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=volume&page=10392",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10390",
"results": [
{
"id": "mp-1178140",
"created_at": "2022-09-04T14:41:05.164344Z",
"structure_string": "K8 Ti8 F32\n1.0\n8.048865 0.000000 0.000000\n0.000000 8.578879 0.000000\n0.000000 0.000000 12.438621\nK Ti F\n8 8 32\ndirect\n0.123406 0.250000 0.941009 K\n0.122413 0.250000 0.554662 K\n0.377587 0.750000 0.054662 K\n0.376594 0.750000 0.441009 K\n0.623406 0.250000 0.558991 K\n0.622413 0.250000 0.945338 K\n0.877587 0.750000 0.445338 K\n0.876594 0.750000 0.058991 K\n0.127108 0.057355 0.249116 Ti\n0.127108 0.442645 0.249116 Ti\n0.372892 0.557355 0.749116 Ti\n0.372892 0.942645 0.749116 Ti\n0.627108 0.057355 0.250884 Ti\n0.627108 0.442645 0.250884 Ti\n0.872892 0.557355 0.750884 Ti\n0.872892 0.942645 0.750884 Ti\n0.122654 0.250000 0.347565 F\n0.130578 0.927995 0.123895 F\n0.130578 0.572005 0.123895 F\n0.122949 0.551459 0.754163 F\n0.122949 0.948541 0.754163 F\n0.123444 0.927558 0.374071 F\n0.123444 0.572442 0.374071 F\n0.131853 0.250000 0.149758 F\n0.368147 0.750000 0.649758 F\n0.376556 0.427558 0.874071 F\n0.376556 0.072442 0.874071 F\n0.377051 0.051459 0.254163 F\n0.377051 0.448541 0.254163 F\n0.369422 0.427995 0.623895 F\n0.369422 0.072005 0.623895 F\n0.377346 0.750000 0.847565 F\n0.622654 0.250000 0.152435 F\n0.630578 0.927995 0.376105 F\n0.630578 0.572005 0.376105 F\n0.622949 0.551459 0.745837 F\n0.622949 0.948541 0.745837 F\n0.623444 0.927558 0.125929 F\n0.623444 0.572442 0.125929 F\n0.631853 0.250000 0.350242 F\n0.868147 0.750000 0.850242 F\n0.876556 0.427558 0.625929 F\n0.876556 0.072442 0.625929 F\n0.877051 0.051459 0.245837 F\n0.877051 0.448541 0.245837 F\n0.869422 0.427995 0.876105 F\n0.869422 0.072005 0.876105 F\n0.877346 0.750000 0.652435 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"K",
"Ti",
"F"
],
"chemical_system": "F-K-Ti",
"density": 2.520459841109294,
"density_atomic": 0.05588610167138813,
"volume": 858.8897519143734,
"volume_molar": 10.77573954864549,
"formula_full": "K8 Ti8 F32",
"formula_reduced": "KTiF4",
"formula_anonymous": "ABC4",
"energy": -300.26111182,
"energy_per_atom": -6.2554398295833336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.47711182,
"band_gap": 0.0671000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9961779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.887000Z",
"spacegroup": 62
},
{
"id": "mp-1147666",
"created_at": "2022-09-04T14:47:24.026810Z",
"structure_string": "K8 Zn12 S16\n1.0\n6.216585 0.000000 0.000000\n0.000000 10.040479 0.000000\n0.000000 0.000000 13.760920\nK Zn S\n8 12 16\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.022510 0.250000 0.535029 K\n0.477490 0.250000 0.035029 K\n0.977490 0.750000 0.464971 K\n0.522510 0.750000 0.964971 K\n0.764441 0.250000 0.792928 Zn\n0.735559 0.250000 0.292928 Zn\n0.235559 0.750000 0.207072 Zn\n0.264441 0.750000 0.707072 Zn\n0.836385 0.901427 0.754448 Zn\n0.663615 0.598573 0.254448 Zn\n0.163615 0.401427 0.245552 Zn\n0.336385 0.098573 0.745552 Zn\n0.163615 0.098573 0.245552 Zn\n0.336385 0.401427 0.745552 Zn\n0.836385 0.598573 0.754448 Zn\n0.663615 0.901427 0.254448 Zn\n0.125377 0.250000 0.839444 S\n0.374623 0.250000 0.339444 S\n0.874623 0.750000 0.160556 S\n0.625377 0.750000 0.660556 S\n0.555360 0.250000 0.644776 S\n0.944640 0.250000 0.144776 S\n0.444640 0.750000 0.355224 S\n0.055360 0.750000 0.855224 S\n0.120567 0.960974 0.648420 S\n0.379433 0.539026 0.148420 S\n0.879433 0.460974 0.351580 S\n0.620567 0.039026 0.851580 S\n0.879433 0.039026 0.351580 S\n0.620567 0.460974 0.851580 S\n0.120567 0.539026 0.648420 S\n0.379433 0.960974 0.148420 S\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"Zn",
"S"
],
"chemical_system": "K-S-Zn",
"density": 3.1140046229487104,
"density_atomic": 0.041912997588805796,
"volume": 858.9221022362511,
"volume_molar": 14.36819389317171,
"formula_full": "K8 Zn12 S16",
"formula_reduced": "K2Zn3S4",
"formula_anonymous": "A2B3C4",
"energy": -132.48393176,
"energy_per_atom": -3.6801092155555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.43593176,
"band_gap": 2.4299,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.446000Z",
"spacegroup": 62
},
{
"id": "mp-28207",
"created_at": "2022-09-04T14:42:02.628252Z",
"structure_string": "V8 S8 O44\n1.0\n9.116308 0.000000 0.000000\n0.000000 9.672991 0.000000\n0.000000 2.685686 9.740493\nV S O\n8 8 44\ndirect\n0.129417 0.357117 0.332545 V\n0.629417 0.142883 0.667455 V\n0.870583 0.642883 0.667455 V\n0.370583 0.857117 0.332545 V\n0.873364 0.620233 0.177170 V\n0.373364 0.879767 0.822830 V\n0.126636 0.379767 0.822830 V\n0.626636 0.120233 0.177170 V\n0.926385 0.288650 0.103925 S\n0.426385 0.211350 0.896075 S\n0.073615 0.711350 0.896075 S\n0.573615 0.788650 0.103925 S\n0.785426 0.427818 0.473243 S\n0.285426 0.072182 0.526757 S\n0.214574 0.572182 0.526757 S\n0.714574 0.927818 0.473243 S\n0.926823 0.355958 0.494721 O\n0.426823 0.144042 0.505279 O\n0.073177 0.644042 0.505279 O\n0.573177 0.855958 0.494721 O\n0.753551 0.491393 0.323428 O\n0.253551 0.008607 0.676572 O\n0.246449 0.508607 0.676572 O\n0.746449 0.991393 0.323428 O\n0.772183 0.547583 0.540924 O\n0.272183 0.952417 0.459076 O\n0.227817 0.452417 0.459076 O\n0.727817 0.047583 0.540924 O\n0.659809 0.328030 0.524523 O\n0.159809 0.171970 0.475477 O\n0.851797 0.426585 0.073032 O\n0.340191 0.671970 0.475477 O\n0.607022 0.252292 0.242351 O\n0.107022 0.247708 0.757649 O\n0.392978 0.747708 0.757649 O\n0.892978 0.752292 0.242351 O\n0.232630 0.855306 0.235724 O\n0.732630 0.644694 0.764276 O\n0.767370 0.144694 0.764276 O\n0.267370 0.355306 0.235724 O\n0.462723 0.019506 0.241279 O\n0.962723 0.480494 0.758721 O\n0.537277 0.980494 0.758721 O\n0.037277 0.519506 0.241279 O\n0.674285 0.669988 0.092721 O\n0.174285 0.830012 0.907279 O\n0.325715 0.330012 0.907279 O\n0.825715 0.169988 0.092721 O\n0.449168 0.785905 0.008413 O\n0.949168 0.714095 0.991587 O\n0.550832 0.214095 0.991587 O\n0.050832 0.285905 0.008413 O\n0.511159 0.746719 0.247708 O\n0.011159 0.753281 0.752292 O\n0.488841 0.253281 0.752292 O\n0.988841 0.246719 0.247708 O\n0.648203 0.926585 0.073032 O\n0.148203 0.573415 0.926968 O\n0.351797 0.073415 0.926968 O\n0.840191 0.828030 0.524523 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"V",
"S",
"O"
],
"chemical_system": "O-S-V",
"density": 2.644737724195325,
"density_atomic": 0.06985388074853424,
"volume": 858.9358151194627,
"volume_molar": 8.6210539707579,
"formula_full": "V8 S8 O44",
"formula_reduced": "V2S2O11",
"formula_anonymous": "A2B2C11",
"energy": -443.55058679,
"energy_per_atom": -7.3925097798333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.72258679,
"band_gap": 2.3422,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.07e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.710000Z",
"spacegroup": 14
},
{
"id": "mp-1210496",
"created_at": "2022-09-04T14:39:43.207492Z",
"structure_string": "Na4 Nd4 Se8 O40\n1.0\n7.220849 0.000000 0.000000\n0.000000 11.218624 0.000000\n0.000000 4.007543 10.603266\nNa Nd Se O\n4 4 8 40\ndirect\n0.643611 0.963736 0.369771 Na\n0.356389 0.036264 0.630229 Na\n0.143611 0.536264 0.630229 Na\n0.856389 0.463736 0.369771 Na\n0.385781 0.665950 0.248745 Nd\n0.614219 0.334050 0.751255 Nd\n0.885781 0.834050 0.751255 Nd\n0.114219 0.165950 0.248745 Nd\n0.872253 0.720903 0.105718 Se\n0.127747 0.279097 0.894282 Se\n0.372253 0.779097 0.894282 Se\n0.627747 0.220903 0.105718 Se\n0.654477 0.640573 0.552982 Se\n0.345523 0.359427 0.447018 Se\n0.154477 0.859427 0.447018 Se\n0.845523 0.140573 0.552982 Se\n0.837445 0.877136 0.085117 O\n0.162555 0.122864 0.914883 O\n0.337445 0.622864 0.914883 O\n0.662555 0.377136 0.085117 O\n0.561505 0.836944 0.807111 O\n0.438495 0.163056 0.192889 O\n0.061505 0.663056 0.192889 O\n0.938495 0.336944 0.807111 O\n0.822158 0.532141 0.571143 O\n0.177842 0.467859 0.428857 O\n0.322158 0.967859 0.428857 O\n0.677842 0.032141 0.571143 O\n0.535517 0.881099 0.201652 O\n0.464483 0.118901 0.798348 O\n0.035517 0.618901 0.798348 O\n0.964483 0.381099 0.201652 O\n0.605374 0.714853 0.400062 O\n0.394626 0.285147 0.599938 O\n0.105374 0.785147 0.599938 O\n0.894626 0.214853 0.400062 O\n0.705510 0.753721 0.610484 O\n0.294490 0.246279 0.389516 O\n0.205510 0.746279 0.389516 O\n0.794490 0.253721 0.610484 O\n0.975808 0.949483 0.369692 O\n0.024192 0.050517 0.630308 O\n0.475808 0.550517 0.630308 O\n0.524192 0.449483 0.369692 O\n0.392011 0.799783 0.031928 O\n0.607989 0.200217 0.968072 O\n0.892011 0.700217 0.968072 O\n0.107989 0.299783 0.031928 O\n0.295327 0.524245 0.121015 O\n0.704673 0.475755 0.878985 O\n0.795327 0.975755 0.878985 O\n0.204673 0.024245 0.121015 O\n0.700371 0.631319 0.189931 O\n0.299629 0.368681 0.810069 O\n0.200371 0.868681 0.810069 O\n0.799629 0.131319 0.189931 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"Nd",
"Se",
"O"
],
"chemical_system": "Na-Nd-O-Se",
"density": 3.7515766565518702,
"density_atomic": 0.06519593448095265,
"volume": 858.9492649478121,
"volume_molar": 9.23698817716832,
"formula_full": "Na4 Nd4 Se8 O40",
"formula_reduced": "NaNd(SeO5)2",
"formula_anonymous": "ABC2D10",
"energy": -329.20135353,
"energy_per_atom": -5.8785955987500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.72135353,
"band_gap": 0.6589,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9880181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.376000Z",
"spacegroup": 14
},
{
"id": "mp-759992",
"created_at": "2022-09-04T14:44:10.402018Z",
"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n5.984980 0.000000 0.000000\n0.000000 9.836596 0.000000\n0.000000 0.063026 14.590301\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.000000 0.215795 0.480419 Mn\n0.000000 0.216608 0.812811 Mn\n0.500000 0.284208 0.646277 Mn\n0.500000 0.284757 0.977811 Mn\n0.000000 0.221853 0.152367 Fe\n0.500000 0.274076 0.319294 Fe\n0.000000 0.726235 0.010515 Fe\n0.000000 0.728671 0.343849 Fe\n0.000000 0.729778 0.676149 Co\n0.500000 0.772782 0.842539 Co\n0.500000 0.770386 0.510998 Co\n0.500000 0.774900 0.176316 Co\n0.500000 0.098605 0.805590 P\n0.500000 0.097916 0.137738 P\n0.500000 0.096038 0.473414 P\n0.000000 0.399578 0.305969 P\n0.000000 0.401289 0.971167 P\n0.000000 0.402294 0.639417 P\n0.500000 0.600933 0.361827 P\n0.500000 0.599970 0.028039 P\n0.500000 0.600021 0.696245 P\n0.000000 0.901665 0.529686 P\n0.000000 0.901892 0.196017 P\n0.000000 0.900773 0.861080 P\n0.000000 0.054957 0.553099 O\n0.000000 0.053195 0.219370 O\n0.000000 0.053529 0.882897 O\n0.500000 0.118207 0.241689 O\n0.500000 0.118483 0.577067 O\n0.500000 0.118502 0.909814 O\n0.299279 0.169912 0.756561 O\n0.700721 0.169912 0.756561 O\n0.295369 0.167635 0.091189 O\n0.704631 0.167635 0.091189 O\n0.302296 0.170526 0.422902 O\n0.697704 0.170526 0.422902 O\n0.798923 0.325701 0.258181 O\n0.201077 0.325701 0.258181 O\n0.798737 0.328748 0.923044 O\n0.201263 0.328748 0.923044 O\n0.799493 0.330377 0.590572 O\n0.200507 0.330377 0.590572 O\n0.000000 0.379730 0.074917 O\n0.000000 0.379083 0.410740 O\n0.000000 0.381800 0.743764 O\n0.500000 0.448500 0.382390 O\n0.500000 0.447154 0.050216 O\n0.500000 0.446475 0.717706 O\n0.000000 0.551370 0.286256 O\n0.000000 0.553468 0.949374 O\n0.000000 0.556525 0.620656 O\n0.500000 0.625156 0.257429 O\n0.500000 0.622570 0.591219 O\n0.500000 0.624006 0.923492 O\n0.298172 0.673629 0.410568 O\n0.701828 0.673629 0.410568 O\n0.297484 0.671240 0.076202 O\n0.702516 0.671240 0.076202 O\n0.297831 0.670471 0.744322 O\n0.702169 0.670471 0.744322 O\n0.798391 0.830256 0.579194 O\n0.201609 0.830256 0.579194 O\n0.799994 0.828024 0.245693 O\n0.200006 0.828024 0.245693 O\n0.799187 0.830024 0.910422 O\n0.200813 0.830024 0.910422 O\n0.000000 0.878183 0.756561 O\n0.000000 0.880692 0.092434 O\n0.000000 0.883885 0.425959 O\n0.500000 0.944221 0.786752 O\n0.500000 0.943278 0.454017 O\n0.500000 0.942603 0.118444 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mn-O-P",
"density": 3.5155696039186988,
"density_atomic": 0.08382251874822344,
"volume": 858.957724907616,
"volume_molar": 7.1843948976153085,
"formula_full": "Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -564.57195768,
"energy_per_atom": -7.84127719,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.34795768,
"band_gap": 0.2765999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.764000Z",
"spacegroup": 6
},
{
"id": "mp-1096714",
"created_at": "2022-09-04T14:46:10.503895Z",
"structure_string": "Zr1 Cr1 Tc2\n1.0\n-4.655429 5.660777 8.148627\n4.655429 -5.660777 8.148627\n4.655429 5.660777 -8.148627\nZr Cr Tc\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.250490 0.250490 Tc\n0.000000 0.749510 0.749510 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"Tc"
],
"chemical_system": "Cr-Tc-Zr",
"density": 0.6557684089451955,
"density_atomic": 0.004656716587246977,
"volume": 858.9743277386732,
"volume_molar": 129.32160777171654,
"formula_full": "Zr1 Cr1 Tc2",
"formula_reduced": "ZrCrTc2",
"formula_anonymous": "ABC2",
"energy": -23.37442488,
"energy_per_atom": -5.84360622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.37442488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7607424,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.096000Z",
"spacegroup": 71
},
{
"id": "mp-1194982",
"created_at": "2022-09-04T14:45:58.308720Z",
"structure_string": "Na12 Fe4 S8 O32 F8\n1.0\n6.739688 0.000000 0.000000\n0.000000 8.949334 0.000000\n0.000000 0.000000 14.241804\nNa Fe S O F\n12 4 8 32 8\ndirect\n0.521016 0.665999 0.904055 Na\n0.021016 0.834001 0.595945 Na\n0.478984 0.165999 0.595945 Na\n0.978984 0.334001 0.904055 Na\n0.478984 0.334001 0.095945 Na\n0.978984 0.165999 0.404055 Na\n0.521016 0.834001 0.404055 Na\n0.021016 0.665999 0.095945 Na\n0.750000 0.000000 0.048349 Na\n0.250000 0.500000 0.451651 Na\n0.250000 0.000000 0.951651 Na\n0.750000 0.500000 0.548349 Na\n0.750000 0.000000 0.804846 Fe\n0.250000 0.500000 0.695154 Fe\n0.250000 0.000000 0.195154 Fe\n0.750000 0.500000 0.304846 Fe\n0.003791 0.693234 0.856377 S\n0.503791 0.806766 0.643623 S\n0.996209 0.193234 0.643623 S\n0.496209 0.306766 0.856377 S\n0.996209 0.306766 0.143623 S\n0.496209 0.193234 0.356377 S\n0.003791 0.806766 0.356377 S\n0.503791 0.693234 0.143623 S\n0.447836 0.442933 0.797286 O\n0.947836 0.057067 0.702714 O\n0.552164 0.942933 0.702714 O\n0.052164 0.557067 0.797286 O\n0.552164 0.557067 0.202714 O\n0.052164 0.942933 0.297286 O\n0.447836 0.057067 0.297286 O\n0.947836 0.442933 0.202714 O\n0.186423 0.766569 0.888193 O\n0.686423 0.733431 0.611807 O\n0.813577 0.266569 0.611807 O\n0.313577 0.233431 0.888193 O\n0.813577 0.233431 0.111807 O\n0.313577 0.266569 0.388193 O\n0.186423 0.733431 0.388193 O\n0.686423 0.766569 0.111807 O\n0.880820 0.639667 0.935230 O\n0.380820 0.860333 0.564770 O\n0.119180 0.139667 0.564770 O\n0.619180 0.360333 0.935230 O\n0.119180 0.360333 0.064770 O\n0.619180 0.139667 0.435230 O\n0.880820 0.860333 0.435230 O\n0.380820 0.639667 0.064770 O\n0.384578 0.705154 0.706341 O\n0.884578 0.794846 0.793659 O\n0.615422 0.205154 0.793659 O\n0.115422 0.294846 0.706341 O\n0.615422 0.294846 0.293659 O\n0.115422 0.205154 0.206341 O\n0.384578 0.794846 0.206341 O\n0.884578 0.705154 0.293659 O\n0.576730 0.927915 0.904463 F\n0.076730 0.572085 0.595537 F\n0.423270 0.427915 0.595537 F\n0.923270 0.072085 0.904463 F\n0.423270 0.072085 0.095537 F\n0.923270 0.427915 0.404463 F\n0.576730 0.572085 0.404463 F\n0.076730 0.927915 0.095537 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Na",
"Fe",
"S",
"O",
"F"
],
"chemical_system": "F-Fe-Na-O-S",
"density": 2.7445048990465115,
"density_atomic": 0.07450483553780798,
"volume": 859.004647658376,
"volume_molar": 8.082885783895227,
"formula_full": "Na12 Fe4 S8 O32 F8",
"formula_reduced": "Na3FeS2(O4F)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -400.06335202,
"energy_per_atom": -6.2509898753125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.35935202,
"band_gap": 2.5691,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0001811,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.683000Z",
"spacegroup": 60
},
{
"id": "mp-1232084",
"created_at": "2022-09-04T14:42:25.581019Z",
"structure_string": "Tm8 Mg4 Se16\n1.0\n-7.391966 0.000000 0.000000\n-0.001324 -8.562527 0.000000\n1.272413 2.166268 13.572056\nTm Mg Se\n8 4 16\ndirect\n0.863566 0.300287 0.700207 Tm\n0.136434 0.699713 0.299793 Tm\n0.758410 0.125610 0.000431 Tm\n0.241590 0.874390 0.999569 Tm\n0.631500 0.444952 0.298688 Tm\n0.368500 0.555048 0.701312 Tm\n0.631679 0.954693 0.301274 Tm\n0.368321 0.045307 0.698726 Tm\n0.867452 0.800669 0.702521 Mg\n0.132548 0.199331 0.297479 Mg\n0.751164 0.623911 0.997690 Mg\n0.248836 0.376089 0.002310 Mg\n0.902947 0.352690 0.896271 Se\n0.097053 0.647310 0.103729 Se\n0.894573 0.845360 0.891831 Se\n0.105427 0.154640 0.108169 Se\n0.823414 0.219172 0.375234 Se\n0.176586 0.780828 0.624766 Se\n0.811235 0.718982 0.377011 Se\n0.188765 0.281018 0.622989 Se\n0.693038 0.023691 0.625017 Se\n0.306962 0.976309 0.374983 Se\n0.692108 0.539053 0.625859 Se\n0.307892 0.460947 0.374141 Se\n0.602682 0.898504 0.104512 Se\n0.397318 0.101496 0.895488 Se\n0.598124 0.404444 0.102634 Se\n0.401876 0.595556 0.897366 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tm",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Tm",
"density": 5.242516684090669,
"density_atomic": 0.03259496160622742,
"volume": 859.0284700519625,
"volume_molar": 18.475679869644154,
"formula_full": "Tm8 Mg4 Se16",
"formula_reduced": "Tm2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -147.67969612,
"energy_per_atom": -5.274274861428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.12769612,
"band_gap": 2.2639,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.096000Z",
"spacegroup": 2
},
{
"id": "mp-1192754",
"created_at": "2022-09-04T14:40:56.086780Z",
"structure_string": "Cs4 Ba4 V4 S16\n1.0\n6.958903 0.000000 0.000000\n0.000000 10.156130 0.000000\n0.000000 0.000000 12.154796\nCs Ba V S\n4 4 4 16\ndirect\n0.250000 0.866873 0.933549 Cs\n0.250000 0.633127 0.433549 Cs\n0.750000 0.133127 0.066451 Cs\n0.750000 0.366873 0.566451 Cs\n0.250000 0.405204 0.850495 Ba\n0.250000 0.094796 0.350495 Ba\n0.750000 0.594796 0.149505 Ba\n0.750000 0.905204 0.649505 Ba\n0.250000 0.119086 0.669420 V\n0.250000 0.380914 0.169420 V\n0.750000 0.880914 0.330580 V\n0.750000 0.619086 0.830580 V\n0.498789 0.131955 0.774292 S\n0.001211 0.368045 0.274292 S\n0.998789 0.868045 0.225708 S\n0.501211 0.631955 0.725708 S\n0.501211 0.868045 0.225708 S\n0.998789 0.631955 0.725708 S\n0.001211 0.131955 0.774292 S\n0.498789 0.368045 0.274292 S\n0.250000 0.287617 0.560755 S\n0.250000 0.212383 0.060755 S\n0.750000 0.712383 0.439245 S\n0.750000 0.787617 0.939245 S\n0.250000 0.937258 0.577572 S\n0.250000 0.562742 0.077572 S\n0.750000 0.062742 0.422428 S\n0.750000 0.437258 0.922428 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cs",
"Ba",
"V",
"S"
],
"chemical_system": "Ba-Cs-S-V",
"density": 3.4750275968234,
"density_atomic": 0.03259427481213153,
"volume": 859.0465706443161,
"volume_molar": 18.476069170769126,
"formula_full": "Cs4 Ba4 V4 S16",
"formula_reduced": "CsBaVS4",
"formula_anonymous": "ABCD4",
"energy": -160.86400039,
"energy_per_atom": -5.745142871071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.81600039,
"band_gap": 1.3334,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.759000Z",
"spacegroup": 62
},
{
"id": "mp-559128",
"created_at": "2022-09-04T14:40:01.499532Z",
"structure_string": "Ca8 Te8 C8 O40\n1.0\n7.128911 0.000000 0.000000\n0.000000 10.705113 0.000000\n0.000000 0.000000 11.256974\nCa Te C O\n8 8 8 40\ndirect\n0.015440 0.490037 0.172076 Ca\n0.015440 0.990037 0.327924 Ca\n0.515440 0.009963 0.172076 Ca\n0.515440 0.509963 0.327924 Ca\n0.484560 0.990037 0.827924 Ca\n0.484560 0.490037 0.672076 Ca\n0.984560 0.509963 0.827924 Ca\n0.984560 0.009963 0.672076 Ca\n0.403492 0.631880 0.016328 Te\n0.096508 0.131880 0.983672 Te\n0.403492 0.131880 0.483672 Te\n0.596508 0.368120 0.983672 Te\n0.903492 0.368120 0.483672 Te\n0.903492 0.868120 0.016328 Te\n0.096508 0.631880 0.516328 Te\n0.596508 0.868120 0.516328 Te\n0.263459 0.256422 0.739535 C\n0.736541 0.243578 0.239535 C\n0.236541 0.256422 0.239535 C\n0.763459 0.243578 0.739535 C\n0.736541 0.743578 0.260465 C\n0.763459 0.743578 0.760465 C\n0.236541 0.756422 0.260465 C\n0.263459 0.756422 0.760465 C\n0.018864 0.474199 0.609248 O\n0.355594 0.275161 0.640515 O\n0.518864 0.525801 0.890752 O\n0.644406 0.224839 0.140515 O\n0.725560 0.649709 0.694363 O\n0.156473 0.578362 0.997800 O\n0.225560 0.850291 0.694363 O\n0.981136 0.025801 0.109248 O\n0.725560 0.149709 0.805637 O\n0.355594 0.775161 0.859485 O\n0.781296 0.857440 0.229297 O\n0.855594 0.724839 0.859485 O\n0.343527 0.578362 0.497800 O\n0.225560 0.350291 0.805637 O\n0.855594 0.224839 0.640515 O\n0.144406 0.275161 0.140515 O\n0.644406 0.724839 0.359485 O\n0.774440 0.149709 0.305637 O\n0.018864 0.974199 0.890752 O\n0.781296 0.357440 0.270703 O\n0.281296 0.142560 0.270703 O\n0.843527 0.421638 0.002200 O\n0.218704 0.642560 0.729297 O\n0.718704 0.357440 0.770703 O\n0.656473 0.921638 0.997800 O\n0.274440 0.350291 0.305637 O\n0.774440 0.649709 0.194363 O\n0.481136 0.474199 0.109248 O\n0.274440 0.850291 0.194363 O\n0.656473 0.421638 0.502200 O\n0.218704 0.142560 0.770703 O\n0.156473 0.078362 0.502200 O\n0.981136 0.525801 0.390752 O\n0.343527 0.078362 0.002200 O\n0.281296 0.642560 0.229297 O\n0.843527 0.921638 0.497800 O\n0.718704 0.857440 0.729297 O\n0.481136 0.974199 0.390752 O\n0.518864 0.025801 0.609248 O\n0.144406 0.775161 0.359485 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Te",
"C",
"O"
],
"chemical_system": "C-Ca-O-Te",
"density": 4.015605198980926,
"density_atomic": 0.07449787109019224,
"volume": 859.0849518708691,
"volume_molar": 8.08364141400656,
"formula_full": "Ca8 Te8 C8 O40",
"formula_reduced": "CaTeCO5",
"formula_anonymous": "ABCD5",
"energy": -456.32550574,
"energy_per_atom": -7.1300860271875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.84550574,
"band_gap": 3.7337,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.950000Z",
"spacegroup": 61
},
{
"id": "mp-1216088",
"created_at": "2022-09-04T14:40:16.400341Z",
"structure_string": "Zn8 P18 N36 Cl3\n1.0\n4.169286 13.090959 0.000000\n-4.169286 13.090959 0.000000\n0.000000 2.582430 7.869971\nZn P N Cl\n8 18 36 3\ndirect\n0.881195 0.903886 0.428933 Zn\n0.896298 0.217602 0.112460 Zn\n0.242000 0.545404 0.786484 Zn\n0.570750 0.880788 0.453125 Zn\n0.096114 0.118805 0.571067 Zn\n0.782398 0.103702 0.887540 Zn\n0.119212 0.429250 0.546875 Zn\n0.454596 0.758000 0.213516 Zn\n0.167401 0.833915 0.749860 P\n0.497072 0.170519 0.416182 P\n0.834938 0.500375 0.082582 P\n0.916941 0.083059 0.500000 P\n0.250702 0.416867 0.167868 P\n0.583133 0.749298 0.832132 P\n0.083298 0.751305 0.083851 P\n0.414949 0.085527 0.755408 P\n0.748448 0.417619 0.417385 P\n0.748674 0.916762 0.165141 P\n0.083238 0.251326 0.834859 P\n0.417157 0.582843 0.500000 P\n0.499625 0.165062 0.917418 P\n0.829481 0.502928 0.583818 P\n0.166085 0.832599 0.250140 P\n0.582381 0.251552 0.582615 P\n0.914473 0.585051 0.244592 P\n0.248695 0.916702 0.916149 P\n0.996372 0.945616 0.389317 N\n0.340245 0.274904 0.060252 N\n0.665785 0.613139 0.720547 N\n0.904716 0.855330 0.204826 N\n0.239986 0.184744 0.868154 N\n0.575926 0.515139 0.534214 N\n0.633660 0.125517 0.481785 N\n0.960459 0.466936 0.144713 N\n0.291021 0.801440 0.815711 N\n0.609227 0.000441 0.334679 N\n0.943883 0.331195 0.002692 N\n0.274473 0.667875 0.666578 N\n0.180932 0.577047 0.034913 N\n0.516227 0.909821 0.701656 N\n0.854853 0.238929 0.366332 N\n0.461364 0.298731 0.760247 N\n0.792913 0.633664 0.425886 N\n0.127927 0.967595 0.096424 N\n0.054384 0.003628 0.610683 N\n0.386861 0.334215 0.279453 N\n0.725096 0.659755 0.939748 N\n0.484861 0.424074 0.465786 N\n0.815256 0.760014 0.131846 N\n0.144670 0.095284 0.795174 N\n0.198560 0.708979 0.184289 N\n0.533064 0.039541 0.855287 N\n0.874483 0.366340 0.518215 N\n0.668805 0.056117 0.997308 N\n0.999559 0.390773 0.665321 N\n0.332125 0.725527 0.333422 N\n0.761071 0.145147 0.633668 N\n0.090179 0.483773 0.298344 N\n0.422953 0.819068 0.965087 N\n0.032405 0.872073 0.903576 N\n0.366336 0.207087 0.574114 N\n0.701269 0.538636 0.239753 N\n0.017563 0.658337 0.647109 Cl\n0.341663 0.982437 0.352891 Cl\n0.695316 0.304684 0.000000 Cl\n",
"nsites": 65,
"nelements": 4,
"elements": [
"Zn",
"P",
"N",
"Cl"
],
"chemical_system": "Cl-N-P-Zn",
"density": 3.2693327455886085,
"density_atomic": 0.07566187141048812,
"volume": 859.0852801849917,
"volume_molar": 7.95928074172009,
"formula_full": "Zn8 P18 N36 Cl3",
"formula_reduced": "Zn8P18(N12Cl)3",
"formula_anonymous": "A3B8C18D36",
"energy": -437.84932212,
"energy_per_atom": -6.736143417230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -436.00732212,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1682317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.676000Z",
"spacegroup": 5
},
{
"id": "mp-1229173",
"created_at": "2022-09-04T14:46:00.259698Z",
"structure_string": "Ba12 Sm4 Al3 Co5 O30\n1.0\n7.113381 0.000000 0.000000\n-0.128634 11.764050 0.000000\n-0.139679 -5.843717 10.266365\nBa Sm Al Co O\n12 4 3 5 30\ndirect\n0.998837 0.664155 0.340048 Ba\n0.515894 0.336609 0.665476 Ba\n0.499940 0.996536 0.997163 Ba\n0.011635 0.996977 0.998522 Ba\n0.320806 0.342315 0.174335 Ba\n0.331151 0.824081 0.649461 Ba\n0.325002 0.830136 0.183494 Ba\n0.827292 0.650591 0.823580 Ba\n0.823755 0.175474 0.344547 Ba\n0.826283 0.181756 0.827692 Ba\n0.659761 0.955502 0.479318 Ba\n0.157235 0.477514 0.953032 Ba\n0.655435 0.524167 0.041947 Sm\n0.649150 0.521068 0.478788 Sm\n0.163728 0.047922 0.522823 Sm\n0.144533 0.478530 0.520785 Sm\n0.334862 0.635769 0.813918 Al\n0.322189 0.186608 0.361003 Al\n0.330674 0.182963 0.822156 Al\n0.459491 0.662218 0.335698 Co\n0.975384 0.339694 0.666159 Co\n0.814798 0.354152 0.179871 Co\n0.839454 0.825318 0.645494 Co\n0.829655 0.825240 0.181938 Co\n0.429332 0.074869 0.400004 O\n0.476878 0.321549 0.928296 O\n0.460954 0.600443 0.670537 O\n0.445606 0.069379 0.679927 O\n0.457620 0.330029 0.399725 O\n0.474684 0.602452 0.920852 O\n0.984956 0.927795 0.603845 O\n0.926918 0.668180 0.057995 O\n0.948958 0.402523 0.338697 O\n0.981589 0.936060 0.328551 O\n0.961081 0.662567 0.595476 O\n0.920614 0.404860 0.071551 O\n0.312579 0.829742 0.417187 O\n0.337318 0.586435 0.176116 O\n0.319146 0.579640 0.421601 O\n0.843466 0.182304 0.587660 O\n0.813244 0.412944 0.827216 O\n0.823015 0.417690 0.579857 O\n0.637156 0.491408 0.257881 O\n0.650467 0.735689 0.502505 O\n0.656228 0.739591 0.240391 O\n0.153134 0.505374 0.738385 O\n0.148161 0.251981 0.486275 O\n0.158515 0.236079 0.743129 O\n0.239781 0.793649 0.895665 O\n0.243197 0.109909 0.197547 O\n0.232614 0.114743 0.912311 O\n0.746217 0.184580 0.105214 O\n0.736388 0.897373 0.803520 O\n0.739042 0.914870 0.104836 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Ba",
"Sm",
"Al",
"Co",
"O"
],
"chemical_system": "Al-Ba-Co-O-Sm",
"density": 6.001433488872075,
"density_atomic": 0.06285562178139625,
"volume": 859.1116986767712,
"volume_molar": 9.580910329618929,
"formula_full": "Ba12 Sm4 Al3 Co5 O30",
"formula_reduced": "Ba12Sm4Al3(CoO6)5",
"formula_anonymous": "A3B4C5D12E30",
"energy": -390.50550119,
"energy_per_atom": -7.231583355370371,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.70550119,
"band_gap": 0.6442999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0003916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.628000Z",
"spacegroup": 1
}
]
}