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=11571",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=11569",
"results": [
{
"id": "mp-558933",
"created_at": "2022-09-04T14:41:15.618630Z",
"structure_string": "Na12 Ge24 O54\n1.0\n5.737875 -9.938291 0.000000\n5.737875 9.938291 0.000000\n0.000000 0.000000 9.837912\nNa Ge O\n12 24 54\ndirect\n0.670814 0.663029 0.076694 Na\n0.007786 0.670814 0.923306 Na\n0.007786 0.336971 0.423306 Na\n0.992214 0.663029 0.576694 Na\n0.992214 0.329186 0.076694 Na\n0.336971 0.329186 0.576694 Na\n0.663029 0.670814 0.423306 Na\n0.336971 0.007786 0.076694 Na\n0.663029 0.992214 0.923306 Na\n0.329186 0.336971 0.923306 Na\n0.670814 0.007786 0.576694 Na\n0.329186 0.992214 0.423306 Na\n0.850376 0.344198 0.799255 Ge\n0.000000 0.176394 0.750000 Ge\n0.506178 0.655802 0.700745 Ge\n0.176394 0.176394 0.250000 Ge\n0.344198 0.850376 0.700745 Ge\n0.149624 0.655802 0.200745 Ge\n0.666667 0.333333 0.554153 Ge\n0.176394 0.000000 0.750000 Ge\n0.655802 0.506178 0.799255 Ge\n0.344198 0.493822 0.200745 Ge\n0.823606 0.000000 0.250000 Ge\n0.000000 0.000000 0.500000 Ge\n0.850376 0.506178 0.299255 Ge\n0.333333 0.666667 0.445847 Ge\n0.000000 0.823606 0.250000 Ge\n0.823606 0.823606 0.750000 Ge\n0.655802 0.149624 0.299255 Ge\n0.506178 0.850376 0.200745 Ge\n0.493822 0.149624 0.799255 Ge\n0.333333 0.666667 0.945847 Ge\n0.493822 0.344198 0.299255 Ge\n0.000000 0.000000 0.000000 Ge\n0.666667 0.333333 0.054153 Ge\n0.149624 0.493822 0.700745 Ge\n0.175526 0.583570 0.053759 O\n0.096126 0.941129 0.380168 O\n0.941129 0.845003 0.619832 O\n0.000000 0.504997 0.250000 O\n0.248639 0.737317 0.830548 O\n0.262683 0.511322 0.830548 O\n0.591956 0.416430 0.446241 O\n0.751361 0.262683 0.169452 O\n0.845003 0.941129 0.880168 O\n0.504997 0.504997 0.750000 O\n0.175526 0.591956 0.553759 O\n0.903874 0.845003 0.119832 O\n0.775649 0.674984 0.854420 O\n0.495003 0.495003 0.250000 O\n0.416430 0.824474 0.553759 O\n0.583570 0.175526 0.446241 O\n0.495003 0.000000 0.750000 O\n0.058871 0.154997 0.380168 O\n0.591956 0.175526 0.946241 O\n0.583570 0.408044 0.946241 O\n0.824474 0.408044 0.446241 O\n0.224351 0.899335 0.645580 O\n0.775649 0.100665 0.354420 O\n0.000000 0.495003 0.750000 O\n0.488678 0.737317 0.330548 O\n0.154997 0.096126 0.619832 O\n0.674984 0.775649 0.645580 O\n0.408044 0.824474 0.053759 O\n0.100665 0.325016 0.645580 O\n0.751361 0.488678 0.669452 O\n0.504997 0.000000 0.250000 O\n0.845003 0.903874 0.380168 O\n0.941129 0.096126 0.119832 O\n0.325016 0.224351 0.354420 O\n0.824474 0.416430 0.946241 O\n0.511322 0.248639 0.169452 O\n0.903874 0.058871 0.619832 O\n0.248639 0.511322 0.330548 O\n0.154997 0.058871 0.119832 O\n0.511322 0.262683 0.669452 O\n0.096126 0.154997 0.880168 O\n0.058871 0.903874 0.880168 O\n0.408044 0.583570 0.553759 O\n0.899335 0.674984 0.354420 O\n0.488678 0.751361 0.830548 O\n0.416430 0.591956 0.053759 O\n0.100665 0.775649 0.145580 O\n0.674984 0.899335 0.145580 O\n0.262683 0.751361 0.330548 O\n0.899335 0.224351 0.854420 O\n0.737317 0.488678 0.169452 O\n0.224351 0.325016 0.145580 O\n0.325016 0.100665 0.854420 O\n0.737317 0.248639 0.669452 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Na",
"Ge",
"O"
],
"chemical_system": "Ge-Na-O",
"density": 4.267061216774209,
"density_atomic": 0.08021337474014734,
"volume": 1122.0073995335144,
"volume_molar": 7.5076516597248695,
"formula_full": "Na12 Ge24 O54",
"formula_reduced": "Na2Ge4O9",
"formula_anonymous": "A2B4C9",
"energy": -586.10165549,
"energy_per_atom": -6.512240616555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.00365549,
"band_gap": 2.8749,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003164,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.630000Z",
"spacegroup": 165
},
{
"id": "mp-532538",
"created_at": "2022-09-04T14:48:23.134891Z",
"structure_string": "Rb10 Nd2 Hf2 Mo12 O48\n1.0\n13.676512 -5.523534 0.000000\n13.676512 5.523534 0.000000\n11.445722 0.000000 9.303326\nRb Nd Hf Mo O\n10 2 2 12 48\ndirect\n0.646580 0.646580 0.646580 Rb\n0.138846 0.361154 0.750000 Rb\n0.361154 0.750000 0.138846 Rb\n0.750000 0.138846 0.361154 Rb\n0.853420 0.853420 0.853420 Rb\n0.146580 0.146580 0.146580 Rb\n0.250000 0.861154 0.638846 Rb\n0.638846 0.250000 0.861154 Rb\n0.861154 0.638846 0.250000 Rb\n0.353420 0.353420 0.353420 Rb\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.890577 0.239661 0.472042 Mo\n0.239661 0.472042 0.890577 Mo\n0.472042 0.890577 0.239661 Mo\n0.260339 0.609423 0.027958 Mo\n0.609423 0.027958 0.260339 Mo\n0.972042 0.739661 0.390577 Mo\n0.027958 0.260339 0.609423 Mo\n0.390577 0.972042 0.739661 Mo\n0.739661 0.390577 0.972042 Mo\n0.527958 0.109423 0.760339 Mo\n0.760339 0.527958 0.109423 Mo\n0.109423 0.760339 0.527958 Mo\n0.883892 0.161252 0.428068 O\n0.161252 0.428068 0.883892 O\n0.911610 0.114678 0.634110 O\n0.719282 0.392789 0.499118 O\n0.042583 0.295910 0.320264 O\n0.295910 0.320264 0.042583 O\n0.392789 0.499118 0.719282 O\n0.428068 0.883892 0.161252 O\n0.499118 0.719282 0.392789 O\n0.114678 0.634110 0.911610 O\n0.634110 0.911610 0.114678 O\n0.320264 0.042583 0.295910 O\n0.204090 0.457417 0.179736 O\n0.385322 0.588390 0.865890 O\n0.588390 0.865890 0.385322 O\n0.107211 0.780718 0.000882 O\n0.928068 0.661252 0.383892 O\n0.338748 0.616108 0.071932 O\n0.780718 0.000882 0.107211 O\n0.457417 0.179736 0.204090 O\n0.179736 0.204090 0.457417 O\n0.000882 0.107211 0.780718 O\n0.383892 0.928068 0.661252 O\n0.865890 0.385322 0.588390 O\n0.134110 0.614678 0.411610 O\n0.616108 0.071932 0.338748 O\n0.999118 0.892789 0.219282 O\n0.820264 0.795910 0.542583 O\n0.542583 0.820264 0.795910 O\n0.219282 0.999118 0.892789 O\n0.661252 0.383892 0.928068 O\n0.071932 0.338748 0.616108 O\n0.892789 0.219282 0.999118 O\n0.411610 0.134110 0.614678 O\n0.614678 0.411610 0.134110 O\n0.795910 0.542583 0.820264 O\n0.679736 0.957417 0.704090 O\n0.365890 0.088390 0.885322 O\n0.885322 0.365890 0.088390 O\n0.500882 0.280718 0.607211 O\n0.571932 0.116108 0.838748 O\n0.607211 0.500882 0.280718 O\n0.704090 0.679736 0.957417 O\n0.957417 0.704090 0.679736 O\n0.280718 0.607211 0.500882 O\n0.088390 0.885322 0.365890 O\n0.838748 0.571932 0.116108 O\n0.116108 0.838748 0.571932 O\n",
"nsites": 74,
"nelements": 5,
"elements": [
"Rb",
"Nd",
"Hf",
"Mo",
"O"
],
"chemical_system": "Hf-Mo-Nd-O-Rb",
"density": 4.039592186886447,
"density_atomic": 0.05264669371868857,
"volume": 1405.5963399223192,
"volume_molar": 11.438782446963533,
"formula_full": "Rb10 Nd2 Hf2 Mo12 O48",
"formula_reduced": "Rb5NdHf(MoO4)6",
"formula_anonymous": "ABC5D6E24",
"energy": -586.11929531,
"energy_per_atom": -7.920531017702703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -514.71929531,
"band_gap": 3.8724,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.192000Z",
"spacegroup": 167
},
{
"id": "mp-1220973",
"created_at": "2022-09-04T14:41:28.642054Z",
"structure_string": "Na10 Fe6 Ag4 As16 O56\n1.0\n4.360570 5.082519 0.000000\n-4.360570 5.082519 0.000000\n0.000000 2.079096 29.188712\nNa Fe Ag As O\n10 6 4 16 56\ndirect\n0.097760 0.338023 0.947709 Na\n0.661977 0.902240 0.552291 Na\n0.902240 0.661977 0.052291 Na\n0.338023 0.097760 0.447709 Na\n0.528872 0.471128 0.750000 Na\n0.471128 0.528872 0.250000 Na\n0.325080 0.101907 0.848276 Na\n0.898093 0.674920 0.651724 Na\n0.674920 0.898093 0.151724 Na\n0.101907 0.325080 0.348276 Na\n0.661578 0.705191 0.936535 Fe\n0.294809 0.338422 0.563465 Fe\n0.338422 0.294809 0.063465 Fe\n0.705191 0.661578 0.436535 Fe\n0.132477 0.867523 0.750000 Fe\n0.867523 0.132477 0.250000 Fe\n0.839053 0.115331 0.855084 Ag\n0.884669 0.160947 0.644916 Ag\n0.160947 0.884669 0.144916 Ag\n0.115331 0.839053 0.355084 Ag\n0.382812 0.791917 0.035563 As\n0.208083 0.617188 0.464437 As\n0.617188 0.208083 0.964437 As\n0.791917 0.382812 0.535563 As\n0.154758 0.824115 0.942677 As\n0.175885 0.845242 0.557323 As\n0.845242 0.175885 0.057323 As\n0.824115 0.154758 0.442677 As\n0.011535 0.393822 0.747985 As\n0.606178 0.988465 0.752015 As\n0.988465 0.606178 0.252015 As\n0.393822 0.011535 0.247985 As\n0.950793 0.609124 0.840163 As\n0.390876 0.049207 0.659837 As\n0.049207 0.390876 0.159837 As\n0.609124 0.950793 0.340163 As\n0.104208 0.419262 0.865462 O\n0.580738 0.895792 0.634538 O\n0.895792 0.580738 0.134538 O\n0.419262 0.104208 0.365462 O\n0.841233 0.497450 0.793887 O\n0.502550 0.158767 0.706113 O\n0.158767 0.502550 0.206113 O\n0.497450 0.841233 0.293887 O\n0.273386 0.602293 0.062826 O\n0.397707 0.726614 0.437174 O\n0.726614 0.397707 0.937174 O\n0.602293 0.273386 0.562826 O\n0.374046 0.674951 0.926420 O\n0.325049 0.625954 0.573580 O\n0.625954 0.325049 0.073580 O\n0.674951 0.374046 0.426420 O\n0.198457 0.914332 0.997724 O\n0.085668 0.801543 0.502276 O\n0.801543 0.085668 0.002276 O\n0.914332 0.198457 0.497724 O\n0.098832 0.036662 0.909449 O\n0.963338 0.901168 0.590551 O\n0.901168 0.963338 0.090551 O\n0.036662 0.098832 0.409449 O\n0.854074 0.399423 0.704198 O\n0.600577 0.145926 0.795802 O\n0.145926 0.600577 0.295802 O\n0.399423 0.854074 0.204198 O\n0.605358 0.716428 0.005879 O\n0.283572 0.394642 0.494121 O\n0.394642 0.283572 0.994121 O\n0.716428 0.605358 0.505879 O\n0.064741 0.807224 0.816212 O\n0.192776 0.935259 0.683788 O\n0.935259 0.192776 0.183788 O\n0.807224 0.064741 0.316212 O\n0.183611 0.558427 0.739365 O\n0.441573 0.816389 0.760635 O\n0.816389 0.441573 0.260635 O\n0.558427 0.183611 0.239365 O\n0.117906 0.160295 0.768710 O\n0.839705 0.882094 0.731290 O\n0.882094 0.839705 0.231290 O\n0.160295 0.117906 0.268710 O\n0.401841 0.975626 0.072996 O\n0.024374 0.598159 0.427004 O\n0.598159 0.024374 0.927004 O\n0.975626 0.401841 0.572996 O\n0.962999 0.683918 0.954015 O\n0.316082 0.037001 0.545985 O\n0.037001 0.316082 0.045985 O\n0.683918 0.962999 0.454015 O\n0.738382 0.719082 0.869664 O\n0.280918 0.261618 0.630336 O\n0.261618 0.280918 0.130336 O\n0.719082 0.738382 0.369664 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Na",
"Fe",
"Ag",
"As",
"O"
],
"chemical_system": "Ag-As-Fe-Na-O",
"density": 3.967366548142066,
"density_atomic": 0.0711083541632668,
"volume": 1293.800160087595,
"volume_molar": 8.468963781910903,
"formula_full": "Na10 Fe6 Ag4 As16 O56",
"formula_reduced": "Na5Fe3Ag2(As2O7)4",
"formula_anonymous": "A2B3C5D8E28",
"energy": -586.14025819,
"energy_per_atom": -6.371089762934783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.13225819,
"band_gap": 1.8185,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.9998939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.886000Z",
"spacegroup": 15
},
{
"id": "mp-1212547",
"created_at": "2022-09-04T14:39:43.733307Z",
"structure_string": "K12 Na4 P8 H32 O44\n1.0\n12.094251 0.000000 0.000000\n0.000000 5.778433 0.000000\n0.000000 0.705636 17.508382\nK Na P H O\n12 4 8 32 44\ndirect\n0.573237 0.281847 0.074865 K\n0.426763 0.718153 0.925135 K\n0.073237 0.718153 0.425135 K\n0.926763 0.281847 0.574865 K\n0.343726 0.770623 0.528946 K\n0.656274 0.229377 0.471054 K\n0.843726 0.229377 0.971054 K\n0.156274 0.770623 0.028946 K\n0.544673 0.763886 0.323645 K\n0.455327 0.236114 0.676355 K\n0.044673 0.236114 0.176355 K\n0.955327 0.763886 0.823645 K\n0.413204 0.801546 0.140382 Na\n0.586796 0.198454 0.859618 Na\n0.913204 0.198454 0.359618 Na\n0.086796 0.801546 0.640382 Na\n0.792978 0.722690 0.427090 P\n0.207022 0.277310 0.572910 P\n0.292978 0.277310 0.072910 P\n0.707022 0.722690 0.927090 P\n0.864413 0.730674 0.262267 P\n0.135587 0.269326 0.737733 P\n0.364413 0.269326 0.237733 P\n0.635587 0.730674 0.762267 P\n0.591047 0.249849 0.272086 H\n0.408953 0.750151 0.727914 H\n0.091047 0.750151 0.227914 H\n0.908953 0.249849 0.772086 H\n0.625856 0.805944 0.059451 H\n0.374144 0.194056 0.940549 H\n0.125856 0.194056 0.440549 H\n0.874144 0.805944 0.559451 H\n0.294325 0.893927 0.347809 H\n0.705675 0.106073 0.652191 H\n0.794325 0.106073 0.152191 H\n0.205675 0.893927 0.847809 H\n0.812509 0.368567 0.166353 H\n0.187491 0.631433 0.833647 H\n0.312509 0.631433 0.333647 H\n0.687491 0.368567 0.666353 H\n0.715030 0.340942 0.281068 H\n0.284970 0.659058 0.718932 H\n0.215030 0.659058 0.218932 H\n0.784970 0.340942 0.781068 H\n0.673800 0.776221 0.144103 H\n0.326200 0.223779 0.855897 H\n0.173800 0.223779 0.355897 H\n0.826200 0.776221 0.644103 H\n0.900364 0.774037 0.028482 H\n0.099636 0.225963 0.971518 H\n0.400364 0.225963 0.471518 H\n0.599636 0.774037 0.528482 H\n0.897720 0.809848 0.116410 H\n0.102280 0.190152 0.883590 H\n0.397720 0.190152 0.383590 H\n0.602280 0.809848 0.616410 H\n0.875725 0.466453 0.258229 O\n0.124275 0.533547 0.741771 O\n0.375725 0.533547 0.241771 O\n0.624275 0.466453 0.758229 O\n0.801009 0.832664 0.192258 O\n0.198991 0.167336 0.807742 O\n0.301009 0.167336 0.307742 O\n0.698991 0.832664 0.692258 O\n0.790937 0.262731 0.125985 O\n0.209063 0.737269 0.874015 O\n0.290937 0.737269 0.374015 O\n0.709063 0.262731 0.625985 O\n0.947519 0.823668 0.071701 O\n0.052481 0.176332 0.928299 O\n0.447519 0.176332 0.428299 O\n0.552481 0.823668 0.571701 O\n0.671396 0.714463 0.450955 O\n0.328604 0.285537 0.549045 O\n0.171396 0.285537 0.049045 O\n0.828604 0.714463 0.950955 O\n0.605377 0.761626 0.112973 O\n0.394623 0.238374 0.887027 O\n0.105377 0.238374 0.387027 O\n0.894623 0.761626 0.612973 O\n0.972749 0.858970 0.278071 O\n0.027251 0.141030 0.721929 O\n0.472749 0.141030 0.221929 O\n0.527251 0.858970 0.778071 O\n0.781891 0.785466 0.333894 O\n0.218109 0.214534 0.666106 O\n0.281891 0.214534 0.166106 O\n0.718109 0.785466 0.833894 O\n0.645768 0.310253 0.308762 O\n0.354232 0.689747 0.691238 O\n0.145768 0.689747 0.191238 O\n0.854232 0.310253 0.808762 O\n0.855076 0.493737 0.438276 O\n0.144924 0.506263 0.561724 O\n0.355076 0.506263 0.061724 O\n0.644924 0.493737 0.938276 O\n0.857111 0.926330 0.460398 O\n0.142889 0.073670 0.539602 O\n0.357111 0.073670 0.039602 O\n0.642889 0.926330 0.960398 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"K",
"Na",
"P",
"H",
"O"
],
"chemical_system": "H-K-Na-O-P",
"density": 2.096942318468192,
"density_atomic": 0.08172688135419173,
"volume": 1223.5876169875537,
"volume_molar": 7.368616861692015,
"formula_full": "K12 Na4 P8 H32 O44",
"formula_reduced": "K3NaP2H8O11",
"formula_anonymous": "AB2C3D8E11",
"energy": -586.1553004799999,
"energy_per_atom": -5.861553004799999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -555.92730048,
"band_gap": 4.5369,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.513000Z",
"spacegroup": 14
},
{
"id": "mp-532562",
"created_at": "2022-09-04T14:44:15.776409Z",
"structure_string": "K10 Zr3 Mn1 Mo12 O48\n1.0\n13.221131 -5.410197 0.000000\n13.221131 5.410197 0.000000\n11.007234 0.000000 9.105457\nK Zr Mn Mo O\n10 3 1 12 48\ndirect\n0.894486 0.894486 0.894486 K\n0.600699 0.600699 0.600699 K\n0.873171 0.120850 0.505851 K\n0.505851 0.873171 0.120850 K\n0.120850 0.505851 0.873171 K\n0.401185 0.401185 0.401185 K\n0.606652 0.387007 0.006122 K\n0.387007 0.006122 0.606652 K\n0.006122 0.606652 0.387007 K\n0.107540 0.107540 0.107540 K\n0.000102 0.000102 0.000102 Zr\n0.752190 0.752190 0.752190 Zr\n0.247948 0.247948 0.247948 Zr\n0.500130 0.500130 0.500130 Mn\n0.989281 0.227360 0.630514 Mo\n0.630514 0.989281 0.227360 Mo\n0.863982 0.515391 0.273972 Mo\n0.227360 0.630514 0.989281 Mo\n0.515391 0.273972 0.863982 Mo\n0.273972 0.863982 0.515391 Mo\n0.726746 0.485348 0.135324 Mo\n0.485348 0.135324 0.726746 Mo\n0.773452 0.011322 0.368855 Mo\n0.135324 0.726746 0.485348 Mo\n0.368855 0.773452 0.011322 Mo\n0.011322 0.368855 0.773452 Mo\n0.954292 0.747454 0.647543 O\n0.747454 0.647543 0.954292 O\n0.647543 0.954292 0.747454 O\n0.853573 0.547275 0.750698 O\n0.952413 0.215596 0.925712 O\n0.925712 0.952413 0.215596 O\n0.750698 0.853573 0.547275 O\n0.547275 0.750698 0.853573 O\n0.866394 0.394985 0.647928 O\n0.215596 0.925712 0.952413 O\n0.647928 0.866394 0.394985 O\n0.861725 0.601361 0.322337 O\n0.903864 0.179183 0.633146 O\n0.394985 0.647928 0.866394 O\n0.601361 0.322337 0.861725 O\n0.633146 0.903864 0.179183 O\n0.842965 0.640169 0.106900 O\n0.322337 0.861725 0.601361 O\n0.717777 0.454736 0.424365 O\n0.640169 0.106900 0.842965 O\n0.179183 0.633146 0.903864 O\n0.454736 0.424365 0.717777 O\n0.894066 0.361891 0.155346 O\n0.424365 0.717777 0.454736 O\n0.575901 0.544834 0.282436 O\n0.106900 0.842965 0.640169 O\n0.544834 0.282436 0.575901 O\n0.822529 0.096885 0.364987 O\n0.361891 0.155346 0.894066 O\n0.282436 0.575901 0.544834 O\n0.679322 0.399311 0.136581 O\n0.155346 0.894066 0.361891 O\n0.364987 0.822529 0.096885 O\n0.399311 0.136581 0.679322 O\n0.606162 0.135315 0.350384 O\n0.096885 0.364987 0.822529 O\n0.136581 0.679322 0.399311 O\n0.350384 0.606162 0.135315 O\n0.784702 0.046905 0.074631 O\n0.135315 0.350384 0.606162 O\n0.453121 0.148413 0.248839 O\n0.248839 0.453121 0.148413 O\n0.074631 0.784702 0.046905 O\n0.046905 0.074631 0.784702 O\n0.148413 0.248839 0.453121 O\n0.354504 0.251967 0.046095 O\n0.251967 0.046095 0.354504 O\n0.046095 0.354504 0.251967 O\n",
"nsites": 74,
"nelements": 5,
"elements": [
"K",
"Zr",
"Mn",
"Mo",
"O"
],
"chemical_system": "K-Mn-Mo-O-Zr",
"density": 3.36394915982528,
"density_atomic": 0.05680914965917116,
"volume": 1302.607070233687,
"volume_molar": 10.600652880970904,
"formula_full": "K10 Zr3 Mn1 Mo12 O48",
"formula_reduced": "K10Zr3Mn(MoO4)12",
"formula_anonymous": "AB3C10D12E48",
"energy": -586.1808925299999,
"energy_per_atom": -7.921363412567567,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -513.11289253,
"band_gap": 3.1937,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9972602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.132000Z",
"spacegroup": 146
},
{
"id": "mp-762358",
"created_at": "2022-09-04T14:45:55.670076Z",
"structure_string": "La4 H36 S8 O48\n1.0\n6.961259 0.000000 0.000000\n0.000000 11.291253 0.000000\n0.000000 4.837946 12.752104\nLa H S O\n4 36 8 48\ndirect\n0.267702 0.855578 0.903512 La\n0.232298 0.855578 0.403512 La\n0.767702 0.144422 0.596488 La\n0.732298 0.144422 0.096488 La\n0.897829 0.852964 0.708641 H\n0.837642 0.872271 0.592564 H\n0.579708 0.806816 0.744583 H\n0.579246 0.686509 0.847741 H\n0.976896 0.652946 0.861322 H\n0.134481 0.680698 0.772436 H\n0.602171 0.852964 0.208641 H\n0.662358 0.872271 0.092564 H\n0.920292 0.806816 0.244583 H\n0.623385 0.635929 0.591122 H\n0.872064 0.626051 0.588464 H\n0.742994 0.546287 0.701683 H\n0.920754 0.686509 0.347741 H\n0.523104 0.652946 0.361322 H\n0.365519 0.680698 0.272436 H\n0.242994 0.453713 0.798317 H\n0.372064 0.373949 0.911536 H\n0.123385 0.364071 0.908878 H\n0.876615 0.635929 0.091122 H\n0.627936 0.626051 0.088464 H\n0.757006 0.546287 0.201683 H\n0.634481 0.319302 0.727564 H\n0.476896 0.347054 0.638678 H\n0.079246 0.313491 0.652259 H\n0.257006 0.453713 0.298317 H\n0.127936 0.373949 0.411536 H\n0.376615 0.364071 0.408878 H\n0.079708 0.193184 0.755417 H\n0.337642 0.127729 0.907436 H\n0.397829 0.147036 0.791359 H\n0.865519 0.319302 0.227564 H\n0.023104 0.347054 0.138678 H\n0.420754 0.313491 0.152259 H\n0.420292 0.193184 0.255417 H\n0.162358 0.127729 0.407436 H\n0.102171 0.147036 0.291359 H\n0.752286 0.984382 0.895090 S\n0.747714 0.984382 0.395090 S\n0.243825 0.572123 0.596617 S\n0.743825 0.427877 0.903383 S\n0.256175 0.572123 0.096617 S\n0.756175 0.427877 0.403383 S\n0.252286 0.015618 0.604910 S\n0.247714 0.015618 0.104910 S\n0.939951 0.919291 0.908401 O\n0.605484 0.890420 0.958106 O\n0.194290 0.971084 0.716838 O\n0.799643 0.892978 0.654829 O\n0.260496 0.907537 0.567655 O\n0.498725 0.757693 0.804774 O\n0.560049 0.919291 0.408401 O\n0.894516 0.890420 0.458106 O\n0.067999 0.718106 0.818264 O\n0.305710 0.971084 0.216838 O\n0.700357 0.892978 0.154829 O\n0.767126 0.555601 0.907486 O\n0.239504 0.907537 0.067655 O\n0.750564 0.624680 0.631088 O\n0.411964 0.655523 0.548252 O\n0.001275 0.757693 0.304774 O\n0.073996 0.639928 0.532971 O\n0.215651 0.565040 0.707523 O\n0.432001 0.718106 0.318264 O\n0.715651 0.434960 0.792477 O\n0.573996 0.360072 0.967029 O\n0.911964 0.344477 0.951748 O\n0.250564 0.375320 0.868912 O\n0.732874 0.555601 0.407486 O\n0.267126 0.444399 0.592514 O\n0.749436 0.624680 0.131088 O\n0.088036 0.655523 0.048252 O\n0.426004 0.639928 0.032971 O\n0.284349 0.565040 0.207523 O\n0.567999 0.281894 0.681736 O\n0.784349 0.434960 0.292477 O\n0.926004 0.360072 0.467029 O\n0.998725 0.242307 0.695226 O\n0.588036 0.344477 0.451748 O\n0.249436 0.375320 0.368912 O\n0.760496 0.092463 0.932345 O\n0.232874 0.444399 0.092514 O\n0.299643 0.107022 0.845171 O\n0.694290 0.028916 0.783162 O\n0.932001 0.281894 0.181736 O\n0.105484 0.109580 0.541894 O\n0.439951 0.080709 0.591599 O\n0.501275 0.242307 0.195226 O\n0.739504 0.092463 0.432345 O\n0.200357 0.107022 0.345171 O\n0.805710 0.028916 0.283162 O\n0.394516 0.109580 0.041894 O\n0.060049 0.080709 0.091599 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"La",
"H",
"S",
"O"
],
"chemical_system": "H-La-O-S",
"density": 2.677847692510815,
"density_atomic": 0.09577660887057313,
"volume": 1002.3324184481072,
"volume_molar": 6.287694700214295,
"formula_full": "La4 H36 S8 O48",
"formula_reduced": "LaH9(SO6)2",
"formula_anonymous": "AB2C9D12",
"energy": -586.24744345,
"energy_per_atom": -6.106744202604166,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.27144345,
"band_gap": 4.455100000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.334000Z",
"spacegroup": 14
},
{
"id": "mp-1181193",
"created_at": "2022-09-04T14:46:04.251350Z",
"structure_string": "K2 Ca8 Si16 O56 F2\n1.0\n9.427532 0.000000 0.000000\n0.000000 9.427532 0.000000\n0.000000 0.000000 15.594830\nK Ca Si O F\n2 8 16 56 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.724327 0.593618 0.500000 Ca\n0.275673 0.406382 0.500000 Ca\n0.775673 0.093618 0.000000 Ca\n0.224327 0.906382 0.000000 Ca\n0.593618 0.275673 0.500000 Ca\n0.406382 0.724327 0.500000 Ca\n0.093618 0.224327 0.000000 Ca\n0.906382 0.775673 0.000000 Ca\n0.592100 0.714598 0.305591 Si\n0.407900 0.285402 0.305591 Si\n0.907900 0.214598 0.805591 Si\n0.092100 0.785402 0.805591 Si\n0.714598 0.407900 0.305591 Si\n0.285402 0.592100 0.305591 Si\n0.214598 0.092100 0.805591 Si\n0.785402 0.907900 0.805591 Si\n0.407900 0.285402 0.694409 Si\n0.592100 0.714598 0.694409 Si\n0.092100 0.785402 0.194409 Si\n0.907900 0.214598 0.194409 Si\n0.285402 0.592100 0.694409 Si\n0.714598 0.407900 0.694409 Si\n0.785402 0.907900 0.194409 Si\n0.214598 0.092100 0.194409 Si\n0.650725 0.849275 0.250000 O\n0.349275 0.150725 0.250000 O\n0.849275 0.349275 0.750000 O\n0.150725 0.650725 0.750000 O\n0.849275 0.349275 0.250000 O\n0.150725 0.650725 0.250000 O\n0.349275 0.150725 0.750000 O\n0.650725 0.849275 0.750000 O\n0.686822 0.574341 0.277955 O\n0.313178 0.425659 0.277955 O\n0.813178 0.074341 0.777955 O\n0.186822 0.925659 0.777955 O\n0.574341 0.313178 0.277955 O\n0.425659 0.686822 0.277955 O\n0.074341 0.186822 0.777955 O\n0.925659 0.813178 0.777955 O\n0.313178 0.425659 0.722045 O\n0.686822 0.574341 0.722045 O\n0.186822 0.925659 0.222045 O\n0.813178 0.074341 0.222045 O\n0.425659 0.686822 0.722045 O\n0.574341 0.313178 0.722045 O\n0.925659 0.813178 0.222045 O\n0.074341 0.186822 0.222045 O\n0.601471 0.743428 0.407959 O\n0.398529 0.256572 0.407959 O\n0.898529 0.243428 0.907959 O\n0.101471 0.756572 0.907959 O\n0.743428 0.398529 0.407959 O\n0.256572 0.601471 0.407959 O\n0.243428 0.101471 0.907959 O\n0.756572 0.898529 0.907959 O\n0.398529 0.256572 0.592041 O\n0.601471 0.743428 0.592041 O\n0.101471 0.756572 0.092041 O\n0.898529 0.243428 0.092041 O\n0.256572 0.601471 0.592041 O\n0.743428 0.398529 0.592041 O\n0.756572 0.898529 0.092041 O\n0.243428 0.101471 0.092041 O\n0.988175 0.699104 0.459431 O\n0.011825 0.300896 0.459431 O\n0.511825 0.199104 0.959431 O\n0.488175 0.800896 0.959431 O\n0.699104 0.011825 0.459431 O\n0.300896 0.988175 0.459431 O\n0.199104 0.488175 0.959431 O\n0.800896 0.511825 0.959431 O\n0.011825 0.300896 0.540569 O\n0.988175 0.699104 0.540569 O\n0.488175 0.800896 0.040569 O\n0.511825 0.199104 0.040569 O\n0.300896 0.988175 0.540569 O\n0.699104 0.011825 0.540569 O\n0.800896 0.511825 0.040569 O\n0.199104 0.488175 0.040569 O\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 84,
"nelements": 5,
"elements": [
"K",
"Ca",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-K-O-Si",
"density": 2.1350945763098887,
"density_atomic": 0.06060418437691095,
"volume": 1386.042908812785,
"volume_molar": 9.936839876512424,
"formula_full": "K2 Ca8 Si16 O56 F2",
"formula_reduced": "KCa4Si8O28F",
"formula_anonymous": "ABC4D8E28",
"energy": -586.32042503,
"energy_per_atom": -6.980005059880953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -576.38042503,
"band_gap": 0.2732,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.6847933,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.993000Z",
"spacegroup": 128
},
{
"id": "mp-1042545",
"created_at": "2022-09-04T14:42:25.636489Z",
"structure_string": "Ca8 Co24 O56\n1.0\n14.257536 0.000000 0.000000\n0.000000 6.739486 0.000000\n0.000000 2.391680 10.735359\nCa Co O\n8 24 56\ndirect\n0.507282 0.914069 0.736246 Ca\n0.874188 0.662380 0.976743 Ca\n0.374188 0.337620 0.523257 Ca\n0.125812 0.337620 0.023257 Ca\n0.625812 0.662380 0.476743 Ca\n0.992718 0.914069 0.236246 Ca\n0.492718 0.085931 0.263754 Ca\n0.007282 0.085931 0.763754 Ca\n0.862177 0.159886 0.979113 Co\n0.013692 0.601579 0.681618 Co\n0.486308 0.601579 0.181618 Co\n0.986308 0.398421 0.318382 Co\n0.702961 0.502724 0.807642 Co\n0.202961 0.497276 0.692358 Co\n0.297039 0.497276 0.192358 Co\n0.797039 0.502724 0.307642 Co\n0.513692 0.398421 0.818382 Co\n0.145257 0.126921 0.479903 Co\n0.645257 0.873079 0.020097 Co\n0.854743 0.873079 0.520097 Co\n0.362177 0.840114 0.520887 Co\n0.637823 0.159886 0.479113 Co\n0.137823 0.840114 0.020887 Co\n0.354743 0.126921 0.979903 Co\n0.676377 0.368518 0.082626 Co\n0.176377 0.631482 0.417374 Co\n0.323623 0.631482 0.917374 Co\n0.823623 0.368518 0.582626 Co\n0.751969 0.011480 0.247520 Co\n0.251969 0.988520 0.252480 Co\n0.248031 0.988520 0.752480 Co\n0.748031 0.011480 0.747520 Co\n0.978596 0.235020 0.958787 O\n0.478596 0.764980 0.541213 O\n0.021404 0.764980 0.041213 O\n0.521404 0.235020 0.458787 O\n0.845973 0.003490 0.865373 O\n0.345973 0.996510 0.634627 O\n0.154027 0.996510 0.134627 O\n0.654027 0.003490 0.365373 O\n0.846857 0.994383 0.128240 O\n0.346857 0.005617 0.371760 O\n0.153143 0.005617 0.871760 O\n0.653143 0.994383 0.628240 O\n0.287413 0.352293 0.944327 O\n0.787413 0.647707 0.555673 O\n0.712587 0.647707 0.055673 O\n0.212587 0.352293 0.444327 O\n0.351704 0.006313 0.141081 O\n0.851704 0.993687 0.358919 O\n0.648296 0.993687 0.858919 O\n0.148296 0.006313 0.641081 O\n0.336583 0.929195 0.881632 O\n0.430662 0.617261 0.834287 O\n0.836583 0.070805 0.618368 O\n0.163417 0.929195 0.381632 O\n0.478677 0.278065 0.705919 O\n0.978677 0.721935 0.794081 O\n0.521323 0.721935 0.294081 O\n0.021323 0.278065 0.205919 O\n0.470507 0.204230 0.949230 O\n0.970507 0.795770 0.550770 O\n0.529493 0.795770 0.050770 O\n0.029493 0.204230 0.449230 O\n0.900953 0.581896 0.212022 O\n0.400953 0.418104 0.287978 O\n0.099047 0.418104 0.787978 O\n0.599047 0.581896 0.712022 O\n0.755777 0.304317 0.213141 O\n0.255777 0.695683 0.286859 O\n0.244223 0.695683 0.786859 O\n0.744223 0.304317 0.713141 O\n0.716293 0.372920 0.455917 O\n0.216293 0.627080 0.044083 O\n0.283707 0.627080 0.544083 O\n0.783707 0.372920 0.955917 O\n0.732603 0.728167 0.285374 O\n0.232603 0.271833 0.214626 O\n0.267397 0.271833 0.714626 O\n0.767397 0.728167 0.785374 O\n0.885499 0.418093 0.426263 O\n0.385499 0.581907 0.073737 O\n0.114501 0.581907 0.573737 O\n0.614501 0.418093 0.926263 O\n0.069338 0.617261 0.334287 O\n0.569338 0.382739 0.165713 O\n0.930662 0.382739 0.665713 O\n0.663417 0.070805 0.118368 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ca",
"Co",
"O"
],
"chemical_system": "Ca-Co-O",
"density": 4.235259139562128,
"density_atomic": 0.08530899930551415,
"volume": 1031.5441596595062,
"volume_molar": 7.05920923821075,
"formula_full": "Ca8 Co24 O56",
"formula_reduced": "CaCo3O7",
"formula_anonymous": "AB3C7",
"energy": -586.3650609,
"energy_per_atom": -6.663239328409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.5810609,
"band_gap": 0.2475,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 47.9997642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.112000Z",
"spacegroup": 14
},
{
"id": "mp-1199825",
"created_at": "2022-09-04T14:41:10.979330Z",
"structure_string": "Eu8 Se16 O64\n1.0\n9.547244 0.000000 0.000000\n0.000000 14.055310 0.000000\n0.000000 0.000000 10.275006\nEu Se O\n8 16 64\ndirect\n0.720953 0.605128 0.452814 Eu\n0.220953 0.894872 0.547186 Eu\n0.279047 0.105128 0.047186 Eu\n0.779047 0.394872 0.952814 Eu\n0.279047 0.394872 0.547186 Eu\n0.779047 0.105128 0.452814 Eu\n0.720953 0.894872 0.952814 Eu\n0.220953 0.605128 0.047186 Eu\n0.315790 0.850050 0.900541 Se\n0.815790 0.649950 0.099459 Se\n0.684210 0.350050 0.599459 Se\n0.184210 0.149950 0.400541 Se\n0.684210 0.149950 0.099459 Se\n0.184210 0.350050 0.900541 Se\n0.315790 0.649950 0.400541 Se\n0.815790 0.850050 0.599459 Se\n0.999805 0.935153 0.220138 Se\n0.499805 0.564847 0.779862 Se\n0.000195 0.435153 0.279862 Se\n0.500195 0.064847 0.720138 Se\n0.000195 0.064847 0.779862 Se\n0.500195 0.435153 0.220138 Se\n0.999805 0.564847 0.720138 Se\n0.499805 0.935153 0.279862 Se\n0.241631 0.776209 0.005921 O\n0.741631 0.723791 0.994079 O\n0.758369 0.276209 0.494079 O\n0.258369 0.223791 0.505921 O\n0.758369 0.223791 0.994079 O\n0.258369 0.276209 0.005921 O\n0.241631 0.723791 0.505921 O\n0.741631 0.776209 0.494079 O\n0.263582 0.819252 0.751478 O\n0.763582 0.680748 0.248522 O\n0.736418 0.319252 0.748522 O\n0.236418 0.180748 0.251478 O\n0.736418 0.180748 0.248522 O\n0.236418 0.319252 0.751478 O\n0.263582 0.680748 0.251478 O\n0.763582 0.819252 0.748522 O\n0.489096 0.843045 0.915735 O\n0.989096 0.656955 0.084265 O\n0.510904 0.343045 0.584265 O\n0.010904 0.156955 0.415735 O\n0.510904 0.156955 0.084265 O\n0.010904 0.343045 0.915735 O\n0.489096 0.656955 0.415735 O\n0.989096 0.843045 0.584265 O\n0.263470 0.961534 0.925244 O\n0.763470 0.538466 0.074756 O\n0.736530 0.461534 0.574756 O\n0.236530 0.038466 0.425244 O\n0.736530 0.038466 0.074756 O\n0.236530 0.461534 0.925244 O\n0.263470 0.538466 0.425244 O\n0.763470 0.961534 0.574756 O\n0.913642 0.872761 0.107848 O\n0.413642 0.627239 0.892152 O\n0.086358 0.372761 0.392152 O\n0.586358 0.127239 0.607848 O\n0.086358 0.127239 0.892152 O\n0.586358 0.372761 0.107848 O\n0.913642 0.627239 0.607848 O\n0.413642 0.872761 0.392152 O\n0.079971 0.026524 0.148370 O\n0.579971 0.473476 0.851630 O\n0.920029 0.526524 0.351630 O\n0.420029 0.973476 0.648370 O\n0.920029 0.973476 0.851630 O\n0.420029 0.526524 0.148370 O\n0.079971 0.473476 0.648370 O\n0.579971 0.026524 0.351630 O\n0.108508 0.864293 0.301730 O\n0.608508 0.635707 0.698270 O\n0.891492 0.364293 0.198270 O\n0.391492 0.135707 0.801730 O\n0.891492 0.135707 0.698270 O\n0.391492 0.364293 0.301730 O\n0.108508 0.635707 0.801730 O\n0.608508 0.864293 0.198270 O\n0.886318 0.977432 0.329951 O\n0.386318 0.522568 0.670049 O\n0.113682 0.477432 0.170049 O\n0.613682 0.022568 0.829951 O\n0.113682 0.022568 0.670049 O\n0.613682 0.477432 0.329951 O\n0.886318 0.522568 0.829951 O\n0.386318 0.977432 0.170049 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Eu",
"Se",
"O"
],
"chemical_system": "Eu-O-Se",
"density": 4.218838159111399,
"density_atomic": 0.06382372346361471,
"volume": 1378.797651161295,
"volume_molar": 9.435583562330336,
"formula_full": "Eu8 Se16 O64",
"formula_reduced": "Eu(SeO4)2",
"formula_anonymous": "AB2C8",
"energy": -586.37408866,
"energy_per_atom": -6.663341916590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -542.40608866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.7624749,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.040000Z",
"spacegroup": 61
},
{
"id": "mp-1210032",
"created_at": "2022-09-04T14:45:11.688570Z",
"structure_string": "Pr12 Ga20 O48\n1.0\n-6.351083 6.351083 6.351083\n6.351083 -6.351083 6.351083\n6.351083 6.351083 -6.351083\nPr Ga O\n12 20 48\ndirect\n0.250000 0.375000 0.125000 Pr\n0.750000 0.625000 0.875000 Pr\n0.750000 0.125000 0.375000 Pr\n0.125000 0.250000 0.375000 Pr\n0.375000 0.750000 0.125000 Pr\n0.250000 0.875000 0.625000 Pr\n0.875000 0.750000 0.625000 Pr\n0.625000 0.250000 0.875000 Pr\n0.375000 0.125000 0.250000 Pr\n0.625000 0.875000 0.750000 Pr\n0.125000 0.375000 0.750000 Pr\n0.875000 0.625000 0.250000 Pr\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.478257 0.381820 0.299359 O\n0.521743 0.618180 0.700641 O\n0.582461 0.178899 0.200641 O\n0.917539 0.118180 0.596437 O\n0.299359 0.478257 0.381820 O\n0.321101 0.917539 0.299359 O\n0.417539 0.821101 0.799359 O\n0.082461 0.881820 0.403563 O\n0.700641 0.521743 0.618180 O\n0.678899 0.082461 0.700641 O\n0.021743 0.321101 0.903563 O\n0.200641 0.582461 0.178899 O\n0.118180 0.021743 0.200641 O\n0.978257 0.678899 0.096437 O\n0.799359 0.417539 0.821101 O\n0.881820 0.978257 0.799359 O\n0.596437 0.917539 0.118180 O\n0.178899 0.478257 0.596437 O\n0.403563 0.082461 0.881820 O\n0.821101 0.521743 0.403563 O\n0.903563 0.021743 0.321101 O\n0.381820 0.582461 0.903563 O\n0.096437 0.978257 0.678899 O\n0.618180 0.417539 0.096437 O\n0.381820 0.299359 0.478257 O\n0.582461 0.903563 0.381820 O\n0.618180 0.700641 0.521743 O\n0.417539 0.096437 0.618180 O\n0.118180 0.596437 0.917539 O\n0.021743 0.200641 0.118180 O\n0.881820 0.403563 0.082461 O\n0.978257 0.799359 0.881820 O\n0.321101 0.903563 0.021743 O\n0.917539 0.299359 0.321101 O\n0.678899 0.096437 0.978257 O\n0.082461 0.700641 0.678899 O\n0.178899 0.200641 0.582461 O\n0.478257 0.596437 0.178899 O\n0.821101 0.799359 0.417539 O\n0.521743 0.403563 0.821101 O\n0.299359 0.321101 0.917539 O\n0.700641 0.678899 0.082461 O\n0.200641 0.118180 0.021743 O\n0.799359 0.881820 0.978257 O\n0.903563 0.381820 0.582461 O\n0.096437 0.618180 0.417539 O\n0.596437 0.178899 0.478257 O\n0.403563 0.821101 0.521743 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Pr",
"Ga",
"O"
],
"chemical_system": "Ga-O-Pr",
"density": 6.244262553594186,
"density_atomic": 0.07807044061063413,
"volume": 1024.7156205892227,
"volume_molar": 7.713727132698818,
"formula_full": "Pr12 Ga20 O48",
"formula_reduced": "Pr3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -586.39900924,
"energy_per_atom": -7.3299876155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.42300924,
"band_gap": 3.6887,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.368000Z",
"spacegroup": 230
},
{
"id": "mp-1195119",
"created_at": "2022-09-04T14:46:14.374726Z",
"structure_string": "V12 H4 Pb8 Se6 O52\n1.0\n21.741421 0.000000 0.000000\n0.000000 7.255330 0.000000\n0.000000 0.612223 7.361544\nV H Pb Se O\n12 4 8 6 52\ndirect\n0.201474 0.183198 0.316925 V\n0.701474 0.816802 0.683075 V\n0.620133 0.398281 0.364957 V\n0.120133 0.601719 0.635043 V\n0.415271 0.021567 0.664099 V\n0.915271 0.978433 0.335901 V\n0.498125 0.646272 0.354304 V\n0.998125 0.353728 0.645696 V\n0.116089 0.101849 0.697484 V\n0.616089 0.898151 0.302516 V\n0.001407 0.845013 0.700667 V\n0.501407 0.154987 0.299333 V\n0.071456 0.366722 0.195702 H\n0.571456 0.633278 0.804298 H\n0.060772 0.581145 0.144878 H\n0.560772 0.418855 0.855122 H\n0.429090 0.523821 0.875388 Pb\n0.929090 0.476179 0.124612 Pb\n0.359768 0.931007 0.160710 Pb\n0.859768 0.068993 0.839290 Pb\n0.259648 0.286982 0.816935 Pb\n0.759648 0.713018 0.183065 Pb\n0.197913 0.701465 0.108317 Pb\n0.697913 0.298535 0.891683 Pb\n0.334181 0.421169 0.309720 Se\n0.834181 0.578831 0.690280 Se\n0.284698 0.786550 0.669843 Se\n0.784698 0.213450 0.330157 Se\n0.558432 0.997460 0.818902 Se\n0.058432 0.002540 0.181098 Se\n0.347135 0.903703 0.551520 O\n0.847135 0.096297 0.448480 O\n0.382782 0.210319 0.738810 O\n0.882782 0.789681 0.261190 O\n0.279398 0.901741 0.864038 O\n0.779398 0.098259 0.135962 O\n0.503802 0.068436 0.647379 O\n0.003802 0.931564 0.352621 O\n0.419158 0.865930 0.853873 O\n0.919158 0.134070 0.146127 O\n0.187119 0.131905 0.579161 O\n0.687119 0.868095 0.420839 O\n0.428367 0.101696 0.396865 O\n0.928367 0.898304 0.603135 O\n0.522680 0.390790 0.370377 O\n0.022680 0.609210 0.629623 O\n0.464296 0.663130 0.554148 O\n0.964296 0.336870 0.445852 O\n0.337597 0.315925 0.109560 O\n0.837597 0.684075 0.890440 O\n0.271945 0.303031 0.427522 O\n0.771945 0.696969 0.572478 O\n0.237913 0.005480 0.230055 O\n0.737913 0.994520 0.769945 O\n0.319296 0.579256 0.743385 O\n0.819296 0.420744 0.256615 O\n0.194965 0.355507 0.148793 O\n0.694965 0.644493 0.851207 O\n0.440845 0.644475 0.193616 O\n0.940845 0.355525 0.806384 O\n0.090651 0.795923 0.153580 O\n0.590651 0.204077 0.846420 O\n0.981919 0.796125 0.914960 O\n0.481919 0.203875 0.085040 O\n0.596380 0.150832 0.318675 O\n0.096380 0.849168 0.681325 O\n0.611426 0.889376 0.678357 O\n0.111426 0.110624 0.321643 O\n0.140604 0.104729 0.908089 O\n0.640604 0.895271 0.091911 O\n0.177465 0.564108 0.793344 O\n0.677465 0.435892 0.206656 O\n0.301328 0.635113 0.245992 O\n0.801328 0.364887 0.754008 O\n0.024897 0.100551 0.707189 O\n0.524897 0.899449 0.292811 O\n0.090464 0.353233 0.639685 O\n0.590464 0.646767 0.360315 O\n0.656256 0.376551 0.562462 O\n0.156256 0.623449 0.437538 O\n0.047788 0.455129 0.115409 O\n0.547788 0.544871 0.884591 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"V",
"H",
"Pb",
"Se",
"O"
],
"chemical_system": "H-O-Pb-Se-V",
"density": 5.117470563280401,
"density_atomic": 0.0706154683386798,
"volume": 1161.2186668042575,
"volume_molar": 8.528075932481437,
"formula_full": "V12 H4 Pb8 Se6 O52",
"formula_reduced": "V6H2Pb4Se3O26",
"formula_anonymous": "A2B3C4D6E26",
"energy": -586.40015061,
"energy_per_atom": -7.151221348902439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.27615061,
"band_gap": 2.2252,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041765,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.082000Z",
"spacegroup": 4
},
{
"id": "mp-1196049",
"created_at": "2022-09-04T14:39:09.342349Z",
"structure_string": "V12 H4 Pb8 Se6 O52\n1.0\n7.238899 0.000000 0.000000\n-0.562607 -7.373124 0.000000\n-2.995685 0.073212 -21.770505\nV H Pb Se O\n12 4 8 6 52\ndirect\n0.921410 0.701656 0.304617 V\n0.078590 0.298344 0.695383 V\n0.129668 0.697510 0.189911 V\n0.870332 0.302490 0.810089 V\n0.877815 0.322769 0.390931 V\n0.122185 0.677231 0.609069 V\n0.959227 0.328211 0.105578 V\n0.040773 0.671789 0.894422 V\n0.423102 0.637125 0.309541 V\n0.576898 0.362875 0.690459 V\n0.619661 0.640397 0.187501 V\n0.380339 0.359603 0.812499 V\n0.637012 0.186379 0.260710 H\n0.362988 0.813621 0.739290 H\n0.418845 0.132659 0.249941 H\n0.581155 0.867341 0.750059 H\n0.463661 0.117167 0.118662 Pb\n0.536339 0.882833 0.881338 Pb\n0.359280 0.114612 0.389188 Pb\n0.640720 0.885388 0.610812 Pb\n0.161549 0.165627 0.952042 Pb\n0.838451 0.834373 0.047958 Pb\n0.803088 0.823998 0.446740 Pb\n0.196912 0.176002 0.553260 Pb\n0.671145 0.315627 0.975438 Se\n0.328855 0.684373 0.024562 Se\n0.302890 0.672899 0.475750 Se\n0.697110 0.327101 0.524250 Se\n0.002033 0.182121 0.248875 Se\n0.997967 0.817879 0.751125 Se\n0.482441 0.799139 0.365506 O\n0.517559 0.200861 0.634494 O\n0.807760 0.138889 0.110703 O\n0.192240 0.861111 0.889297 O\n0.476866 0.248826 0.010396 O\n0.523134 0.751174 0.989604 O\n0.589607 0.796948 0.129131 O\n0.410393 0.203052 0.870869 O\n0.780027 0.117696 0.971803 O\n0.219973 0.882304 0.028197 O\n0.529074 0.745256 0.506815 O\n0.470926 0.254744 0.493185 O\n0.213875 0.560849 0.539151 O\n0.786125 0.439151 0.460849 O\n0.172439 0.911485 0.170921 O\n0.827561 0.088515 0.829079 O\n0.134145 0.251243 0.072778 O\n0.865855 0.748757 0.927222 O\n0.704844 0.153079 0.386529 O\n0.295156 0.846921 0.613471 O\n0.626135 0.438149 0.155526 O\n0.373865 0.561851 0.844474 O\n0.928209 0.913663 0.328269 O\n0.071791 0.086337 0.671731 O\n0.071022 0.239002 0.428281 O\n0.928978 0.760998 0.571719 O\n0.189844 0.870685 0.470284 O\n0.810156 0.129315 0.529716 O\n0.883506 0.705418 0.213623 O\n0.116494 0.294582 0.786377 O\n0.659810 0.641242 0.279803 O\n0.340190 0.358758 0.720197 O\n0.916045 0.323158 0.302221 O\n0.083955 0.676842 0.697779 O\n0.047955 0.350856 0.193732 O\n0.952045 0.649144 0.806268 O\n0.812890 0.436892 0.037454 O\n0.187110 0.563108 0.962546 O\n0.222729 0.154971 0.281329 O\n0.777271 0.845029 0.718671 O\n0.921930 0.585831 0.376009 O\n0.078070 0.414169 0.623991 O\n0.045822 0.597346 0.117673 O\n0.954178 0.402654 0.882327 O\n0.164913 0.682561 0.285080 O\n0.835087 0.317439 0.714920 O\n0.375056 0.626145 0.212384 O\n0.624944 0.373855 0.787616 O\n0.418888 0.441288 0.346495 O\n0.581112 0.558712 0.653505 O\n0.540500 0.105745 0.236657 O\n0.459500 0.894255 0.763343 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"V",
"H",
"Pb",
"Se",
"O"
],
"chemical_system": "H-O-Pb-Se-V",
"density": 5.114189348996087,
"density_atomic": 0.07057019118846637,
"volume": 1161.9636934383375,
"volume_molar": 8.533547463286778,
"formula_full": "V12 H4 Pb8 Se6 O52",
"formula_reduced": "V6H2Pb4Se3O26",
"formula_anonymous": "A2B3C4D6E26",
"energy": -586.40395389,
"energy_per_atom": -7.151267730365854,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.27995389,
"band_gap": 2.2265,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001987,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.715000Z",
"spacegroup": 2
}
]
}