0.652123 F\n0.499103 0.349313 0.652123 F\n0.500897 0.650687 0.347877 F\n0.501183 0.922919 0.350796 F\n0.001183 0.577081 0.649204 F\n0.498817 0.077081 0.649204 F\n0.998817 0.422919 0.350796 F\n0.450323 0.079953 0.125671 F\n0.950323 0.420047 0.874329 F\n0.549677 0.920047 0.874329 F\n0.049677 0.579953 0.125671 F\n0.452474 0.608968 0.123339 F\n0.952474 0.891032 0.876661 F\n0.547526 0.391032 0.876661 F\n0.047526 0.108968 0.123339 F\n0.647346 0.711052 0.658085 F\n0.147346 0.788948 0.341915 F\n0.746130 0.343444 0.134157 F\n0.246130 0.156556 0.865843 F\n0.253870 0.656556 0.865843 F\n0.753870 0.843444 0.134157 F\n0.626663 0.285259 0.349374 F\n0.126663 0.214741 0.650626 F\n0.373337 0.714741 0.650626 F\n0.873337 0.785259 0.349374 F\n0.999103 0.150687 0.347877 F\n0.852654 0.211052 0.658085 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"K",
"H",
"F"
],
"chemical_system": "F-H-K",
"density": 2.0033406714913515,
"density_atomic": 0.07811376928776456,
"volume": 716.9030570487606,
"volume_molar": 7.70944843003919,
"formula_full": "K8 H20 F28",
"formula_reduced": "K2H5F7",
"formula_anonymous": "A2B5C7",
"energy": -256.01476867,
"energy_per_atom": -4.571692297678572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.07876867,
"band_gap": 6.911899999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.03e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.133000Z",
"spacegroup": 14
},
{
"id": "mp-1221917",
"created_at": "2022-09-04T14:41:18.853836Z",
"structure_string": "Na13 Mn5 Si12 O36\n1.0\n10.398473 0.000000 0.000000\n0.000000 7.494244 0.000000\n0.000000 0.122832 10.419092\nNa Mn Si O\n13 5 12 36\ndirect\n0.743304 0.766826 0.489352 Na\n0.256696 0.766826 0.489352 Na\n0.755903 0.230602 0.990307 Na\n0.244097 0.230602 0.990307 Na\n0.768045 0.267405 0.522164 Na\n0.231955 0.267405 0.522164 Na\n0.733300 0.722434 0.021165 Na\n0.266700 0.722434 0.021165 Na\n0.000000 0.757526 0.249783 Na\n0.500000 0.256515 0.762039 Na\n0.500000 0.254847 0.245767 Na\n0.000000 0.761829 0.751171 Na\n0.500000 0.489642 0.014121 Na\n0.500000 0.748731 0.258818 Mn\n0.000000 0.251948 0.757605 Mn\n0.000000 0.512517 0.521200 Mn\n0.500000 0.025563 0.494430 Mn\n0.000000 0.986457 0.991256 Mn\n0.500000 0.495296 0.527845 Si\n0.000000 0.504062 0.036998 Si\n0.000000 0.001243 0.472376 Si\n0.500000 0.988424 0.981434 Si\n0.769986 0.034988 0.257941 Si\n0.230014 0.034988 0.257941 Si\n0.726059 0.963179 0.761641 Si\n0.273941 0.963179 0.761641 Si\n0.773717 0.469705 0.253542 Si\n0.226283 0.469705 0.253542 Si\n0.732762 0.534021 0.740427 Si\n0.267238 0.534021 0.740427 Si\n0.500000 0.306363 0.455593 O\n0.000000 0.693630 0.959711 O\n0.500000 0.812430 0.076142 O\n0.000000 0.185107 0.550537 O\n0.871292 0.000220 0.377893 O\n0.128708 0.000220 0.377893 O\n0.626586 0.968416 0.886190 O\n0.373414 0.968416 0.886190 O\n0.500000 0.183987 0.039625 O\n0.000000 0.806454 0.540206 O\n0.873492 0.518183 0.134476 O\n0.126508 0.518183 0.134476 O\n0.625990 0.495133 0.623392 O\n0.374010 0.495133 0.623392 O\n0.745623 0.252162 0.244480 O\n0.254377 0.252162 0.244480 O\n0.756684 0.752117 0.732963 O\n0.243316 0.752117 0.732963 O\n0.634659 0.952003 0.313198 O\n0.365341 0.952003 0.313198 O\n0.858906 0.048116 0.816518 O\n0.141094 0.048116 0.816518 O\n0.834789 0.962446 0.127149 O\n0.165211 0.962446 0.127149 O\n0.657085 0.046043 0.633763 O\n0.342915 0.046043 0.633763 O\n0.500000 0.685497 0.445153 O\n0.000000 0.311336 0.967596 O\n0.838911 0.522266 0.388552 O\n0.161089 0.522266 0.388552 O\n0.676620 0.469101 0.876204 O\n0.323380 0.469101 0.876204 O\n0.639485 0.563992 0.213821 O\n0.360515 0.563992 0.213821 O\n0.865511 0.450940 0.686159 O\n0.134489 0.450940 0.686159 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Na",
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-Na-O-Si",
"density": 3.0402181324489694,
"density_atomic": 0.08128617077602472,
"volume": 811.9462310736212,
"volume_molar": 7.4085674137527775,
"formula_full": "Na13 Mn5 Si12 O36",
"formula_reduced": "Na13Mn5(SiO3)12",
"formula_anonymous": "A5B12C13D36",
"energy": -486.44203193,
"energy_per_atom": -7.370333817121212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -453.37003193,
"band_gap": 0.4599999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.999322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.875000Z",
"spacegroup": 6
},
{
"id": "mp-757119",
"created_at": "2022-09-04T14:41:18.871186Z",
"structure_string": "Li2 Cu4 F10\n1.0\n5.144798 3.802426 0.000000\n-5.144798 3.802426 0.000000\n0.000000 3.245625 5.278653\nLi Cu F\n2 4 10\ndirect\n0.634633 0.365367 0.750000 Li\n0.365367 0.634633 0.250000 Li\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.945617 0.278796 0.853313 F\n0.827842 0.665868 0.728907 F\n0.721204 0.054383 0.646687 F\n0.665868 0.827842 0.228907 F\n0.331894 0.668106 0.750000 F\n0.668106 0.331894 0.250000 F\n0.334132 0.172158 0.771093 F\n0.278796 0.945617 0.353313 F\n0.172158 0.334132 0.271093 F\n0.054383 0.721204 0.146687 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.6828141831780092,
"density_atomic": 0.07747075249347184,
"volume": 206.52955450959712,
"volume_molar": 7.773437802230542,
"formula_full": "Li2 Cu4 F10",
"formula_reduced": "LiCu2F5",
"formula_anonymous": "AB2C5",
"energy": -72.43557695,
"energy_per_atom": -4.527223559375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.81557695,
"band_gap": 0.0702,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.613000Z",
"spacegroup": 15
},
{
"id": "mp-684509",
"created_at": "2022-09-04T14:41:18.874095Z",
"structure_string": "Li4 Sn4 P12 O36\n1.0\n8.784329 0.000000 0.000000\n0.000000 9.237168 0.000000\n0.000000 0.000000 9.395070\nLi Sn P O\n4 4 12 36\ndirect\n0.156008 0.137135 0.376270 Li\n0.343992 0.862865 0.876270 Li\n0.656008 0.362865 0.623730 Li\n0.843992 0.637135 0.123730 Li\n0.628433 0.643038 0.835592 Sn\n0.128433 0.856962 0.164408 Sn\n0.371567 0.143038 0.664408 Sn\n0.871567 0.356962 0.335592 Sn\n0.694840 0.698863 0.424898 P\n0.296142 0.526962 0.690548 P\n0.796142 0.973038 0.309452 P\n0.305160 0.198863 0.075102 P\n0.203858 0.473038 0.190548 P\n0.022009 0.324951 0.681907 P\n0.194840 0.801137 0.575102 P\n0.805160 0.301137 0.924898 P\n0.977991 0.824951 0.818093 P\n0.522009 0.175049 0.318093 P\n0.703858 0.026962 0.809452 P\n0.477991 0.675049 0.181907 P\n0.339312 0.141857 0.930191 O\n0.633541 0.045381 0.272040 O\n0.390416 0.118066 0.405770 O\n0.160688 0.858143 0.430191 O\n0.464120 0.221533 0.162373 O\n0.535880 0.721533 0.337627 O\n0.964120 0.278467 0.837627 O\n0.660688 0.641857 0.569809 O\n0.159112 0.383512 0.318028 O\n0.888187 0.702388 0.883935 O\n0.133541 0.454619 0.727960 O\n0.249075 0.365276 0.060096 O\n0.839312 0.358143 0.069809 O\n0.890416 0.381934 0.594230 O\n0.035880 0.778467 0.662373 O\n0.906462 0.085052 0.364163 O\n0.111813 0.202388 0.616065 O\n0.866459 0.954619 0.772040 O\n0.611813 0.297612 0.383935 O\n0.406462 0.414948 0.635837 O\n0.340888 0.616488 0.818028 O\n0.388187 0.797612 0.116065 O\n0.750925 0.865276 0.439904 O\n0.109584 0.881934 0.905770 O\n0.659112 0.116488 0.681972 O\n0.694322 0.386243 0.833680 O\n0.609584 0.618066 0.094230 O\n0.840888 0.883512 0.181972 O\n0.093538 0.585052 0.135837 O\n0.305678 0.886243 0.666320 O\n0.749075 0.134724 0.939904 O\n0.194322 0.113757 0.166320 O\n0.250925 0.634724 0.560096 O\n0.366459 0.545381 0.227960 O\n0.805678 0.613757 0.333680 O\n0.593538 0.914948 0.864163 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.1590010454376074,
"density_atomic": 0.073458248882832,
"volume": 762.3378021074474,
"volume_molar": 8.198045626714416,
"formula_full": "Li4 Sn4 P12 O36",
"formula_reduced": "LiSn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -406.7114153600001,
"energy_per_atom": -7.262703845714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.97941536,
"band_gap": 4.2159,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.476000Z",
"spacegroup": 19
},
{
"id": "mp-1186529",
"created_at": "2022-09-04T14:41:20.076622Z",
"structure_string": "Pm3 Pa1\n1.0\n-2.492131 2.492131 5.060031\n2.492131 -2.492131 5.060031\n2.492131 2.492131 -5.060031\nPm Pa\n3 1\ndirect\n0.750000 0.250000 0.500000 Pm\n0.250000 0.750000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n0.000000 0.000000 0.000000 Pa\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pm",
"Pa"
],
"chemical_system": "Pa-Pm",
"density": 8.798159264579816,
"density_atomic": 0.031820359911245495,
"volume": 125.70568061319688,
"volume_molar": 18.92543257460687,
"formula_full": "Pm3 Pa1",
"formula_reduced": "Pm3Pa",
"formula_anonymous": "AB3",
"energy": -22.62897749,
"energy_per_atom": -5.6572443725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.62897749,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0201056,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.314000Z",
"spacegroup": 139
},
{
"id": "mp-1281606",
"created_at": "2022-09-04T14:41:18.875998Z",
"structure_string": "Ba6 Cr4 O16\n1.0\n3.138837 -4.932036 -0.000796\n5.429425 -0.005624 5.839136\n-7.745713 -4.934509 4.275691\nBa Cr O\n6 4 16\ndirect\n0.504307 0.000029 0.506644 Ba\n0.998622 0.999950 0.006523 Ba\n0.309212 0.381226 0.896946 Ba\n0.809940 0.381003 0.396853 Ba\n0.190854 0.619083 0.603072 Ba\n0.690269 0.618971 0.102925 Ba\n0.609716 0.779535 0.797047 Cr\n0.389546 0.220629 0.203925 Cr\n0.111257 0.778984 0.297366 Cr\n0.889855 0.220753 0.703879 Cr\n0.486080 0.015650 0.827004 O\n0.994684 0.015162 0.327435 O\n0.996589 0.984537 0.656890 O\n0.515938 0.984428 0.156232 O\n0.853608 0.302378 0.878162 O\n0.344474 0.302277 0.378179 O\n0.606801 0.303276 0.636796 O\n0.104797 0.303812 0.139948 O\n0.091795 0.303353 0.639699 O\n0.590901 0.302590 0.136936 O\n0.889932 0.696763 0.865258 O\n0.391767 0.697813 0.366072 O\n0.652942 0.697080 0.622222 O\n0.151415 0.696922 0.122420 O\n0.410729 0.697821 0.865833 O\n0.913968 0.695973 0.365734 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ba",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-O",
"density": 4.997492778164301,
"density_atomic": 0.060754978750302134,
"volume": 427.94846669040606,
"volume_molar": 9.912176555522297,
"formula_full": "Ba6 Cr4 O16",
"formula_reduced": "Ba3Cr2O8",
"formula_anonymous": "A2B3C8",
"energy": -197.65583047,
"energy_per_atom": -7.602147325769232,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.66783047,
"band_gap": 1.0741999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0001086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.600000Z",
"spacegroup": 9
},
{
"id": "mp-1236297",
"created_at": "2022-09-04T14:41:18.879556Z",
"structure_string": "Sr4 Li1 Mn2 Ga2 O10\n1.0\n0.000241 -0.244626 5.828813\n0.000168 5.856954 -0.249268\n-7.941591 2.805242 2.790035\nSr Li Mn Ga O\n4 1 2 2 10\ndirect\n0.057749 0.658214 0.784651 Sr\n0.914948 0.368907 0.215156 Sr\n0.658578 0.055832 0.784366 Sr\n0.370481 0.915530 0.215064 Sr\n0.382954 0.381622 0.736919 Li\n0.492731 0.492025 0.011858 Mn\n0.996154 0.995589 0.011728 Mn\n0.688559 0.690218 0.487432 Ga\n0.324288 0.322053 0.487757 Ga\n0.265678 0.265446 0.969618 O\n0.248984 0.747401 0.003849 O\n0.749331 0.249694 0.000785 O\n0.739191 0.738266 0.021951 O\n0.671925 0.675796 0.701070 O\n0.313346 0.307272 0.289993 O\n0.127722 0.122386 0.701411 O\n0.897267 0.902556 0.289658 O\n0.340960 0.647110 0.507565 O\n0.652012 0.345033 0.507738 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ga-Li-Mn-O-Sr",
"density": 4.704368599927779,
"density_atomic": 0.07020359849868643,
"volume": 270.64139739725033,
"volume_molar": 8.578108371628101,
"formula_full": "Sr4 Li1 Mn2 Ga2 O10",
"formula_reduced": "Sr4LiMn2(GaO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -131.06991374999998,
"energy_per_atom": -6.898416513157894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.86391375,
"band_gap": 0.0653999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9981982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.419000Z",
"spacegroup": 42
},
{
"id": "mp-780130",
"created_at": "2022-09-04T14:41:18.883188Z",
"structure_string": "Mn3 Cu2 Ni1 P6 O24\n1.0\n7.363947 -4.264499 0.000000\n7.363947 4.264499 0.000000\n4.894354 0.000000 6.961247\nMn Cu Ni P O\n3 2 1 6 24\ndirect\n0.858066 0.858066 0.858066 Mn\n0.642159 0.642159 0.642159 Mn\n0.357808 0.357808 0.357808 Mn\n0.002332 0.002332 0.002332 Cu\n0.500815 0.500815 0.500815 Cu\n0.141930 0.141930 0.141930 Ni\n0.960054 0.248926 0.541262 P\n0.541262 0.960054 0.248926 P\n0.248926 0.541262 0.960054 P\n0.749366 0.459383 0.037548 P\n0.459383 0.037548 0.749366 P\n0.037548 0.749366 0.459383 P\n0.876287 0.688886 0.497387 O\n0.688886 0.497387 0.876287 O\n0.945178 0.083064 0.742450 O\n0.497387 0.876287 0.688886 O\n0.984380 0.192959 0.387369 O\n0.760337 0.418219 0.562062 O\n0.742450 0.945178 0.083064 O\n0.562062 0.760337 0.418219 O\n0.804680 0.621206 0.008043 O\n0.418219 0.562062 0.760337 O\n0.909965 0.262856 0.053772 O\n0.621206 0.008043 0.804680 O\n0.387369 0.984380 0.192959 O\n0.083064 0.742450 0.945178 O\n0.578551 0.450359 0.235416 O\n0.192959 0.387369 0.984380 O\n0.450359 0.235416 0.578551 O\n0.262856 0.053772 0.909965 O\n0.235416 0.578551 0.450359 O\n0.008043 0.804680 0.621206 O\n0.510652 0.122100 0.304172 O\n0.053772 0.909965 0.262856 O\n0.304172 0.510652 0.122100 O\n0.122100 0.304172 0.510652 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mn",
"Cu",
"Ni",
"P",
"O"
],
"chemical_system": "Cu-Mn-Ni-O-P",
"density": 3.4957717666215853,
"density_atomic": 0.08233922791128567,
"volume": 437.21566151661386,
"volume_molar": 7.313817378137677,
"formula_full": "Mn3 Cu2 Ni1 P6 O24",
"formula_reduced": "Mn3Cu2Ni(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -269.21591265,
"energy_per_atom": -7.478219795833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.18291265,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0002721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.483000Z",
"spacegroup": 146
},
{
"id": "mp-725221",
"created_at": "2022-09-04T14:41:18.887874Z",
"structure_string": "C4 N16 Cl4\n1.0\n12.824091 0.000000 0.000000\n0.000000 6.359539 0.000000\n0.000000 2.335403 7.645439\nC N Cl\n4 16 4\ndirect\n0.609301 0.499168 0.825049 C\n0.890699 0.999168 0.325049 C\n0.390699 0.500832 0.174951 C\n0.109301 0.000832 0.674951 C\n0.379353 0.155637 0.791262 N\n0.120647 0.655637 0.291262 N\n0.620647 0.844363 0.208738 N\n0.879353 0.344363 0.708738 N\n0.402295 0.331129 0.737017 N\n0.097705 0.831129 0.237017 N\n0.597705 0.668871 0.262983 N\n0.902295 0.168871 0.762983 N\n0.614851 0.311492 0.927206 N\n0.885149 0.811492 0.427206 N\n0.385149 0.688508 0.072794 N\n0.114851 0.188508 0.572794 N\n0.601948 0.686434 0.721923 N\n0.898052 0.186434 0.221923 N\n0.398052 0.313566 0.278077 N\n0.101948 0.813566 0.778077 N\n0.161618 0.342267 0.021162 Cl\n0.338382 0.842267 0.521162 Cl\n0.838382 0.657733 0.978838 Cl\n0.661618 0.157733 0.478838 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N",
"density": 1.1024398930265955,
"density_atomic": 0.03849076901284551,
"volume": 623.5261236789135,
"volume_molar": 15.645675351381609,
"formula_full": "C4 N16 Cl4",
"formula_reduced": "CN4Cl",
"formula_anonymous": "ABC4",
"energy": -163.36517508,
"energy_per_atom": -6.806882295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.13317508,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9304236,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.819000Z",
"spacegroup": 14
},
{
"id": "mp-1175510",
"created_at": "2022-09-04T14:41:16.464119Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.210760 -0.019657 -2.787926\n-3.055879 9.632900 0.487028\n-0.241662 -0.302505 5.897455\nLi Mn Co O\n9 2 5 16\ndirect\n0.002280 0.004459 0.506409 Li\n0.000000 0.250000 0.250000 Li\n0.997720 0.495541 0.993591 Li\n0.499615 0.002129 0.002110 Li\n0.500000 0.250000 0.750000 Li\n0.500385 0.497871 0.497890 Li\n0.500000 0.750000 0.250000 Li\n0.000000 0.750000 0.750000 Li\n0.000000 0.250000 0.750000 Li\n0.997860 0.004525 0.002998 Mn\n0.002140 0.495475 0.497002 Mn\n0.000000 0.750000 0.250000 Co\n0.510387 0.009121 0.505515 Co\n0.500000 0.250000 0.250000 Co\n0.489613 0.490879 0.994485 Co\n0.500000 0.750000 0.750000 Co\n0.761113 0.877259 0.115187 O\n0.757983 0.114900 0.879081 O\n0.757056 0.378153 0.593229 O\n0.269413 0.870805 0.622336 O\n0.229344 0.114809 0.357116 O\n0.288292 0.375422 0.126827 O\n0.236247 0.614229 0.848684 O\n0.774941 0.623819 0.370303 O\n0.242944 0.121847 0.906771 O\n0.242017 0.385100 0.620919 O\n0.238887 0.622741 0.384813 O\n0.711708 0.124578 0.373173 O\n0.770656 0.385191 0.142884 O\n0.730587 0.629195 0.877664 O\n0.763753 0.885771 0.651316 O\n0.225059 0.876181 0.129697 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.177797097616579,
"density_atomic": 0.1113548269659941,
"volume": 287.3696710944759,
"volume_molar": 5.408064404643241,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.92550954,
"energy_per_atom": -6.528922173125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.40750954,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.351000Z",
"spacegroup": 2
}
]
}