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=-energy&page=10366",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10364",
"results": [
{
"id": "mp-1196951",
"created_at": "2022-09-04T14:42:57.918405Z",
"structure_string": "Ce4 Te14 Br4 O34\n1.0\n5.506945 0.000000 0.000000\n0.000000 9.935752 0.000000\n0.000000 7.466754 19.219246\nCe Te Br O\n4 14 4 34\ndirect\n0.864640 0.495461 0.908460 Ce\n0.135360 0.504539 0.091540 Ce\n0.864640 0.504539 0.591540 Ce\n0.135360 0.495461 0.408460 Ce\n0.396457 0.214588 0.910555 Te\n0.603543 0.785412 0.089445 Te\n0.396457 0.785412 0.589445 Te\n0.603543 0.214588 0.410555 Te\n0.559796 0.500000 0.750000 Te\n0.440204 0.500000 0.250000 Te\n0.674180 0.236801 0.079672 Te\n0.325820 0.763199 0.920328 Te\n0.674180 0.763199 0.420328 Te\n0.325820 0.236801 0.579672 Te\n0.017904 0.826017 0.743843 Te\n0.982096 0.173983 0.256157 Te\n0.017904 0.173983 0.756157 Te\n0.982096 0.826017 0.243843 Te\n0.833044 0.969854 0.921011 Br\n0.166956 0.030146 0.078989 Br\n0.833044 0.030146 0.578989 Br\n0.166956 0.969854 0.421011 Br\n0.635612 0.343054 0.849810 O\n0.364388 0.656946 0.150190 O\n0.635612 0.656946 0.650190 O\n0.364388 0.343054 0.349810 O\n0.428770 0.362320 0.088879 O\n0.571230 0.637680 0.911121 O\n0.428770 0.637680 0.411121 O\n0.571230 0.362320 0.588879 O\n0.121428 0.712427 0.837086 O\n0.878572 0.287573 0.162914 O\n0.121428 0.287573 0.662914 O\n0.878572 0.712427 0.337086 O\n0.595894 0.276856 0.977374 O\n0.404106 0.723144 0.022626 O\n0.595894 0.723144 0.522626 O\n0.404106 0.276856 0.477374 O\n0.162156 0.360011 0.900499 O\n0.837844 0.639989 0.099501 O\n0.162156 0.639989 0.599501 O\n0.837844 0.360011 0.400499 O\n0.900880 0.386012 0.032371 O\n0.099120 0.613988 0.967629 O\n0.900880 0.613988 0.467629 O\n0.099120 0.386012 0.532371 O\n0.789226 0.598780 0.785975 O\n0.210774 0.401220 0.214025 O\n0.789226 0.401220 0.714025 O\n0.210774 0.598780 0.285975 O\n0.189173 0.000000 0.750000 O\n0.810827 0.000000 0.250000 O\n0.277403 0.775469 0.697932 O\n0.722597 0.224531 0.302068 O\n0.277403 0.224531 0.802068 O\n0.722597 0.775469 0.197932 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ce",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Ce-O-Te",
"density": 5.069539125131938,
"density_atomic": 0.053252524335881346,
"volume": 1051.5933413182333,
"volume_molar": 11.308648435173438,
"formula_full": "Ce4 Te14 Br4 O34",
"formula_reduced": "Ce2Te7Br2O17",
"formula_anonymous": "A2B2C7D17",
"energy": -352.80646461000003,
"energy_per_atom": -6.300115439464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.31246461,
"band_gap": 1.2014,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052417,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.795000Z",
"spacegroup": 13
},
{
"id": "mp-570445",
"created_at": "2022-09-04T14:42:40.506661Z",
"structure_string": "Rb4 Nb12 V4 Cl44\n1.0\n6.895980 0.000000 0.000000\n0.000000 13.652875 0.000000\n0.000000 0.000000 17.246632\nRb Nb V Cl\n4 12 4 44\ndirect\n0.250000 0.506840 0.738705 Rb\n0.750000 0.493160 0.261295 Rb\n0.750000 0.993160 0.238705 Rb\n0.250000 0.006840 0.761295 Rb\n0.750000 0.190491 0.646795 Nb\n0.044098 0.252623 0.012660 Nb\n0.250000 0.309509 0.146795 Nb\n0.544098 0.747377 0.987340 Nb\n0.955902 0.747377 0.987340 Nb\n0.455902 0.752623 0.487340 Nb\n0.750000 0.690491 0.853205 Nb\n0.044098 0.752623 0.487340 Nb\n0.455902 0.252623 0.012660 Nb\n0.250000 0.809509 0.353205 Nb\n0.955902 0.247377 0.512660 Nb\n0.544098 0.247377 0.512660 Nb\n0.750000 0.681388 0.664022 V\n0.250000 0.318612 0.335978 V\n0.750000 0.181388 0.835978 V\n0.250000 0.818612 0.164022 V\n0.002075 0.110607 0.918895 Cl\n0.250000 0.321865 0.584108 Cl\n0.750000 0.158626 0.419454 Cl\n0.250000 0.143073 0.090371 Cl\n0.250000 0.177940 0.427584 Cl\n0.995643 0.089899 0.580959 Cl\n0.250000 0.341374 0.919454 Cl\n0.504357 0.589899 0.919041 Cl\n0.750000 0.356927 0.590371 Cl\n0.510856 0.254138 0.747025 Cl\n0.989144 0.754138 0.752975 Cl\n0.750000 0.322060 0.927584 Cl\n0.002075 0.610607 0.581105 Cl\n0.497925 0.610607 0.581105 Cl\n0.489144 0.245862 0.247025 Cl\n0.250000 0.643073 0.409629 Cl\n0.489144 0.745862 0.252975 Cl\n0.250000 0.841374 0.580546 Cl\n0.750000 0.043025 0.746224 Cl\n0.995643 0.589899 0.919041 Cl\n0.010856 0.745862 0.252975 Cl\n0.250000 0.956975 0.253776 Cl\n0.750000 0.822060 0.572416 Cl\n0.010856 0.245862 0.247025 Cl\n0.497925 0.110607 0.918895 Cl\n0.750000 0.178135 0.084108 Cl\n0.750000 0.678135 0.415892 Cl\n0.004357 0.410101 0.080959 Cl\n0.495643 0.410101 0.080959 Cl\n0.504357 0.089899 0.580959 Cl\n0.989144 0.254138 0.747025 Cl\n0.250000 0.677940 0.072416 Cl\n0.250000 0.821865 0.915892 Cl\n0.502075 0.889393 0.081105 Cl\n0.750000 0.658626 0.080546 Cl\n0.495643 0.910101 0.419041 Cl\n0.510856 0.754138 0.752975 Cl\n0.250000 0.456975 0.246224 Cl\n0.997925 0.389393 0.418895 Cl\n0.750000 0.543025 0.753776 Cl\n0.997925 0.889393 0.081105 Cl\n0.502075 0.389393 0.418895 Cl\n0.004357 0.910101 0.419041 Cl\n0.750000 0.856927 0.909629 Cl\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"V",
"Cl"
],
"chemical_system": "Cl-Nb-Rb-V",
"density": 3.293371193347428,
"density_atomic": 0.03941445901326911,
"volume": 1623.7695912166148,
"volume_molar": 15.279014125178303,
"formula_full": "Rb4 Nb12 V4 Cl44",
"formula_reduced": "RbNb3VCl11",
"formula_anonymous": "ABC3D11",
"energy": -352.80910933,
"energy_per_atom": -5.51264233328125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.79310933,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1674284,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.415000Z",
"spacegroup": 62
},
{
"id": "mp-1661518",
"created_at": "2022-09-04T14:40:37.637524Z",
"structure_string": "Li8 Ni6 Sb10 O32\n1.0\n-3.098746 5.367098 0.000010\n0.014945 0.008655 10.364435\n9.209847 5.317202 0.012389\nLi Ni Sb O\n8 6 10 32\ndirect\n0.499961 0.891541 0.165690 Li\n0.999983 0.901448 0.660375 Li\n0.500085 0.987260 0.502519 Li\n0.000148 0.981590 0.977052 Li\n0.499902 0.505289 0.502892 Li\n0.999952 0.503418 0.994873 Li\n0.000052 0.385177 0.320265 Li\n0.500121 0.388220 0.820162 Li\n0.000232 0.211269 0.824517 Ni\n0.246304 0.717194 0.419798 Ni\n0.753191 0.717004 0.419818 Ni\n0.500133 0.207222 0.330831 Ni\n0.747240 0.724148 0.921429 Ni\n0.252765 0.724092 0.921495 Ni\n0.499949 0.517307 0.180551 Sb\n0.999925 0.522029 0.679470 Sb\n0.999905 0.718550 0.173893 Sb\n0.499915 0.729050 0.672568 Sb\n0.999922 0.971484 0.347049 Sb\n0.500063 0.983190 0.842912 Sb\n0.746586 0.207710 0.078290 Sb\n0.246844 0.213259 0.585095 Sb\n0.253677 0.207724 0.078349 Sb\n0.753410 0.213241 0.585159 Sb\n0.500097 0.306094 0.995977 O\n0.000067 0.310494 0.502556 O\n0.500135 0.099007 0.154404 O\n0.000165 0.104177 0.661519 O\n0.000187 0.309578 0.993380 O\n0.500161 0.315789 0.507480 O\n0.999967 0.811358 0.009628 O\n0.499736 0.813818 0.507087 O\n0.000140 0.094802 0.125408 O\n0.500110 0.094699 0.671610 O\n0.499660 0.602723 0.347364 O\n0.999961 0.611674 0.844117 O\n0.999718 0.610340 0.329042 O\n0.499963 0.627566 0.830447 O\n0.999704 0.842046 0.486720 O\n0.499986 0.856996 0.982084 O\n0.766053 0.610107 0.088157 O\n0.268342 0.616423 0.594565 O\n0.233866 0.610083 0.088177 O\n0.731376 0.616406 0.594494 O\n0.742920 0.307037 0.233167 O\n0.240108 0.316823 0.737897 O\n0.257385 0.307080 0.233227 O\n0.760234 0.316757 0.738007 O\n0.222553 0.836377 0.256422 O\n0.716685 0.859920 0.756372 O\n0.777277 0.836448 0.256373 O\n0.283315 0.859963 0.756404 O\n0.278093 0.099480 0.439722 O\n0.751062 0.091863 0.916658 O\n0.722120 0.099447 0.439785 O\n0.249190 0.091884 0.916705 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Sb",
"O"
],
"chemical_system": "Li-Ni-O-Sb",
"density": 5.19557053265333,
"density_atomic": 0.08198095012409819,
"volume": 683.085520663402,
"volume_molar": 7.345780636701599,
"formula_full": "Li8 Ni6 Sb10 O32",
"formula_reduced": "Li4Ni3Sb5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -352.83500179000004,
"energy_per_atom": -6.3006250319642865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.60500179,
"band_gap": 0.7988,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.001123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.403000Z",
"spacegroup": 6
},
{
"id": "mp-2345",
"created_at": "2022-09-04T14:47:14.386586Z",
"structure_string": "Dy16 O24\n1.0\n-5.337987 5.337987 5.337987\n5.337987 -5.337987 5.337987\n5.337987 5.337987 -5.337987\nDy O\n16 24\ndirect\n0.717538 0.750000 0.467538 Dy\n0.250000 0.032462 0.782462 Dy\n0.467538 0.717538 0.750000 Dy\n0.750000 0.467538 0.717538 Dy\n0.032462 0.782462 0.250000 Dy\n0.782462 0.250000 0.032462 Dy\n0.282462 0.250000 0.532462 Dy\n0.750000 0.967538 0.217538 Dy\n0.532462 0.282462 0.250000 Dy\n0.250000 0.532462 0.282462 Dy\n0.967538 0.217538 0.750000 Dy\n0.217538 0.750000 0.967538 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.000000 Dy\n0.000000 0.500000 0.500000 Dy\n0.500000 0.000000 0.500000 Dy\n0.229435 0.271835 0.760284 O\n0.011552 0.469151 0.739716 O\n0.270565 0.030849 0.042400 O\n0.739716 0.011552 0.469151 O\n0.271835 0.760284 0.229435 O\n0.228165 0.457600 0.488448 O\n0.457600 0.488448 0.228165 O\n0.469151 0.739716 0.011552 O\n0.042400 0.270565 0.030849 O\n0.030849 0.042400 0.270565 O\n0.760284 0.229435 0.271835 O\n0.488448 0.228165 0.457600 O\n0.770565 0.728165 0.239716 O\n0.988448 0.530849 0.260284 O\n0.729435 0.969151 0.957600 O\n0.260284 0.988448 0.530849 O\n0.511552 0.771835 0.542400 O\n0.239716 0.770565 0.728165 O\n0.969151 0.957600 0.729435 O\n0.957600 0.729435 0.969151 O\n0.530849 0.260284 0.988448 O\n0.542400 0.511552 0.771835 O\n0.771835 0.542400 0.511552 O\n0.728165 0.239716 0.770565 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Dy",
"O"
],
"chemical_system": "Dy-O",
"density": 8.14429120519411,
"density_atomic": 0.06574571679576235,
"volume": 608.4046527967614,
"volume_molar": 9.159746145452562,
"formula_full": "Dy16 O24",
"formula_reduced": "Dy2O3",
"formula_anonymous": "A2B3",
"energy": -352.84690376000003,
"energy_per_atom": -8.821172594,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.35890376,
"band_gap": 3.9255,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.28e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.210000Z",
"spacegroup": 206
},
{
"id": "mp-1195868",
"created_at": "2022-09-04T14:45:15.679768Z",
"structure_string": "Li8 Ce8 F40\n1.0\n-7.455060 7.455060 3.332646\n7.455060 -7.455060 3.332646\n7.455060 7.455060 -3.332646\nLi Ce F\n8 8 40\ndirect\n0.965774 0.476458 0.658900 Li\n0.817557 0.306874 0.341100 Li\n0.432443 0.443126 0.158900 Li\n0.284226 0.273542 0.841100 Li\n0.523542 0.182443 0.489316 Li\n0.693126 0.034226 0.510684 Li\n0.556874 0.715774 0.989316 Li\n0.726458 0.567557 0.010684 Li\n0.819459 0.689462 0.742170 Ce\n0.947292 0.077289 0.257830 Ce\n0.302708 0.672711 0.242170 Ce\n0.430541 0.060538 0.757830 Ce\n0.310538 0.052708 0.129997 Ce\n0.922711 0.180541 0.870003 Ce\n0.327289 0.569459 0.629997 Ce\n0.939462 0.697292 0.370003 Ce\n0.556651 0.347571 0.633220 F\n0.714352 0.923431 0.366780 F\n0.535648 0.826569 0.133220 F\n0.693349 0.402429 0.866780 F\n0.652429 0.285648 0.209079 F\n0.076569 0.443349 0.790921 F\n0.173431 0.306651 0.709079 F\n0.597571 0.464352 0.290921 F\n0.862785 0.728351 0.549911 F\n0.178440 0.312874 0.450089 F\n0.071560 0.437126 0.049911 F\n0.387215 0.021649 0.950089 F\n0.271649 0.821560 0.134434 F\n0.687126 0.137215 0.865566 F\n0.562874 0.612785 0.634434 F\n0.978351 0.928440 0.365566 F\n0.597729 0.558061 0.864138 F\n0.693923 0.733590 0.135862 F\n0.556077 0.016410 0.364138 F\n0.652271 0.191939 0.635862 F\n0.441939 0.306077 0.039668 F\n0.266410 0.402271 0.960332 F\n0.983590 0.347729 0.539668 F\n0.808061 0.443923 0.460332 F\n0.025952 0.691450 0.733845 F\n0.957605 0.292107 0.266155 F\n0.292395 0.457893 0.233845 F\n0.224048 0.058550 0.766155 F\n0.308550 0.042395 0.334502 F\n0.707893 0.974048 0.665498 F\n0.542107 0.775952 0.834502 F\n0.941450 0.707605 0.165498 F\n0.945609 0.987062 0.821116 F\n0.165946 0.124493 0.178884 F\n0.084054 0.625507 0.321116 F\n0.304391 0.762938 0.678884 F\n0.012938 0.834054 0.958547 F\n0.875507 0.054391 0.041453 F\n0.374493 0.695609 0.458547 F\n0.237062 0.915946 0.541453 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Ce",
"F"
],
"chemical_system": "Ce-F-Li",
"density": 4.340012135113745,
"density_atomic": 0.07558516491038596,
"volume": 740.8861258210364,
"volume_molar": 7.967358101473843,
"formula_full": "Li8 Ce8 F40",
"formula_reduced": "LiCeF5",
"formula_anonymous": "ABC5",
"energy": -352.85047584,
"energy_per_atom": -6.300901354285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.37047584,
"band_gap": 2.2896,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003317,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.690000Z",
"spacegroup": 88
},
{
"id": "mp-1199311",
"created_at": "2022-09-04T14:42:29.081705Z",
"structure_string": "Mn4 C20 O20\n1.0\n0.000000 -6.534929 0.000000\n-11.546558 -3.267464 0.000000\n-5.222521 -3.267464 -10.862845\nMn C O\n4 20 20\ndirect\n0.380479 0.026609 0.725645 Mn\n0.132733 0.473391 0.774355 Mn\n0.619521 0.973391 0.274355 Mn\n0.867267 0.526609 0.225645 Mn\n0.568605 0.889428 0.705295 C\n0.163328 0.610572 0.794705 C\n0.431395 0.110572 0.294705 C\n0.836672 0.389428 0.205295 C\n0.162663 0.035118 0.649298 C\n0.847079 0.464882 0.850702 C\n0.837337 0.964882 0.350702 C\n0.152921 0.535118 0.149298 C\n0.543000 0.057611 0.807981 C\n0.408593 0.442389 0.692019 C\n0.457000 0.942389 0.192019 C\n0.591407 0.557611 0.307981 C\n0.227078 0.930009 0.876514 C\n0.033602 0.569991 0.623486 C\n0.772922 0.069991 0.123486 C\n0.966398 0.430009 0.376514 C\n0.486604 0.157035 0.580520 C\n0.224159 0.342965 0.919480 C\n0.513396 0.842965 0.419480 C\n0.775841 0.657035 0.080520 C\n0.687172 0.803278 0.692522 O\n0.182972 0.696722 0.807478 O\n0.312828 0.196722 0.307478 O\n0.817028 0.303278 0.192522 O\n0.024340 0.041283 0.603506 O\n0.669130 0.458717 0.896494 O\n0.975660 0.958717 0.396494 O\n0.330870 0.541283 0.103506 O\n0.641457 0.080201 0.858092 O\n0.579750 0.419799 0.641908 O\n0.358543 0.919799 0.141908 O\n0.420250 0.580201 0.358092 O\n0.130000 0.870541 0.969829 O\n0.970370 0.629459 0.530171 O\n0.870000 0.129459 0.030171 O\n0.029630 0.370541 0.469829 O\n0.552934 0.239222 0.491067 O\n0.283223 0.260778 0.008933 O\n0.447066 0.760778 0.508933 O\n0.716777 0.739222 0.991067 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Mn",
"C",
"O"
],
"chemical_system": "C-Mn-O",
"density": 1.580087690580993,
"density_atomic": 0.053680392035447354,
"volume": 819.6661449667694,
"volume_molar": 11.21851113908284,
"formula_full": "Mn4 C20 O20",
"formula_reduced": "Mn(CO)5",
"formula_anonymous": "AB5C5",
"energy": -352.85538759,
"energy_per_atom": -8.019440627045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.44338759,
"band_gap": 1.0121,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0530111,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.742000Z",
"spacegroup": 15
},
{
"id": "mp-25845",
"created_at": "2022-09-04T14:40:42.687194Z",
"structure_string": "Li8 Fe4 P8 O28\n1.0\n3.353752 6.803421 0.071000\n-7.584832 0.078893 0.070973\n0.044742 -0.072729 11.165633\nLi Fe P O\n8 4 8 28\ndirect\n0.284724 0.715272 0.000004 Li\n0.284740 0.715267 0.499997 Li\n0.715269 0.284725 0.500005 Li\n0.715263 0.284740 0.000001 Li\n0.714373 0.285623 0.249996 Li\n0.714368 0.285642 0.750009 Li\n0.285636 0.714369 0.250002 Li\n0.285622 0.714370 0.750002 Li\n0.306044 0.306052 0.621030 Fe\n0.693931 0.693937 0.378965 Fe\n0.306051 0.306040 0.120978 Fe\n0.693955 0.693939 0.878973 Fe\n0.908778 0.686060 0.127703 P\n0.908784 0.686069 0.627702 P\n0.091222 0.313935 0.372297 P\n0.091226 0.313948 0.872300 P\n0.313945 0.091228 0.372297 P\n0.313929 0.091217 0.872299 P\n0.686053 0.908772 0.127703 P\n0.686062 0.908780 0.627704 P\n0.103916 0.103917 0.373963 O\n0.103908 0.103915 0.873967 O\n0.896086 0.896085 0.126037 O\n0.896088 0.896088 0.626039 O\n0.265277 0.876702 0.374262 O\n0.265269 0.876686 0.874268 O\n0.876689 0.265271 0.374261 O\n0.876697 0.265278 0.874271 O\n0.123313 0.734730 0.125748 O\n0.123315 0.734732 0.625724 O\n0.734722 0.123302 0.125718 O\n0.734727 0.123307 0.625754 O\n0.199237 0.421338 0.256808 O\n0.199230 0.421330 0.756805 O\n0.800753 0.578654 0.243190 O\n0.800801 0.578685 0.743205 O\n0.578677 0.800789 0.243205 O\n0.578651 0.800755 0.743189 O\n0.421336 0.199236 0.256805 O\n0.421331 0.199222 0.756807 O\n0.797634 0.575420 0.015210 O\n0.797610 0.575404 0.515228 O\n0.575393 0.797588 0.015230 O\n0.575424 0.797642 0.515212 O\n0.202370 0.424589 0.484785 O\n0.202391 0.424595 0.984781 O\n0.424588 0.202384 0.484782 O\n0.424592 0.202370 0.984782 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.7943165301935062,
"density_atomic": 0.08287148243116581,
"volume": 579.2101045117596,
"volume_molar": 7.266843289550265,
"formula_full": "Li8 Fe4 P8 O28",
"formula_reduced": "Li2FeP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -352.88092348,
"energy_per_atom": -7.351685905833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.62092348,
"band_gap": 3.9059,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.060000Z",
"spacegroup": 12
},
{
"id": "mp-674480",
"created_at": "2022-09-04T14:41:09.432254Z",
"structure_string": "Cr14 Mo1 O24\n1.0\n5.125653 0.000000 0.000000\n2.539865 4.822514 0.000000\n2.547798 0.734206 16.758821\nCr Mo O\n14 1 24\ndirect\n0.700773 0.284068 0.831595 Cr\n0.426571 0.841981 0.790663 Cr\n0.437382 0.036784 0.588202 Cr\n0.187559 0.587860 0.537611 Cr\n0.059754 0.662655 0.713029 Cr\n0.189059 0.786868 0.338129 Cr\n0.810941 0.213132 0.661871 Cr\n0.940246 0.337345 0.286971 Cr\n0.812441 0.412140 0.462389 Cr\n0.910161 0.579901 0.090255 Cr\n0.562618 0.963216 0.411798 Cr\n0.573429 0.158019 0.209337 Cr\n0.299227 0.715932 0.168405 Cr\n0.089839 0.420099 0.909745 Cr\n0.500000 0.500000 0.000000 Mo\n0.708943 0.009251 0.762622 O\n0.234751 0.938771 0.689005 O\n0.104262 0.123286 0.853572 O\n0.386286 0.387644 0.638053 O\n0.262528 0.558326 0.812388 O\n0.463245 0.762107 0.512739 O\n0.778866 0.494952 0.735209 O\n0.986861 0.688100 0.437392 O\n0.862634 0.863369 0.612146 O\n0.137366 0.136631 0.387854 O\n0.013139 0.311900 0.562608 O\n0.221134 0.505048 0.264791 O\n0.536755 0.237893 0.487261 O\n0.737472 0.441674 0.187612 O\n0.613714 0.612356 0.361947 O\n0.895738 0.876714 0.146428 O\n0.765249 0.061229 0.310995 O\n0.911339 0.308902 0.015303 O\n0.291057 0.990749 0.237378 O\n0.506167 0.215995 0.937040 O\n0.351133 0.381365 0.108426 O\n0.648867 0.618635 0.891574 O\n0.493833 0.784005 0.062960 O\n0.088661 0.691098 0.984697 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Cr",
"Mo",
"O"
],
"chemical_system": "Cr-Mo-O",
"density": 4.841762592166302,
"density_atomic": 0.09414525713404542,
"volume": 414.2534758226983,
"volume_molar": 6.396648055701401,
"formula_full": "Cr14 Mo1 O24",
"formula_reduced": "Cr14MoO24",
"formula_anonymous": "AB14C24",
"energy": -352.9260967799999,
"energy_per_atom": -9.049387096923075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.25009678,
"band_gap": 0.4715999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.9993067,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.469000Z",
"spacegroup": 2
},
{
"id": "mp-1216129",
"created_at": "2022-09-04T14:46:21.460744Z",
"structure_string": "Y4 Mn6 Sb6 O28\n1.0\n-0.091944 -5.106001 -5.049697\n10.403612 -5.200500 5.328099\n-5.108831 -0.092162 5.049967\nY Mn Sb O\n4 6 6 28\ndirect\n0.499891 0.000028 0.500172 Y\n0.000006 0.499995 0.499916 Y\n0.999942 0.000002 0.000070 Y\n0.500046 0.499961 0.999907 Y\n0.500173 0.000217 0.000737 Mn\n0.000144 0.499747 0.999514 Mn\n0.749939 0.250034 0.999905 Mn\n0.750010 0.750057 0.499938 Mn\n0.250040 0.250032 0.499940 Mn\n0.250243 0.750044 0.000353 Mn\n0.000012 0.999956 0.500033 Sb\n0.499972 0.500053 0.499970 Sb\n0.249999 0.249981 0.999963 Sb\n0.749980 0.749982 0.999937 Sb\n0.750010 0.249993 0.499971 Sb\n0.249964 0.749999 0.499995 Sb\n0.317866 0.935661 0.117170 O\n0.817821 0.435639 0.117145 O\n0.682181 0.064358 0.882853 O\n0.182147 0.564339 0.882852 O\n0.165047 0.073709 0.407840 O\n0.665111 0.573682 0.407762 O\n0.834894 0.926355 0.592267 O\n0.334956 0.426303 0.592164 O\n0.454896 0.783328 0.828265 O\n0.954811 0.283684 0.828696 O\n0.545165 0.216259 0.171238 O\n0.045085 0.716668 0.171712 O\n0.365050 0.293879 0.826791 O\n0.865145 0.793891 0.826801 O\n0.968063 0.294140 0.429658 O\n0.467557 0.794012 0.429204 O\n0.634846 0.706126 0.173114 O\n0.134953 0.206119 0.173180 O\n0.032381 0.705982 0.570748 O\n0.531945 0.205864 0.570323 O\n0.756878 0.087118 0.418891 O\n0.256800 0.587101 0.418770 O\n0.168841 0.087073 0.829990 O\n0.668895 0.587047 0.829979 O\n0.243077 0.912873 0.581218 O\n0.743055 0.412853 0.581075 O\n0.831031 0.912936 0.169986 O\n0.331135 0.412917 0.169990 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Y",
"Mn",
"Sb",
"O"
],
"chemical_system": "Mn-O-Sb-Y",
"density": 5.641255673856039,
"density_atomic": 0.08020127089873329,
"volume": 548.6197351605178,
"volume_molar": 7.508784701933091,
"formula_full": "Y4 Mn6 Sb6 O28",
"formula_reduced": "Y2Mn3Sb3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -352.92945459,
"energy_per_atom": -8.021123967954544,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.68545459,
"band_gap": 1.1622000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0373794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.213000Z",
"spacegroup": 12
},
{
"id": "mp-1327938",
"created_at": "2022-09-04T14:43:57.912369Z",
"structure_string": "Ca8 Bi16 O32\n1.0\n3.510377 6.086074 0.000000\n-3.510377 6.086074 0.000000\n0.000000 4.096420 22.952003\nCa Bi O\n8 16 32\ndirect\n0.654014 0.654014 0.030370 Ca\n0.124351 0.124351 0.125120 Ca\n0.903411 0.903411 0.281145 Ca\n0.374140 0.374140 0.375773 Ca\n0.624999 0.624999 0.624867 Ca\n0.500047 0.500047 0.500072 Ca\n0.875180 0.875180 0.874223 Ca\n0.750518 0.750518 0.748854 Ca\n0.630299 0.123728 0.125302 Bi\n0.250056 0.250056 0.253470 Bi\n0.123728 0.630299 0.125302 Bi\n0.153066 0.153066 0.532786 Bi\n0.873391 0.374571 0.376139 Bi\n0.597187 0.597187 0.219217 Bi\n0.403559 0.403559 0.781769 Bi\n0.374571 0.873391 0.376139 Bi\n0.124766 0.625116 0.624687 Bi\n0.846911 0.846911 0.467659 Bi\n0.625116 0.124766 0.624687 Bi\n0.873963 0.381343 0.873843 Bi\n0.381343 0.873963 0.873843 Bi\n0.096649 0.096649 0.717619 Bi\n0.000751 0.000751 0.001903 Bi\n0.346750 0.346750 0.969406 Bi\n0.285494 0.824272 0.064542 O\n0.938650 0.938650 0.180462 O\n0.824272 0.285494 0.064542 O\n0.821757 0.821757 0.064472 O\n0.434169 0.434169 0.186354 O\n0.534547 0.076157 0.314966 O\n0.427162 0.955090 0.184719 O\n0.189732 0.189732 0.433420 O\n0.076157 0.534547 0.314966 O\n0.308532 0.308532 0.067790 O\n0.071389 0.071389 0.314341 O\n0.955090 0.427162 0.184719 O\n0.787229 0.323207 0.564714 O\n0.678786 0.678786 0.436549 O\n0.676925 0.210769 0.435567 O\n0.440360 0.440360 0.682284 O\n0.323207 0.787229 0.564714 O\n0.559375 0.559375 0.319643 O\n0.322788 0.322788 0.563731 O\n0.210769 0.676925 0.435567 O\n0.927696 0.927696 0.686218 O\n0.038461 0.571798 0.814143 O\n0.926399 0.462649 0.685202 O\n0.689592 0.689592 0.929351 O\n0.571798 0.038461 0.814143 O\n0.809693 0.809693 0.567929 O\n0.573189 0.573189 0.813776 O\n0.462649 0.926399 0.685202 O\n0.182740 0.182740 0.936089 O\n0.176051 0.707686 0.934546 O\n0.058834 0.058834 0.816593 O\n0.707686 0.176051 0.934546 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 7.071284227098769,
"density_atomic": 0.057101359769148194,
"volume": 980.712197159563,
"volume_molar": 10.54640517204243,
"formula_full": "Ca8 Bi16 O32",
"formula_reduced": "Ca(BiO2)2",
"formula_anonymous": "AB2C4",
"energy": -352.94255537,
"energy_per_atom": -6.302545631607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.95855537,
"band_gap": 1.7245,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0672528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.275000Z",
"spacegroup": 8
},
{
"id": "mp-1101561",
"created_at": "2022-09-04T14:42:48.302259Z",
"structure_string": "Cr4 P10 O30\n1.0\n12.938701 0.000000 -0.894480\n0.000000 8.357796 0.000000\n-0.021836 0.000000 5.304147\nCr P O\n4 10 30\ndirect\n0.963933 0.295705 0.889078 Cr\n0.537245 0.296014 0.610266 Cr\n0.463933 0.704294 0.389079 Cr\n0.037245 0.703986 0.110266 Cr\n0.602601 0.825427 0.937437 P\n0.643868 0.501088 0.128708 P\n0.750881 0.071540 0.749843 P\n0.857014 0.499372 0.370294 P\n0.102600 0.174572 0.437438 P\n0.143868 0.498911 0.628707 P\n0.250881 0.928461 0.249842 P\n0.357014 0.500629 0.870295 P\n0.398796 0.174726 0.061151 P\n0.898796 0.825273 0.561149 P\n0.674964 0.669918 0.018333 O\n0.963902 0.860209 0.345661 O\n0.948159 0.797992 0.820555 O\n0.926608 0.513167 0.149847 O\n0.037102 0.142318 0.654080 O\n0.052572 0.200652 0.178159 O\n0.074278 0.481085 0.848309 O\n0.174964 0.330082 0.518334 O\n0.109977 0.609858 0.420407 O\n0.170989 0.840873 0.083856 O\n0.193564 0.046248 0.438900 O\n0.250031 0.566546 0.750504 O\n0.331732 0.842120 0.416172 O\n0.306827 0.047938 0.061986 O\n0.326994 0.330614 0.977029 O\n0.390114 0.610367 0.081245 O\n0.426607 0.486832 0.649846 O\n0.463903 0.139791 0.845662 O\n0.448160 0.202008 0.320556 O\n0.826995 0.669386 0.477030 O\n0.537102 0.857683 0.154081 O\n0.574278 0.518916 0.348310 O\n0.890114 0.389633 0.581246 O\n0.609977 0.390142 0.920407 O\n0.670989 0.159127 0.583855 O\n0.693564 0.953752 0.938899 O\n0.750031 0.433454 0.250505 O\n0.831732 0.157880 0.916171 O\n0.806827 0.952062 0.561985 O\n0.552572 0.799348 0.678158 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 2.889192261919147,
"density_atomic": 0.07673231481613925,
"volume": 573.4220335386702,
"volume_molar": 7.8482459110348035,
"formula_full": "Cr4 P10 O30",
"formula_reduced": "Cr2(PO3)5",
"formula_anonymous": "A2B5C15",
"energy": -352.95417802,
"energy_per_atom": -8.021685864090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.34817802,
"band_gap": 0.2490999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0010441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.738000Z",
"spacegroup": 13
},
{
"id": "mp-758619",
"created_at": "2022-09-04T14:39:24.770951Z",
"structure_string": "K8 P8 H8 O24 F8\n1.0\n14.266862 0.000000 0.000000\n0.000000 7.416713 0.000000\n0.000000 0.039525 7.762072\nK P H O F\n8 8 8 24 8\ndirect\n0.174381 0.122942 0.073629 K\n0.641972 0.196193 0.407309 K\n0.402070 0.194608 0.719129 K\n0.906459 0.491422 0.810090 K\n0.406459 0.508578 0.189910 K\n0.902070 0.805392 0.280871 K\n0.141972 0.803807 0.592691 K\n0.674381 0.877058 0.926371 K\n0.416198 0.054208 0.216692 P\n0.159654 0.301977 0.596725 P\n0.896062 0.297046 0.286785 P\n0.644263 0.352962 0.879647 P\n0.144263 0.647038 0.120353 P\n0.396062 0.702954 0.713215 P\n0.659654 0.698023 0.403275 P\n0.916198 0.945792 0.783308 P\n0.850964 0.128494 0.589791 H\n0.756584 0.312235 0.077627 H\n0.997760 0.423930 0.483116 H\n0.220150 0.456991 0.376480 H\n0.720150 0.543009 0.623520 H\n0.497760 0.576070 0.516884 H\n0.256584 0.687765 0.922373 H\n0.350964 0.871506 0.410209 H\n0.851288 0.108631 0.720494 O\n0.371666 0.148702 0.065986 O\n0.453213 0.164431 0.363801 O\n0.839645 0.163507 0.391743 O\n0.202468 0.199665 0.742981 O\n0.602271 0.217232 0.760758 O\n0.691576 0.258254 0.040660 O\n0.848271 0.380814 0.132459 O\n0.069385 0.406702 0.621735 O\n0.236517 0.420293 0.502785 O\n0.943798 0.449691 0.394921 O\n0.206024 0.497137 0.191239 O\n0.706024 0.502863 0.808761 O\n0.443798 0.550309 0.605079 O\n0.736517 0.579707 0.497215 O\n0.569385 0.593298 0.378265 O\n0.348271 0.619186 0.867541 O\n0.191576 0.741746 0.959340 O\n0.102271 0.782768 0.239242 O\n0.702468 0.800335 0.257019 O\n0.339645 0.836493 0.608257 O\n0.953213 0.835569 0.636199 O\n0.871666 0.851298 0.934014 O\n0.351288 0.891369 0.279506 O\n0.004831 0.055815 0.859603 F\n0.134717 0.154265 0.449098 F\n0.983746 0.185755 0.212325 F\n0.558003 0.456789 0.970414 F\n0.058003 0.543211 0.029586 F\n0.483746 0.814245 0.787675 F\n0.634717 0.845735 0.550902 F\n0.504831 0.944185 0.140397 F\n",
"nsites": 56,
"nelements": 5,
"elements": [
"K",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-K-O-P",
"density": 2.2332718112309116,
"density_atomic": 0.06818210826821725,
"volume": 821.329838902974,
"volume_molar": 8.832435536181846,
"formula_full": "K8 P8 H8 O24 F8",
"formula_reduced": "KPHO3F",
"formula_anonymous": "ABCDE3",
"energy": -352.95739284,
"energy_per_atom": -6.3028105864285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.77339284,
"band_gap": 5.1767,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001431,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.990000Z",
"spacegroup": 4
}
]
}