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=-is_theoretical&page=11498",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=11496",
"results": [
{
"id": "mp-30540",
"created_at": "2022-09-04T14:41:48.979715Z",
"structure_string": "V2 Ni8 P32\n1.0\n2.832751 9.779637 0.000000\n-2.832751 9.779637 0.000000\n0.000000 2.096282 10.897234\nV Ni P\n2 8 32\ndirect\n0.607087 0.392913 0.250000 V\n0.392913 0.607087 0.750000 V\n0.805669 0.693241 0.370986 Ni\n0.306759 0.194331 0.129014 Ni\n0.987853 0.799834 0.073798 Ni\n0.200166 0.012147 0.426202 Ni\n0.012147 0.200166 0.926202 Ni\n0.799834 0.987853 0.573798 Ni\n0.693241 0.805669 0.870986 Ni\n0.194331 0.306759 0.629014 Ni\n0.728128 0.263464 0.608705 P\n0.736536 0.271872 0.891295 P\n0.271872 0.736536 0.391295 P\n0.263464 0.728128 0.108705 P\n0.618798 0.618328 0.663468 P\n0.381672 0.381202 0.836532 P\n0.381202 0.381672 0.336532 P\n0.618328 0.618798 0.163468 P\n0.011512 0.269286 0.719668 P\n0.730714 0.988488 0.780332 P\n0.885633 0.994489 0.366036 P\n0.005511 0.114367 0.133964 P\n0.114367 0.005511 0.633964 P\n0.994489 0.885633 0.866036 P\n0.657510 0.221360 0.082233 P\n0.778640 0.342490 0.417767 P\n0.342490 0.778640 0.917767 P\n0.221360 0.657510 0.582233 P\n0.321895 0.396299 0.041559 P\n0.603701 0.678105 0.458441 P\n0.678105 0.603701 0.958441 P\n0.396299 0.321895 0.541559 P\n0.721980 0.852941 0.053826 P\n0.147059 0.278020 0.446174 P\n0.278020 0.147059 0.946174 P\n0.852941 0.721980 0.553826 P\n0.443931 0.114427 0.312214 P\n0.885573 0.556069 0.187786 P\n0.556069 0.885573 0.687786 P\n0.114427 0.443931 0.812214 P\n0.269286 0.011512 0.219668 P\n0.988488 0.730714 0.280332 P\n",
"nsites": 42,
"nelements": 3,
"elements": [
"V",
"Ni",
"P"
],
"chemical_system": "Ni-P-V",
"density": 4.297509956343728,
"density_atomic": 0.06956197139793945,
"volume": 603.7781729866862,
"volume_molar": 8.657231298908222,
"formula_full": "V2 Ni8 P32",
"formula_reduced": "V(NiP4)4",
"formula_anonymous": "AB4C16",
"energy": -250.62396726,
"energy_per_atom": -5.967237315714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.62396726,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.190000Z",
"spacegroup": 15
},
{
"id": "mp-510450",
"created_at": "2022-09-04T14:41:48.982633Z",
"structure_string": "Fe7 As6 O24\n1.0\n6.697317 0.000000 0.000000\n-1.688037 8.059550 0.000000\n-3.003259 -3.202233 8.797066\nFe As O\n7 6 24\ndirect\n0.045867 0.218768 0.024429 Fe\n0.954133 0.781232 0.975571 Fe\n0.279955 0.304041 0.789184 Fe\n0.720045 0.695959 0.210816 Fe\n0.620496 0.046087 0.389540 Fe\n0.379504 0.953913 0.610460 Fe\n0.000000 0.500000 0.500000 Fe\n0.099479 0.099471 0.334379 As\n0.900521 0.900529 0.665621 As\n0.227714 0.651434 0.269404 As\n0.772286 0.348566 0.730596 As\n0.604624 0.268039 0.128889 As\n0.395376 0.731961 0.871111 As\n0.006338 0.695893 0.154545 O\n0.993662 0.304107 0.845455 O\n0.068947 0.048651 0.144742 O\n0.931053 0.951349 0.855258 O\n0.128957 0.034766 0.655225 O\n0.871043 0.965234 0.344775 O\n0.137417 0.311033 0.427026 O\n0.862583 0.688967 0.572974 O\n0.211604 0.437424 0.197549 O\n0.788396 0.562576 0.802451 O\n0.221381 0.702416 0.451067 O\n0.778619 0.297584 0.548933 O\n0.323377 0.032168 0.417869 O\n0.676623 0.967832 0.582131 O\n0.525818 0.224171 0.723605 O\n0.474182 0.775829 0.276395 O\n0.554820 0.125029 0.221130 O\n0.445180 0.874971 0.778870 O\n0.645493 0.744542 0.001956 O\n0.354507 0.255458 0.998044 O\n0.738100 0.476018 0.264302 O\n0.261900 0.523982 0.735698 O\n0.757237 0.214036 0.024664 O\n0.242763 0.785964 0.975336 O\n",
"nsites": 37,
"nelements": 3,
"elements": [
"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-O",
"density": 4.281871505016906,
"density_atomic": 0.07792058856022749,
"volume": 474.84240922283885,
"volume_molar": 7.728561695020156,
"formula_full": "Fe7 As6 O24",
"formula_reduced": "Fe7(AsO4)6",
"formula_anonymous": "A6B7C24",
"energy": -268.91729876,
"energy_per_atom": -7.268035101621622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.63729876,
"band_gap": 1.5249,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.018000Z",
"spacegroup": 2
},
{
"id": "mp-1194707",
"created_at": "2022-09-04T14:41:52.744636Z",
"structure_string": "H36 Rh2 C8 N14 O16\n1.0\n6.548732 0.000000 0.000000\n0.000000 6.569301 0.000000\n0.000000 0.823301 19.377495\nH Rh C N O\n36 2 8 14 16\ndirect\n0.164237 0.713842 0.983797 H\n0.164237 0.286158 0.516203 H\n0.835763 0.286158 0.016203 H\n0.835763 0.713842 0.483797 H\n0.293094 0.802657 0.050388 H\n0.293094 0.197343 0.449612 H\n0.706906 0.197343 0.949612 H\n0.706906 0.802657 0.550388 H\n0.152407 0.590149 0.059061 H\n0.152407 0.409851 0.440939 H\n0.847593 0.409851 0.940939 H\n0.847593 0.590149 0.559061 H\n0.042614 0.086265 0.643782 H\n0.042614 0.913735 0.856218 H\n0.957386 0.913735 0.356218 H\n0.957386 0.086265 0.143782 H\n0.240192 0.922941 0.679262 H\n0.240192 0.077059 0.820738 H\n0.759808 0.077059 0.320738 H\n0.759808 0.922941 0.179262 H\n0.232344 0.187648 0.699616 H\n0.232344 0.812352 0.800384 H\n0.767656 0.812352 0.300384 H\n0.767656 0.187648 0.199616 H\n0.778334 0.783507 0.778148 H\n0.778334 0.216493 0.721852 H\n0.221666 0.216493 0.221852 H\n0.221666 0.783507 0.278148 H\n0.974428 0.694164 0.721505 H\n0.974428 0.305836 0.778495 H\n0.025572 0.305836 0.278495 H\n0.025572 0.694164 0.221505 H\n0.781345 0.865444 0.688656 H\n0.781345 0.134556 0.811344 H\n0.218655 0.134556 0.311344 H\n0.218655 0.865444 0.188656 H\n0.500000 0.500000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n0.141098 0.053298 0.688563 C\n0.141098 0.946702 0.811437 C\n0.858902 0.946702 0.311437 C\n0.858902 0.053298 0.188563 C\n0.875650 0.822312 0.733570 C\n0.875650 0.177688 0.766430 C\n0.124350 0.177688 0.266430 C\n0.124350 0.822312 0.233570 C\n0.370569 0.447211 0.904512 N\n0.370569 0.552789 0.595488 N\n0.629431 0.552789 0.095488 N\n0.629431 0.447211 0.404512 N\n0.630938 0.759803 0.954272 N\n0.630938 0.240197 0.545728 N\n0.369062 0.240197 0.045728 N\n0.369062 0.759803 0.454272 N\n0.247535 0.673326 0.026843 N\n0.247535 0.326674 0.473157 N\n0.752465 0.326674 0.973157 N\n0.752465 0.673326 0.526843 N\n0.008445 0.000000 0.750000 N\n0.991555 0.000000 0.250000 N\n0.181460 0.462822 0.895911 O\n0.181460 0.537178 0.604089 O\n0.818540 0.537178 0.104089 O\n0.818540 0.462822 0.395911 O\n0.484439 0.404424 0.855346 O\n0.484439 0.595576 0.644654 O\n0.515561 0.595576 0.144654 O\n0.515561 0.404424 0.355346 O\n0.518407 0.894147 0.926355 O\n0.518407 0.105853 0.573645 O\n0.481593 0.105853 0.073645 O\n0.481593 0.894147 0.426355 O\n0.820800 0.780759 0.953563 O\n0.820800 0.219241 0.546437 O\n0.179200 0.219241 0.046437 O\n0.179200 0.780759 0.453563 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"H",
"Rh",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Rh",
"density": 1.5741594978321611,
"density_atomic": 0.09116740217217417,
"volume": 833.631300105165,
"volume_molar": 6.605585567335667,
"formula_full": "H36 Rh2 C8 N14 O16",
"formula_reduced": "H18RhC4N7O8",
"formula_anonymous": "AB4C7D8E18",
"energy": -447.58420341,
"energy_per_atom": -5.889265834342105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -431.53820341,
"band_gap": 2.6579,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025292,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.868000Z",
"spacegroup": 13
},
{
"id": "mp-567401",
"created_at": "2022-09-04T14:41:36.723404Z",
"structure_string": "Tb8 Zn10 Ge12\n1.0\n2.133489 -9.260162 0.000000\n2.133489 9.260162 0.000000\n0.000000 0.000000 15.846717\nTb Zn Ge\n8 10 12\ndirect\n0.320420 0.679580 0.508052 Tb\n0.532934 0.467066 0.821229 Tb\n0.672303 0.327697 0.366611 Tb\n0.679580 0.320420 0.008052 Tb\n0.467066 0.532934 0.321229 Tb\n0.466703 0.533297 0.050738 Tb\n0.533297 0.466703 0.550738 Tb\n0.327697 0.672303 0.866611 Tb\n0.074800 0.925200 0.104527 Zn\n0.790136 0.209864 0.678029 Zn\n0.353087 0.646913 0.182699 Zn\n0.646913 0.353087 0.682699 Zn\n0.068626 0.931374 0.268286 Zn\n0.209864 0.790136 0.178029 Zn\n0.931374 0.068626 0.768286 Zn\n0.844378 0.155622 0.323686 Zn\n0.155622 0.844378 0.823686 Zn\n0.925200 0.074800 0.604527 Zn\n0.067937 0.932063 0.949947 Ge\n0.724256 0.275744 0.821838 Ge\n0.069920 0.930080 0.426181 Ge\n0.615612 0.384388 0.186249 Ge\n0.059124 0.940876 0.686378 Ge\n0.940876 0.059124 0.186378 Ge\n0.384388 0.615612 0.686249 Ge\n0.711588 0.288412 0.544450 Ge\n0.288412 0.711588 0.044450 Ge\n0.930080 0.069920 0.926181 Ge\n0.275744 0.724256 0.321838 Ge\n0.932063 0.067937 0.449947 Ge\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Tb",
"Zn",
"Ge"
],
"chemical_system": "Ge-Tb-Zn",
"density": 7.41805593408793,
"density_atomic": 0.047911852656441545,
"volume": 626.1498634819881,
"volume_molar": 12.569208715811053,
"formula_full": "Tb8 Zn10 Ge12",
"formula_reduced": "Tb4Zn5Ge6",
"formula_anonymous": "A4B5C6",
"energy": -119.54134256,
"energy_per_atom": -3.984711418666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.54134256,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038362,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.633000Z",
"spacegroup": 36
},
{
"id": "mp-1200310",
"created_at": "2022-09-04T14:41:35.482063Z",
"structure_string": "Hg4 S8 N8 O24\n1.0\n6.924054 0.000000 0.000000\n0.000000 10.154686 0.000000\n0.000000 0.000000 15.084803\nHg S N O\n4 8 8 24\ndirect\n0.020966 0.723503 0.868490 Hg\n0.479034 0.276497 0.368490 Hg\n0.520966 0.776497 0.131510 Hg\n0.979034 0.223503 0.631510 Hg\n0.994092 0.846698 0.686802 S\n0.505908 0.153302 0.186802 S\n0.494092 0.653302 0.313198 S\n0.005908 0.346698 0.813198 S\n0.034804 0.641048 0.062194 S\n0.465196 0.358952 0.562194 S\n0.534804 0.858952 0.937806 S\n0.965196 0.141048 0.437806 S\n0.547433 0.391377 0.968116 N\n0.952567 0.608623 0.468116 N\n0.047433 0.108623 0.031884 N\n0.452567 0.891377 0.531884 N\n0.963099 0.926088 0.271743 N\n0.536901 0.073912 0.771743 N\n0.463099 0.573912 0.728257 N\n0.036901 0.426088 0.228257 N\n0.849049 0.577774 0.059471 O\n0.650951 0.422226 0.559471 O\n0.349049 0.922226 0.940529 O\n0.150951 0.077774 0.440529 O\n0.114116 0.747463 0.646950 O\n0.385884 0.252537 0.146950 O\n0.614116 0.752537 0.353050 O\n0.885884 0.247463 0.853050 O\n0.207967 0.566890 0.044591 O\n0.292033 0.433110 0.544591 O\n0.707967 0.933110 0.955409 O\n0.792033 0.066890 0.455409 O\n0.049738 0.774977 0.093435 O\n0.450262 0.225023 0.593435 O\n0.549738 0.725023 0.906565 O\n0.950262 0.274977 0.406565 O\n0.787061 0.835296 0.684831 O\n0.712939 0.164704 0.184831 O\n0.287061 0.664704 0.315169 O\n0.212939 0.335296 0.815169 O\n0.081316 0.966928 0.719026 O\n0.418684 0.033072 0.219026 O\n0.581316 0.533072 0.280974 O\n0.918684 0.466928 0.780974 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Hg",
"S",
"N",
"O"
],
"chemical_system": "Hg-N-O-S",
"density": 2.43439101111913,
"density_atomic": 0.04148452182671571,
"volume": 1060.6365473800481,
"volume_molar": 14.516596780734227,
"formula_full": "Hg4 S8 N8 O24",
"formula_reduced": "HgS2(NO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -226.40992411,
"energy_per_atom": -5.145680093409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.92192411,
"band_gap": 2.068,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9995703,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.676000Z",
"spacegroup": 19
},
{
"id": "mp-651008",
"created_at": "2022-09-04T14:41:48.984894Z",
"structure_string": "Yb4 Co4 B20 O40\n1.0\n7.475411 0.000000 0.000000\n0.000000 8.719454 0.000000\n0.000000 8.127494 9.434822\nYb Co B O\n4 4 20 40\ndirect\n0.683783 0.045908 0.265489 Yb\n0.183783 0.954092 0.234511 Yb\n0.816217 0.045908 0.765489 Yb\n0.316217 0.954092 0.734511 Yb\n0.905242 0.541761 0.365908 Co\n0.594758 0.541761 0.865908 Co\n0.405242 0.458239 0.134092 Co\n0.094758 0.458239 0.634092 Co\n0.187247 0.518985 0.911562 B\n0.099504 0.158157 0.507950 B\n0.964555 0.274452 0.945516 B\n0.464555 0.725548 0.554484 B\n0.428140 0.341835 0.745422 B\n0.821740 0.915294 0.102698 B\n0.678260 0.915294 0.602698 B\n0.571860 0.658165 0.254578 B\n0.599504 0.841843 0.992050 B\n0.035445 0.725548 0.054484 B\n0.900496 0.841843 0.492050 B\n0.812753 0.481015 0.088438 B\n0.312753 0.518985 0.411562 B\n0.071860 0.341835 0.245422 B\n0.178260 0.084706 0.897302 B\n0.535445 0.274452 0.445516 B\n0.928140 0.658165 0.754578 B\n0.321740 0.084706 0.397302 B\n0.687247 0.481015 0.588438 B\n0.400496 0.158157 0.007950 B\n0.842977 0.454686 0.862670 O\n0.225100 0.031228 0.517369 O\n0.790998 0.797766 0.732699 O\n0.392011 0.908357 0.423220 O\n0.120765 0.328348 0.989511 O\n0.528698 0.756983 0.654353 O\n0.146626 0.560420 0.439176 O\n0.966402 0.678239 0.627866 O\n0.033598 0.321761 0.372134 O\n0.607989 0.091643 0.576780 O\n0.403779 0.684642 0.299876 O\n0.596221 0.315358 0.700124 O\n0.342977 0.545314 0.637330 O\n0.533598 0.678239 0.127866 O\n0.274900 0.031228 0.017369 O\n0.853374 0.439580 0.560824 O\n0.774900 0.968772 0.482631 O\n0.646626 0.439580 0.060824 O\n0.620765 0.671652 0.510489 O\n0.971302 0.756983 0.154353 O\n0.950322 0.876907 0.375865 O\n0.903779 0.315358 0.200124 O\n0.549678 0.876907 0.875865 O\n0.450322 0.123093 0.124135 O\n0.466402 0.321761 0.872134 O\n0.709002 0.797766 0.232699 O\n0.290998 0.202234 0.767301 O\n0.096221 0.684642 0.799876 O\n0.209002 0.202234 0.267301 O\n0.379235 0.328348 0.489511 O\n0.353374 0.560420 0.939176 O\n0.049678 0.123093 0.624135 O\n0.657023 0.454686 0.362670 O\n0.879235 0.671652 0.010489 O\n0.107989 0.908357 0.923220 O\n0.725100 0.968772 0.982631 O\n0.892011 0.091643 0.076780 O\n0.471302 0.243017 0.345647 O\n0.157023 0.545314 0.137330 O\n0.028698 0.243017 0.845647 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Yb",
"Co",
"B",
"O"
],
"chemical_system": "B-Co-O-Yb",
"density": 4.817342030478017,
"density_atomic": 0.11057344370781397,
"volume": 614.975872323262,
"volume_molar": 5.446281275197753,
"formula_full": "Yb4 Co4 B20 O40",
"formula_reduced": "YbCo(BO2)5",
"formula_anonymous": "ABC5D10",
"energy": -550.4421724900001,
"energy_per_atom": -8.094737830735296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.41017249,
"band_gap": 0.5429000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999326,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.338000Z",
"spacegroup": 14
},
{
"id": "mp-12689",
"created_at": "2022-09-04T14:41:48.985771Z",
"structure_string": "Er4 In2 Pd4\n1.0\n7.705087 0.000000 0.000000\n0.000000 7.705087 0.000000\n0.000000 0.000000 3.680094\nEr In Pd\n4 2 4\ndirect\n0.327055 0.827055 0.500000 Er\n0.827055 0.672945 0.500000 Er\n0.172945 0.327055 0.500000 Er\n0.672945 0.172945 0.500000 Er\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.371902 0.128098 0.000000 Pd\n0.871902 0.371902 0.000000 Pd\n0.128098 0.628098 0.000000 Pd\n0.628098 0.871902 0.000000 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Er",
"In",
"Pd"
],
"chemical_system": "Er-In-Pd",
"density": 10.065573481563142,
"density_atomic": 0.045770535595554815,
"volume": 218.4811663198276,
"volume_molar": 13.157243369869729,
"formula_full": "Er4 In2 Pd4",
"formula_reduced": "Er2InPd2",
"formula_anonymous": "AB2C2",
"energy": -53.3257386,
"energy_per_atom": -5.33257386,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.3257386,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012991,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.276000Z",
"spacegroup": 127
},
{
"id": "mp-1193644",
"created_at": "2022-09-04T14:41:52.653388Z",
"structure_string": "Lu6 Fe23\n1.0\n-5.941426 -5.941426 0.000000\n-5.941426 0.000000 -5.941426\n0.000000 -5.941426 -5.941426\nLu Fe\n6 23\ndirect\n0.707502 0.292498 0.292498 Lu\n0.707502 0.292498 0.707502 Lu\n0.707502 0.707502 0.292498 Lu\n0.292498 0.707502 0.707502 Lu\n0.292498 0.707502 0.292498 Lu\n0.292498 0.292498 0.707502 Lu\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.637125 0.120958 0.120958 Fe\n0.120958 0.637125 0.120958 Fe\n0.120958 0.120958 0.637125 Fe\n0.120958 0.120958 0.120958 Fe\n0.362875 0.879042 0.879042 Fe\n0.879042 0.362875 0.879042 Fe\n0.879042 0.879042 0.362875 Fe\n0.879042 0.879042 0.879042 Fe\n0.023467 0.325511 0.325511 Fe\n0.325511 0.023467 0.325511 Fe\n0.325511 0.325511 0.023467 Fe\n0.325511 0.325511 0.325511 Fe\n0.976533 0.674489 0.674489 Fe\n0.674489 0.976533 0.674489 Fe\n0.674489 0.674489 0.976533 Fe\n0.674489 0.674489 0.674489 Fe\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Lu",
"Fe"
],
"chemical_system": "Fe-Lu",
"density": 9.24042557419769,
"density_atomic": 0.06913467491823798,
"volume": 419.4711269604841,
"volume_molar": 8.710738521765057,
"formula_full": "Lu6 Fe23",
"formula_reduced": "Lu6Fe23",
"formula_anonymous": "A6B23",
"energy": -224.96149016,
"energy_per_atom": -7.757292764137931,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.96149016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.6538614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.223000Z",
"spacegroup": 225
},
{
"id": "mp-8146",
"created_at": "2022-09-04T14:41:48.448937Z",
"structure_string": "Sr1 Pu1 O4\n1.0\n6.263108 -1.975541 0.000000\n6.263108 1.975541 0.000000\n5.639973 0.000000 3.364519\nSr Pu O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Pu\n0.640328 0.640328 0.640328 O\n0.359672 0.359672 0.359672 O\n0.106437 0.106437 0.106437 O\n0.893563 0.893563 0.893563 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sr",
"Pu",
"O"
],
"chemical_system": "O-Pu-Sr",
"density": 7.890340997728679,
"density_atomic": 0.07206465660143793,
"volume": 83.25856644518139,
"volume_molar": 8.356580110144918,
"formula_full": "Sr1 Pu1 O4",
"formula_reduced": "SrPuO4",
"formula_anonymous": "ABC4",
"energy": -55.05746527999999,
"energy_per_atom": -9.176244213333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.30946528,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0016519,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.773000Z",
"spacegroup": 166
},
{
"id": "mp-1193147",
"created_at": "2022-09-04T14:41:36.732359Z",
"structure_string": "Li4 Ru8 O16\n1.0\n2.772473 0.000000 0.000000\n0.000000 9.368987 0.000000\n0.000000 0.000000 11.095146\nLi Ru O\n4 8 16\ndirect\n0.250000 0.755465 0.367339 Li\n0.250000 0.255465 0.132661 Li\n0.750000 0.244535 0.632661 Li\n0.750000 0.744535 0.867339 Li\n0.250000 0.409196 0.895742 Ru\n0.250000 0.909196 0.604258 Ru\n0.750000 0.590804 0.104258 Ru\n0.750000 0.090804 0.395742 Ru\n0.250000 0.443351 0.379847 Ru\n0.250000 0.943351 0.120153 Ru\n0.750000 0.556649 0.620153 Ru\n0.750000 0.056649 0.879847 Ru\n0.250000 0.536407 0.222472 O\n0.250000 0.036407 0.277528 O\n0.750000 0.463593 0.777528 O\n0.750000 0.963593 0.722472 O\n0.250000 0.405335 0.562120 O\n0.250000 0.905335 0.937880 O\n0.750000 0.594665 0.437880 O\n0.750000 0.094665 0.062120 O\n0.250000 0.204449 0.831885 O\n0.250000 0.704449 0.668115 O\n0.750000 0.795551 0.168115 O\n0.750000 0.295551 0.331885 O\n0.250000 0.614887 0.964622 O\n0.250000 0.114887 0.535378 O\n0.750000 0.385113 0.035378 O\n0.750000 0.885113 0.464622 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Ru",
"O"
],
"chemical_system": "Li-O-Ru",
"density": 6.2936671845709435,
"density_atomic": 0.09715497584440493,
"volume": 288.1993408638421,
"volume_molar": 6.198489277218847,
"formula_full": "Li4 Ru8 O16",
"formula_reduced": "Li(RuO2)2",
"formula_anonymous": "AB2C4",
"energy": -203.32850114,
"energy_per_atom": -7.261732183571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.33650114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029262,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.981000Z",
"spacegroup": 62
},
{
"id": "mp-651075",
"created_at": "2022-09-04T14:41:48.991960Z",
"structure_string": "Nb16 Ni32 O72\n1.0\n0.000000 8.872379 14.487275\n5.106202 0.000000 14.487275\n5.106202 8.872379 0.000000\nNb Ni O\n16 32 72\ndirect\n0.934651 0.710112 0.340058 Nb\n0.495916 0.149670 0.809239 Nb\n0.840133 0.515010 0.935722 Nb\n0.101458 0.752762 0.202528 Nb\n0.734990 0.409867 0.540865 Nb\n0.340058 0.015179 0.934651 Nb\n0.234821 0.909942 0.539888 Nb\n0.100330 0.754084 0.704825 Nb\n0.935722 0.709135 0.840133 Nb\n0.202528 0.943252 0.101458 Nb\n0.809239 0.545175 0.495916 Nb\n0.306748 0.047472 0.497238 Nb\n0.539888 0.315349 0.234821 Nb\n0.540865 0.314278 0.734990 Nb\n0.704825 0.440761 0.100330 Nb\n0.497238 0.148542 0.306748 Nb\n0.303230 0.699026 0.816047 Ni\n0.407048 0.779192 0.714126 Ni\n0.816047 0.181697 0.303230 Ni\n0.322986 0.364591 0.634589 Ni\n0.068303 0.433953 0.550974 Ni\n0.973930 0.026070 0.973930 Ni\n0.223930 0.276070 0.223930 Ni\n0.470808 0.842952 0.150366 Ni\n0.478565 0.521435 0.478565 Ni\n0.220422 0.282917 0.734243 Ni\n0.634589 0.677834 0.322986 Ni\n0.971402 0.343053 0.150599 Ni\n0.306473 0.693527 0.306473 Ni\n0.715054 0.099401 0.906947 Ni\n0.728565 0.771435 0.728565 Ni\n0.714126 0.099634 0.407048 Ni\n0.150599 0.534946 0.971402 Ni\n0.886699 0.927493 0.070488 Ni\n0.322507 0.363301 0.134680 Ni\n0.572166 0.615411 0.885409 Ni\n0.813526 0.186474 0.813526 Ni\n0.734243 0.762417 0.220422 Ni\n0.063526 0.436474 0.063526 Ni\n0.487583 0.515757 0.967083 Ni\n0.550974 0.946770 0.068303 Ni\n0.906947 0.278598 0.715054 Ni\n0.885409 0.927014 0.572166 Ni\n0.070488 0.115320 0.886699 Ni\n0.967083 0.029578 0.487583 Ni\n0.150366 0.535874 0.470808 Ni\n0.556473 0.943527 0.556473 Ni\n0.134680 0.179512 0.322507 Ni\n0.680268 0.722682 0.108281 O\n0.176247 0.896584 0.439228 O\n0.855997 0.226205 0.094069 O\n0.168370 0.583472 0.770930 O\n0.094069 0.823729 0.855997 O\n0.189993 0.238449 0.600284 O\n0.124994 0.125443 0.018038 O\n0.418586 0.829569 0.368678 O\n0.011551 0.060007 0.278726 O\n0.520681 0.890745 0.430932 O\n0.920716 0.330170 0.868592 O\n0.666528 0.081630 0.772773 O\n0.600284 0.971274 0.189993 O\n0.761230 0.141719 0.527318 O\n0.276898 0.646295 0.510804 O\n0.180021 0.226300 0.105821 O\n0.757059 0.816372 0.864060 O\n0.426271 0.155931 0.023795 O\n0.188286 0.907461 0.931644 O\n0.943883 0.639871 0.016122 O\n0.342539 0.061714 0.277391 O\n0.518266 0.232684 0.625558 O\n0.693682 0.402098 0.928228 O\n0.023795 0.394003 0.426271 O\n0.610129 0.306117 0.849875 O\n0.919830 0.329284 0.369478 O\n0.772773 0.479070 0.666528 O\n0.108281 0.488770 0.680268 O\n0.268513 0.980722 0.667464 O\n0.683998 0.739196 0.603705 O\n0.864060 0.562509 0.757059 O\n0.868592 0.880522 0.920716 O\n0.023700 0.069979 0.762142 O\n0.762060 0.810772 0.353416 O\n0.608433 0.306410 0.350595 O\n0.369478 0.381408 0.919830 O\n0.770930 0.477227 0.168370 O\n0.515439 0.899405 0.943590 O\n0.166698 0.582536 0.269278 O\n0.762142 0.144179 0.023700 O\n0.430932 0.157641 0.520681 O\n0.625558 0.623492 0.518266 O\n0.667464 0.083302 0.268513 O\n0.018038 0.731525 0.124994 O\n0.603705 0.973102 0.683998 O\n0.277391 0.318356 0.342539 O\n0.931644 0.972609 0.188286 O\n0.518475 0.231962 0.124557 O\n0.928228 0.975992 0.693682 O\n0.016122 0.400125 0.943883 O\n0.105821 0.487858 0.180021 O\n0.353416 0.073753 0.762060 O\n0.866833 0.881322 0.420431 O\n0.274008 0.321772 0.847902 O\n0.847902 0.556318 0.274008 O\n0.368678 0.383167 0.418586 O\n0.849875 0.233878 0.610129 O\n0.687491 0.385940 0.433628 O\n0.359255 0.729319 0.092359 O\n0.626508 0.624442 0.017316 O\n0.433628 0.492941 0.687491 O\n0.124557 0.125006 0.518475 O\n0.943590 0.641567 0.515439 O\n0.017316 0.731734 0.626508 O\n0.269278 0.981487 0.166698 O\n0.527318 0.569732 0.761230 O\n0.439228 0.487940 0.176247 O\n0.420431 0.831414 0.866833 O\n0.350595 0.734561 0.608433 O\n0.092359 0.819068 0.359255 O\n0.510804 0.566002 0.276898 O\n0.278726 0.649716 0.011551 O\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Nb",
"Ni",
"O"
],
"chemical_system": "Nb-Ni-O",
"density": 5.713609250537252,
"density_atomic": 0.09141689572633876,
"volume": 1312.6676315855905,
"volume_molar": 6.587557707086874,
"formula_full": "Nb16 Ni32 O72",
"formula_reduced": "Nb2Ni4O9",
"formula_anonymous": "A2B4C9",
"energy": -914.29628597,
"energy_per_atom": -7.619135716416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -783.52028597,
"band_gap": 2.9285,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.0003195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.069000Z",
"spacegroup": 43
},
{
"id": "mp-8540",
"created_at": "2022-09-04T14:41:36.874068Z",
"structure_string": "Nd1 Rh1 C2\n1.0\n2.365411 -3.318571 0.000000\n2.365411 3.318571 0.000000\n0.000000 0.000000 3.718364\nNd Rh C\n1 1 2\ndirect\n0.974955 0.025045 0.000000 Nd\n0.350748 0.649252 0.500000 Rh\n0.518493 0.196195 0.500000 C\n0.803805 0.481507 0.500000 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"Rh",
"C"
],
"chemical_system": "C-Nd-Rh",
"density": 7.713462166326294,
"density_atomic": 0.06852047550969767,
"volume": 58.37671105236102,
"volume_molar": 8.788819276579146,
"formula_full": "Nd1 Rh1 C2",
"formula_reduced": "NdRhC2",
"formula_anonymous": "ABC2",
"energy": -31.6785839,
"energy_per_atom": -7.919645975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.6785839,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.448000Z",
"spacegroup": 38
}
]
}