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=band_gap&page=10364",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10362",
"results": [
{
"id": "mp-774527",
"created_at": "2022-09-04T14:43:24.027044Z",
"structure_string": "Na4 Ti24 O50\n1.0\n7.522137 0.000000 0.000000\n-3.761037 9.378842 0.000000\n-0.000171 -4.004386 14.099316\nNa Ti O\n4 24 50\ndirect\n0.897365 0.294949 0.041649 Na\n0.510443 0.020624 0.493354 Na\n0.102951 0.705771 0.958801 Na\n0.601710 0.703513 0.959533 Na\n0.495179 0.991186 0.123799 Ti\n0.996089 0.991347 0.123487 Ti\n0.842734 0.684351 0.175409 Ti\n0.342393 0.685290 0.176078 Ti\n0.735115 0.967886 0.293093 Ti\n0.232554 0.967126 0.293595 Ti\n0.695779 0.393956 0.239414 Ti\n0.198420 0.394441 0.239113 Ti\n0.089408 0.678879 0.352353 Ti\n0.590028 0.679917 0.352969 Ti\n0.431401 0.363125 0.406388 Ti\n0.931937 0.363279 0.405820 Ti\n0.568895 0.637352 0.593320 Ti\n0.068028 0.636325 0.592925 Ti\n0.410197 0.321469 0.647571 Ti\n0.910866 0.321011 0.647466 Ti\n0.803499 0.606524 0.758916 Ti\n0.303469 0.607066 0.758877 Ti\n0.265140 0.031602 0.705569 Ti\n0.766473 0.032049 0.706592 Ti\n0.657258 0.315303 0.823885 Ti\n0.158021 0.316032 0.824541 Ti\n0.507380 0.016061 0.878130 Ti\n0.008460 0.015702 0.878153 Ti\n0.379450 0.760755 0.075013 O\n0.881195 0.760434 0.074552 O\n0.243722 0.987710 0.157199 O\n0.743136 0.985884 0.156857 O\n0.994565 0.997441 0.999641 O\n0.502804 0.997512 0.999774 O\n0.752737 0.481210 0.136394 O\n0.228990 0.481825 0.136433 O\n0.109739 0.719907 0.217880 O\n0.609014 0.717156 0.216955 O\n0.963550 0.926981 0.258254 O\n0.463959 0.927677 0.258140 O\n0.607663 0.203374 0.175807 O\n0.095635 0.203345 0.175743 O\n0.966536 0.433089 0.279420 O\n0.466611 0.433145 0.279118 O\n0.822104 0.644692 0.317710 O\n0.321579 0.642405 0.317241 O\n0.200722 0.878609 0.396997 O\n0.678274 0.879232 0.396879 O\n0.186526 0.372544 0.377647 O\n0.686935 0.374258 0.378085 O\n0.333017 0.156441 0.365478 O\n0.823774 0.156453 0.365398 O\n0.552840 0.607063 0.461268 O\n0.054148 0.606951 0.461012 O\n0.447521 0.392869 0.538848 O\n0.945415 0.392978 0.538605 O\n0.668921 0.842861 0.635472 O\n0.173292 0.842464 0.635169 O\n0.813465 0.626877 0.621897 O\n0.312897 0.625810 0.621647 O\n0.322550 0.122046 0.602526 O\n0.799457 0.121949 0.602747 O\n0.678651 0.357835 0.683061 O\n0.178203 0.356110 0.682938 O\n0.033822 0.567391 0.721149 O\n0.533638 0.567365 0.721350 O\n0.897615 0.794554 0.826346 O\n0.397244 0.794711 0.826412 O\n0.536051 0.072898 0.741439 O\n0.036982 0.073600 0.740773 O\n0.390710 0.282315 0.783159 O\n0.891636 0.282948 0.782191 O\n0.761397 0.520829 0.865198 O\n0.259363 0.521410 0.865410 O\n0.255286 0.010956 0.841933 O\n0.754856 0.009444 0.841465 O\n0.629219 0.235209 0.922230 O\n0.105835 0.235221 0.922535 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 3.4068079318764073,
"density_atomic": 0.07841625544623594,
"volume": 994.6917199263445,
"volume_molar": 7.679709679747363,
"formula_full": "Na4 Ti24 O50",
"formula_reduced": "Na2Ti12O25",
"formula_anonymous": "A2B12C25",
"energy": -706.8932181800001,
"energy_per_atom": -9.062733566410257,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -672.54321818,
"band_gap": 2.7649,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.908000Z",
"spacegroup": 1
},
{
"id": "mp-1176612",
"created_at": "2022-09-04T14:45:17.422423Z",
"structure_string": "Li6 Ni6 B6 O18\n1.0\n0.000926 -0.000343 6.267840\n8.076778 -0.003673 3.135180\n-4.041665 6.989819 -0.000951\nLi Ni B O\n6 6 6 18\ndirect\n0.815105 0.369768 0.327439 Li\n0.315121 0.369746 0.327427 Li\n0.664111 0.671832 0.041857 Li\n0.164091 0.671867 0.041870 Li\n0.520982 0.958131 0.630060 Li\n0.020929 0.958148 0.630065 Li\n0.604333 0.291553 0.951534 Ni\n0.225929 0.048128 0.340058 Ni\n0.919912 0.660189 0.708014 Ni\n0.104425 0.291546 0.951520 Ni\n0.725898 0.048249 0.339773 Ni\n0.419577 0.660461 0.707994 Ni\n0.083255 0.333574 0.667136 B\n0.583198 0.333666 0.667087 B\n0.000067 0.999814 0.999823 B\n0.500097 0.999744 0.999810 B\n0.916565 0.666849 0.333372 B\n0.416580 0.666764 0.333308 B\n0.940609 0.118833 0.922362 O\n0.440649 0.118740 0.922353 O\n0.961379 0.077371 0.196513 O\n0.461249 0.077321 0.196503 O\n0.598502 0.802945 0.880551 O\n0.098327 0.803020 0.880593 O\n0.176852 0.146227 0.628257 O\n0.676773 0.146314 0.628125 O\n0.009208 0.481917 0.854551 O\n0.509148 0.481968 0.854534 O\n0.063949 0.372026 0.518596 O\n0.563850 0.372236 0.518608 O\n0.016149 0.467671 0.230173 O\n0.516153 0.467585 0.230087 O\n0.868505 0.763010 0.532569 O\n0.368505 0.762970 0.532492 O\n0.864996 0.769947 0.237518 O\n0.365021 0.769869 0.237466 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Ni",
"B",
"O"
],
"chemical_system": "B-Li-Ni-O",
"density": 3.504973435329888,
"density_atomic": 0.10176872122750368,
"volume": 353.7432677327458,
"volume_molar": 5.917477086636003,
"formula_full": "Li6 Ni6 B6 O18",
"formula_reduced": "LiNiBO3",
"formula_anonymous": "ABCD3",
"energy": -252.93897718,
"energy_per_atom": -7.026082699444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.32697718000003,
"band_gap": 2.7649,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.988000Z",
"spacegroup": 174
},
{
"id": "mp-766704",
"created_at": "2022-09-04T14:44:18.063390Z",
"structure_string": "Li12 Cr4 P4 C4 O28\n1.0\n6.476109 0.000000 0.000000\n0.000000 9.512099 0.000000\n0.000000 4.421042 8.949960\nLi Cr P C O\n12 4 4 4 28\ndirect\n0.242227 0.109975 0.558830 Li\n0.257773 0.109975 0.058830 Li\n0.478444 0.294754 0.736559 Li\n0.021556 0.294754 0.236559 Li\n0.744425 0.356101 0.933927 Li\n0.755575 0.356101 0.433927 Li\n0.244425 0.643899 0.566073 Li\n0.255575 0.643899 0.066073 Li\n0.978444 0.705246 0.763441 Li\n0.521556 0.705246 0.263441 Li\n0.742227 0.890025 0.941170 Li\n0.757773 0.890025 0.441170 Li\n0.985704 0.259011 0.746542 Cr\n0.514296 0.259011 0.246542 Cr\n0.485704 0.740989 0.753458 Cr\n0.014296 0.740989 0.253458 Cr\n0.249272 0.411312 0.932699 P\n0.250728 0.411312 0.432699 P\n0.749272 0.588688 0.567301 P\n0.750728 0.588688 0.067301 P\n0.747312 0.038349 0.627838 C\n0.752688 0.038349 0.127838 C\n0.247312 0.961651 0.872162 C\n0.252688 0.961651 0.372162 C\n0.756615 0.062510 0.991476 O\n0.743385 0.062510 0.491476 O\n0.229688 0.106196 0.762955 O\n0.765492 0.151984 0.665031 O\n0.270312 0.106196 0.262955 O\n0.734508 0.151984 0.165031 O\n0.059125 0.315168 0.922649 O\n0.438342 0.313015 0.930260 O\n0.061658 0.313015 0.430260 O\n0.440875 0.315168 0.422649 O\n0.748845 0.420742 0.700530 O\n0.260538 0.425952 0.581225 O\n0.751155 0.420742 0.200530 O\n0.239462 0.425952 0.081225 O\n0.760538 0.574048 0.918775 O\n0.248845 0.579258 0.799470 O\n0.739462 0.574048 0.418775 O\n0.251155 0.579258 0.299470 O\n0.938342 0.686985 0.569740 O\n0.559125 0.684832 0.577351 O\n0.940875 0.684832 0.077351 O\n0.561658 0.686985 0.069740 O\n0.265492 0.848016 0.834969 O\n0.729688 0.893804 0.737045 O\n0.234508 0.848016 0.334969 O\n0.770312 0.893804 0.237045 O\n0.256615 0.937490 0.508524 O\n0.243385 0.937490 0.008524 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-O-P",
"density": 2.744416276715914,
"density_atomic": 0.09431738209419901,
"volume": 551.3299759323818,
"volume_molar": 6.384974462061953,
"formula_full": "Li12 Cr4 P4 C4 O28",
"formula_reduced": "Li3CrPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -382.34225149,
"energy_per_atom": -7.352735605576924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.11025149,
"band_gap": 2.7651,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9992113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.028000Z",
"spacegroup": 14
},
{
"id": "mp-768872",
"created_at": "2022-09-04T14:42:13.043534Z",
"structure_string": "Li8 Cr6 Ga2 O16\n1.0\n5.140177 0.000000 0.000000\n1.709468 5.676629 0.000000\n2.564206 2.323035 10.111880\nLi Cr Ga O\n8 6 2 16\ndirect\n0.500427 0.312318 0.624929 Li\n0.499694 0.937737 0.874953 Li\n0.499573 0.687682 0.375071 Li\n0.500306 0.062263 0.125047 Li\n0.500042 0.812648 0.624898 Li\n0.500028 0.437266 0.875182 Li\n0.499958 0.187352 0.375102 Li\n0.499972 0.562734 0.124818 Li\n0.000016 0.125000 0.749974 Cr\n0.000000 0.500000 0.500000 Cr\n0.999984 0.875000 0.250026 Cr\n0.999925 0.250225 0.000026 Cr\n0.000000 0.000000 0.500000 Cr\n0.000075 0.749775 0.999974 Cr\n0.000044 0.624994 0.750013 Ga\n0.999956 0.375006 0.249987 Ga\n0.774378 0.713573 0.185479 O\n0.225633 0.536009 0.314410 O\n0.774367 0.463991 0.685590 O\n0.225622 0.286427 0.814521 O\n0.224117 0.911671 0.064755 O\n0.775883 0.088329 0.935245 O\n0.775690 0.838421 0.435438 O\n0.225746 0.661246 0.564739 O\n0.774335 0.213760 0.185562 O\n0.225664 0.036681 0.314455 O\n0.774336 0.963319 0.685545 O\n0.225665 0.786240 0.814438 O\n0.774156 0.588791 0.935449 O\n0.774254 0.338754 0.435261 O\n0.225844 0.411209 0.064551 O\n0.224310 0.161579 0.564562 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ga",
"O"
],
"chemical_system": "Cr-Ga-Li-O",
"density": 4.293777729033229,
"density_atomic": 0.1084549767715286,
"volume": 295.0533110842045,
"volume_molar": 5.552664284541088,
"formula_full": "Li8 Cr6 Ga2 O16",
"formula_reduced": "Li4Cr3GaO8",
"formula_anonymous": "AB3C4D8",
"energy": -234.54868091,
"energy_per_atom": -7.3296462784375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.56268091,
"band_gap": 2.7652,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 17.9986817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.395000Z",
"spacegroup": 2
},
{
"id": "mp-756354",
"created_at": "2022-09-04T14:43:15.180518Z",
"structure_string": "Sr2 Sc4 O8\n1.0\n1.605072 -5.270428 0.000000\n1.605072 5.270428 0.000000\n0.000000 0.000000 10.685600\nSr Sc O\n2 4 8\ndirect\n0.890066 0.109934 0.250000 Sr\n0.109934 0.890066 0.750000 Sr\n0.635548 0.364452 0.429438 Sc\n0.364452 0.635548 0.570562 Sc\n0.635548 0.364452 0.070562 Sc\n0.364452 0.635548 0.929438 Sc\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.737079 0.262921 0.604757 O\n0.564920 0.435080 0.250000 O\n0.435080 0.564920 0.750000 O\n0.262921 0.737079 0.395243 O\n0.737079 0.262921 0.895243 O\n0.262921 0.737079 0.104757 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Sc",
"O"
],
"chemical_system": "O-Sc-Sr",
"density": 4.436901901698158,
"density_atomic": 0.07743881946118585,
"volume": 180.78787999883093,
"volume_molar": 7.7766432932496325,
"formula_full": "Sr2 Sc4 O8",
"formula_reduced": "SrSc2O4",
"formula_anonymous": "AB2C4",
"energy": -120.26407549,
"energy_per_atom": -8.590291106428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.76807549,
"band_gap": 2.7653,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.420000Z",
"spacegroup": 63
},
{
"id": "mp-504510",
"created_at": "2022-09-04T14:42:16.014891Z",
"structure_string": "Mg1 V2 O6\n1.0\n1.767657 4.883666 0.000000\n-1.767657 4.883666 0.000000\n0.000000 1.958528 6.778190\nMg V O\n1 2 6\ndirect\n0.000000 0.000000 0.500000 Mg\n0.221345 0.221345 0.823387 V\n0.778655 0.778655 0.176613 V\n0.713059 0.713059 0.917388 O\n0.286941 0.286941 0.082612 O\n0.923815 0.923815 0.259563 O\n0.366871 0.366871 0.623140 O\n0.076185 0.076185 0.740437 O\n0.633129 0.633129 0.376860 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.1526443058393525,
"density_atomic": 0.07690504375772693,
"volume": 117.02743487608689,
"volume_molar": 7.830618728950315,
"formula_full": "Mg1 V2 O6",
"formula_reduced": "MgV2O6",
"formula_anonymous": "AB2C6",
"energy": -72.22637205000001,
"energy_per_atom": -8.02515245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.70437205,
"band_gap": 2.7654,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.290000Z",
"spacegroup": 12
},
{
"id": "mp-756852",
"created_at": "2022-09-04T14:41:58.896594Z",
"structure_string": "Tb4 Nb4 O16\n1.0\n5.386513 0.000000 0.000000\n0.000000 7.611893 0.000000\n0.000000 1.125027 7.590306\nTb Nb O\n4 4 16\ndirect\n0.279938 0.645418 0.608815 Tb\n0.220062 0.645418 0.108815 Tb\n0.779938 0.354582 0.891185 Tb\n0.720062 0.354582 0.391185 Tb\n0.767752 0.835127 0.811258 Nb\n0.732248 0.835127 0.311258 Nb\n0.267752 0.164873 0.688742 Nb\n0.232248 0.164873 0.188742 Nb\n0.102525 0.933929 0.689338 O\n0.397475 0.933929 0.189338 O\n0.627692 0.827759 0.562128 O\n0.872308 0.827759 0.062128 O\n0.499665 0.672020 0.880005 O\n0.990899 0.609718 0.828208 O\n0.000335 0.672020 0.380005 O\n0.509101 0.609718 0.328208 O\n0.490899 0.390282 0.671792 O\n0.999665 0.327980 0.619995 O\n0.009101 0.390282 0.171792 O\n0.500335 0.327980 0.119995 O\n0.127692 0.172241 0.937872 O\n0.372308 0.172241 0.437872 O\n0.602525 0.066071 0.810662 O\n0.897475 0.066071 0.310662 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tb",
"Nb",
"O"
],
"chemical_system": "Nb-O-Tb",
"density": 6.740651528897695,
"density_atomic": 0.07711725633935124,
"volume": 311.2143914247806,
"volume_molar": 7.809070298740691,
"formula_full": "Tb4 Nb4 O16",
"formula_reduced": "TbNbO4",
"formula_anonymous": "ABC4",
"energy": -222.54911698,
"energy_per_atom": -9.272879874166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.55711698,
"band_gap": 2.7655000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.106000Z",
"spacegroup": 14
},
{
"id": "mp-770454",
"created_at": "2022-09-04T14:47:57.569771Z",
"structure_string": "La4 Ti6 O18\n1.0\n6.053263 0.000000 0.000000\n0.000000 8.027509 0.000000\n0.000000 3.105878 8.195165\nLa Ti O\n4 6 18\ndirect\n0.249160 0.788136 0.747919 La\n0.750023 0.805581 0.107457 La\n0.250023 0.194419 0.892543 La\n0.749160 0.211864 0.252081 La\n0.250315 0.924240 0.312385 Ti\n0.750292 0.491663 0.829269 Ti\n0.521228 0.514856 0.493012 Ti\n0.021228 0.485144 0.506988 Ti\n0.250292 0.508337 0.170731 Ti\n0.750315 0.075760 0.687615 Ti\n0.753939 0.000210 0.522005 O\n0.005165 0.001687 0.183427 O\n0.492166 0.004322 0.179383 O\n0.749621 0.631111 0.948156 O\n0.252915 0.671292 0.414625 O\n0.742505 0.670354 0.417807 O\n0.014879 0.539591 0.710453 O\n0.484128 0.533653 0.712135 O\n0.254301 0.735050 0.035809 O\n0.754301 0.264950 0.964191 O\n0.984128 0.466347 0.287865 O\n0.514879 0.460409 0.289547 O\n0.242505 0.329646 0.582193 O\n0.752915 0.328708 0.585375 O\n0.249621 0.368889 0.051844 O\n0.992166 0.995678 0.820617 O\n0.505165 0.998313 0.816573 O\n0.253939 0.999790 0.477995 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"Ti",
"O"
],
"chemical_system": "La-O-Ti",
"density": 4.7153276351573945,
"density_atomic": 0.07031208634684082,
"volume": 398.22456500408003,
"volume_molar": 8.564872801944071,
"formula_full": "La4 Ti6 O18",
"formula_reduced": "La2Ti3O9",
"formula_anonymous": "A2B3C9",
"energy": -258.11878346,
"energy_per_atom": -9.218527980714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.75278346,
"band_gap": 2.7657000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.09e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.347000Z",
"spacegroup": 4
},
{
"id": "mp-17679",
"created_at": "2022-09-04T14:42:11.625697Z",
"structure_string": "Rb4 Nb4 P8 O32\n1.0\n12.213801 0.000000 0.000000\n0.000000 5.286460 0.000000\n0.000000 5.178279 12.209326\nRb Nb P O\n4 4 8 32\ndirect\n0.371691 0.298576 0.957115 Rb\n0.871691 0.701424 0.542885 Rb\n0.628309 0.701424 0.042885 Rb\n0.128309 0.298576 0.457115 Rb\n0.113149 0.081511 0.173735 Nb\n0.613149 0.918489 0.326265 Nb\n0.886851 0.918489 0.826265 Nb\n0.386851 0.081511 0.673735 Nb\n0.431070 0.381274 0.370572 P\n0.931070 0.618726 0.129428 P\n0.568930 0.618726 0.629428 P\n0.068930 0.381274 0.870572 P\n0.300799 0.593985 0.163478 P\n0.800799 0.406015 0.336522 P\n0.699201 0.406015 0.836522 P\n0.199201 0.593985 0.663478 P\n0.284339 0.407699 0.639479 O\n0.784339 0.592301 0.860521 O\n0.715661 0.592301 0.360521 O\n0.215661 0.407699 0.139479 O\n0.378961 0.961006 0.817214 O\n0.878961 0.038994 0.682786 O\n0.621039 0.038994 0.182786 O\n0.121039 0.961006 0.317214 O\n0.403403 0.635537 0.098062 O\n0.903403 0.364463 0.401938 O\n0.596597 0.364463 0.901938 O\n0.096597 0.635537 0.598062 O\n0.518305 0.335458 0.652520 O\n0.018305 0.664542 0.847480 O\n0.481695 0.664542 0.347480 O\n0.981695 0.335458 0.152520 O\n0.110748 0.233616 0.985025 O\n0.610748 0.766384 0.514975 O\n0.889252 0.766384 0.014975 O\n0.389252 0.233616 0.485025 O\n0.490034 0.784788 0.670344 O\n0.990034 0.215212 0.829656 O\n0.509966 0.215212 0.329656 O\n0.009966 0.784788 0.170344 O\n0.256279 0.864571 0.651858 O\n0.756279 0.135429 0.848142 O\n0.743721 0.135429 0.348142 O\n0.243721 0.864571 0.151858 O\n0.322466 0.435371 0.294871 O\n0.822466 0.564629 0.205129 O\n0.677534 0.564629 0.705129 O\n0.177534 0.435371 0.794871 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"P",
"O"
],
"chemical_system": "Nb-O-P-Rb",
"density": 3.1032964171644286,
"density_atomic": 0.060888287171178695,
"volume": 788.3289583274839,
"volume_molar": 9.890474900483921,
"formula_full": "Rb4 Nb4 P8 O32",
"formula_reduced": "RbNb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -381.54931273,
"energy_per_atom": -7.948944015208333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.56531273,
"band_gap": 2.7657000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016481,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.752000Z",
"spacegroup": 14
},
{
"id": "mp-1196639",
"created_at": "2022-09-04T14:42:49.462310Z",
"structure_string": "K8 Si16 B8 P8 H216 C72\n1.0\n0.000000 -14.273435 0.000000\n-15.390547 0.000000 6.400160\n0.055363 0.000000 -17.304860\nK Si B P H C\n8 16 8 8 216 72\ndirect\n0.929903 0.932670 0.087488 K\n0.570097 0.432670 0.587488 K\n0.070097 0.067330 0.912512 K\n0.429903 0.567330 0.412512 K\n0.816530 0.761772 0.808910 K\n0.683470 0.261772 0.308910 K\n0.183470 0.238228 0.191090 K\n0.316530 0.738228 0.691090 K\n0.774633 0.941465 0.290238 Si\n0.725367 0.441465 0.790238 Si\n0.225367 0.058535 0.709762 Si\n0.274633 0.558535 0.209762 Si\n0.887803 0.771403 0.188236 Si\n0.612197 0.271403 0.688236 Si\n0.112197 0.228597 0.811764 Si\n0.387803 0.728597 0.311764 Si\n0.128598 0.631620 0.779170 Si\n0.371402 0.131620 0.279170 Si\n0.871402 0.368380 0.220830 Si\n0.628598 0.868380 0.720830 Si\n0.329036 0.626944 0.850716 Si\n0.170964 0.126944 0.350716 Si\n0.670964 0.373056 0.149284 Si\n0.829036 0.873056 0.649284 Si\n0.763696 0.812865 0.994804 B\n0.736304 0.312865 0.494804 B\n0.236304 0.187135 0.005196 B\n0.263696 0.687135 0.505196 B\n0.094333 0.861722 0.917192 B\n0.405667 0.361722 0.417192 B\n0.905667 0.138278 0.082808 B\n0.594333 0.638278 0.582808 B\n0.721475 0.824339 0.105561 P\n0.778525 0.324339 0.605561 P\n0.278525 0.175661 0.894439 P\n0.221475 0.675661 0.394439 P\n0.204835 0.793241 0.919261 P\n0.295165 0.293241 0.419261 P\n0.795165 0.206759 0.080739 P\n0.704835 0.706759 0.580739 P\n0.704185 0.669248 0.076969 H\n0.795815 0.169248 0.576969 H\n0.295815 0.330752 0.923031 H\n0.204185 0.830752 0.423031 H\n0.604373 0.711213 0.043214 H\n0.895627 0.211213 0.543214 H\n0.395627 0.288787 0.956786 H\n0.104373 0.788787 0.456786 H\n0.621175 0.733503 0.152462 H\n0.878825 0.233503 0.652462 H\n0.378825 0.266497 0.847538 H\n0.121175 0.766497 0.347538 H\n0.585743 0.906986 0.184836 H\n0.914257 0.406986 0.684836 H\n0.414257 0.093014 0.815164 H\n0.085743 0.593014 0.315164 H\n0.573581 0.872179 0.073966 H\n0.926419 0.372179 0.573966 H\n0.426419 0.127821 0.926034 H\n0.073581 0.627821 0.426034 H\n0.645212 0.963712 0.129752 H\n0.854788 0.463712 0.629752 H\n0.354788 0.036288 0.870248 H\n0.145212 0.536288 0.370248 H\n0.810816 0.075125 0.260200 H\n0.689184 0.575125 0.760200 H\n0.189184 0.924875 0.739800 H\n0.310816 0.424875 0.239800 H\n0.740896 0.099792 0.352052 H\n0.759104 0.599792 0.852052 H\n0.259104 0.900208 0.647948 H\n0.240896 0.400208 0.147948 H\n0.687639 0.053066 0.251004 H\n0.812361 0.553066 0.751004 H\n0.312361 0.946934 0.748996 H\n0.187639 0.446934 0.248996 H\n0.604622 0.908935 0.313108 H\n0.895378 0.408935 0.813108 H\n0.395377 0.091065 0.686892 H\n0.104622 0.591065 0.186892 H\n0.658874 0.977377 0.407661 H\n0.841126 0.477377 0.907661 H\n0.341126 0.022623 0.592339 H\n0.158874 0.522623 0.092339 H\n0.683745 0.864014 0.364551 H\n0.816255 0.364014 0.864551 H\n0.316255 0.135986 0.635449 H\n0.183745 0.635986 0.135449 H\n0.895028 0.908902 0.382598 H\n0.604972 0.408902 0.882598 H\n0.104972 0.091098 0.617402 H\n0.395028 0.591098 0.117402 H\n0.850887 0.016386 0.427030 H\n0.649113 0.516386 0.927030 H\n0.149113 0.983614 0.572970 H\n0.350887 0.483614 0.072970 H\n0.937669 0.989264 0.347699 H\n0.562331 0.489264 0.847699 H\n0.062331 0.010736 0.652301 H\n0.437669 0.510736 0.152301 H\n0.861867 0.766487 0.331647 H\n0.638133 0.266487 0.831647 H\n0.138133 0.233513 0.668353 H\n0.361867 0.733513 0.168353 H\n0.912386 0.668831 0.259886 H\n0.587614 0.168831 0.759886 H\n0.087614 0.331169 0.740114 H\n0.412386 0.831169 0.240114 H\n0.790663 0.688775 0.254658 H\n0.709337 0.188775 0.754658 H\n0.209337 0.311225 0.745342 H\n0.290663 0.811225 0.245342 H\n0.840104 0.633505 0.064926 H\n0.659896 0.133505 0.564926 H\n0.159896 0.366495 0.935074 H\n0.340104 0.866495 0.435074 H\n0.959240 0.634705 0.093108 H\n0.540760 0.134705 0.593108 H\n0.040760 0.365295 0.906892 H\n0.459240 0.865295 0.406892 H\n0.922115 0.694179 0.032874 H\n0.577885 0.194179 0.532874 H\n0.077885 0.305821 0.967126 H\n0.422115 0.805821 0.467126 H\n0.040847 0.839923 0.169361 H\n0.459153 0.339923 0.669361 H\n0.959153 0.160077 0.830639 H\n0.540847 0.660077 0.330639 H\n0.058232 0.759427 0.210145 H\n0.441768 0.259427 0.710145 H\n0.941768 0.240573 0.789855 H\n0.558232 0.740573 0.289855 H\n0.019695 0.864721 0.277246 H\n0.480305 0.364721 0.777246 H\n0.980305 0.135279 0.722754 H\n0.519695 0.635279 0.222754 H\n0.701382 0.775060 0.945622 H\n0.798618 0.275060 0.445622 H\n0.298618 0.224940 0.054378 H\n0.201382 0.724940 0.554378 H\n0.837569 0.772520 0.976917 H\n0.662431 0.272520 0.476917 H\n0.162431 0.227480 0.023083 H\n0.337569 0.727480 0.523083 H\n0.773048 0.886922 0.996418 H\n0.726952 0.386922 0.496418 H\n0.226952 0.113078 0.003582 H\n0.273048 0.613078 0.503582 H\n0.140325 0.742874 0.022881 H\n0.359675 0.242874 0.522881 H\n0.859675 0.257126 0.977119 H\n0.640325 0.757126 0.477119 H\n0.190194 0.849348 0.071797 H\n0.309806 0.349348 0.571797 H\n0.809806 0.150652 0.928203 H\n0.690194 0.650652 0.428203 H\n0.264015 0.755936 0.034919 H\n0.235985 0.255936 0.534919 H\n0.735985 0.244064 0.965081 H\n0.764015 0.744064 0.465081 H\n0.367918 0.845007 0.946939 H\n0.132082 0.345007 0.446939 H\n0.632082 0.154993 0.053061 H\n0.867918 0.654993 0.553061 H\n0.284371 0.930902 0.990429 H\n0.215629 0.430902 0.490429 H\n0.715629 0.069098 0.009571 H\n0.784371 0.569098 0.509571 H\n0.307132 0.887767 0.880822 H\n0.192868 0.387767 0.380822 H\n0.692868 0.112233 0.119178 H\n0.807132 0.612233 0.619178 H\n0.071001 0.564783 0.878116 H\n0.428999 0.064783 0.378116 H\n0.928999 0.435217 0.121884 H\n0.571001 0.935217 0.621884 H\n0.981917 0.563436 0.806236 H\n0.518083 0.063436 0.306236 H\n0.018083 0.436564 0.193764 H\n0.481917 0.936564 0.693764 H\n0.007724 0.661179 0.893288 H\n0.492276 0.161179 0.393288 H\n0.992276 0.338821 0.106712 H\n0.507724 0.838821 0.606712 H\n0.207704 0.533038 0.645357 H\n0.292296 0.033038 0.145357 H\n0.792296 0.466962 0.354643 H\n0.707704 0.966962 0.854643 H\n0.098015 0.492329 0.661286 H\n0.401985 0.992329 0.161286 H\n0.901985 0.507671 0.338714 H\n0.598015 0.007671 0.838714 H\n0.197901 0.478867 0.715760 H\n0.302099 0.978867 0.215760 H\n0.802099 0.521133 0.284240 H\n0.697901 0.021133 0.784240 H\n0.036928 0.753325 0.761322 H\n0.463072 0.253325 0.261322 H\n0.963072 0.246675 0.238678 H\n0.536928 0.746675 0.738678 H\n0.997178 0.647289 0.692458 H\n0.502822 0.147289 0.192458 H\n0.002821 0.352711 0.307542 H\n0.497179 0.852711 0.807542 H\n0.099088 0.692601 0.668027 H\n0.400912 0.192601 0.168027 H\n0.900912 0.307399 0.331973 H\n0.599088 0.807399 0.831973 H\n0.263667 0.566215 0.951985 H\n0.236333 0.066215 0.451985 H\n0.736333 0.433785 0.048015 H\n0.763667 0.933785 0.548015 H\n0.354909 0.499565 0.890294 H\n0.145091 0.999565 0.390294 H\n0.645091 0.500435 0.109706 H\n0.854909 0.000435 0.609706 H\n0.240776 0.493187 0.847788 H\n0.259224 0.993187 0.347788 H\n0.759224 0.506813 0.152212 H\n0.740776 0.006813 0.652212 H\n0.351808 0.531204 0.695556 H\n0.148192 0.031204 0.195556 H\n0.648192 0.468796 0.304444 H\n0.851808 0.968796 0.804444 H\n0.443695 0.520508 0.760138 H\n0.056305 0.020508 0.260138 H\n0.556305 0.479492 0.239862 H\n0.943695 0.979492 0.739862 H\n0.441817 0.612338 0.732681 H\n0.058183 0.112338 0.232681 H\n0.558183 0.387662 0.267319 H\n0.941817 0.887662 0.767319 H\n0.465616 0.731465 0.902597 H\n0.034384 0.231465 0.402597 H\n0.534385 0.268535 0.097403 H\n0.965615 0.768535 0.597403 H\n0.476257 0.638859 0.928254 H\n0.023743 0.138859 0.428254 H\n0.523743 0.361141 0.071746 H\n0.976257 0.861141 0.571746 H\n0.403302 0.725890 0.989574 H\n0.096698 0.225890 0.489574 H\n0.596698 0.274110 0.010426 H\n0.903302 0.774110 0.510426 H\n0.098842 0.881289 0.856056 H\n0.401158 0.381289 0.356056 H\n0.901158 0.118711 0.143944 H\n0.598842 0.618711 0.643944 H\n0.021463 0.823310 0.918150 H\n0.478537 0.323310 0.418150 H\n0.978537 0.176690 0.081850 H\n0.521463 0.676690 0.581850 H\n0.103245 0.926844 0.982383 H\n0.396755 0.426844 0.482383 H\n0.896755 0.073156 0.017617 H\n0.603245 0.573156 0.517617 H\n0.803345 0.855877 0.187129 C\n0.696655 0.355877 0.687129 C\n0.196655 0.144123 0.812871 C\n0.303345 0.644123 0.312871 C\n0.656410 0.724864 0.093465 C\n0.843590 0.224864 0.593465 C\n0.343590 0.275136 0.906535 C\n0.156410 0.775136 0.406535 C\n0.622203 0.899604 0.126702 C\n0.877797 0.399604 0.626702 C\n0.377797 0.100396 0.873298 C\n0.122203 0.600396 0.373298 C\n0.231411 0.694443 0.836855 C\n0.268589 0.194443 0.336855 C\n0.768589 0.305557 0.163145 C\n0.731411 0.805557 0.663145 C\n0.199688 0.784487 0.022079 C\n0.300312 0.284487 0.522079 C\n0.800312 0.215513 0.977921 C\n0.699688 0.715513 0.477921 C\n0.301100 0.871178 0.936244 C\n0.198900 0.371178 0.436244 C\n0.698900 0.128822 0.063756 C\n0.801100 0.628822 0.563756 C\n0.751012 0.053147 0.287194 C\n0.748988 0.553147 0.787194 C\n0.248988 0.946853 0.712806 C\n0.251012 0.446853 0.212806 C\n0.670561 0.920859 0.348659 C\n0.829439 0.420859 0.848659 C\n0.329439 0.079141 0.651341 C\n0.170561 0.579141 0.151341 C\n0.874534 0.965157 0.368150 C\n0.625466 0.465157 0.868150 C\n0.125466 0.034843 0.631850 C\n0.374534 0.534843 0.131850 C\n0.860188 0.719683 0.266201 C\n0.639812 0.219683 0.766201 C\n0.139812 0.280317 0.733799 C\n0.360188 0.780317 0.233799 C\n0.902374 0.675172 0.084795 C\n0.597626 0.175172 0.584795 C\n0.097626 0.324828 0.915205 C\n0.402374 0.824828 0.415205 C\n0.012358 0.813941 0.214159 C\n0.487642 0.313941 0.714159 C\n0.987642 0.186059 0.785841 C\n0.512358 0.686059 0.285841 C\n0.039149 0.602852 0.845360 C\n0.460851 0.102852 0.345360 C\n0.960851 0.397148 0.154640 C\n0.539149 0.897148 0.654640 C\n0.162625 0.524172 0.693072 C\n0.337375 0.024172 0.193072 C\n0.837375 0.475828 0.306928 C\n0.662625 0.975828 0.806928 C\n0.059154 0.687408 0.720367 C\n0.440846 0.187408 0.220367 C\n0.940846 0.312592 0.279633 C\n0.559154 0.812592 0.779633 C\n0.293146 0.538347 0.888330 C\n0.206854 0.038347 0.388330 C\n0.706854 0.461653 0.111670 C\n0.793146 0.961653 0.611670 C\n0.396937 0.567549 0.749210 C\n0.103063 0.067549 0.249210 C\n0.603062 0.432451 0.250790 C\n0.896938 0.932451 0.750790 C\n0.426447 0.687876 0.925133 C\n0.073553 0.187876 0.425133 C\n0.573553 0.312124 0.074867 C\n0.926447 0.812124 0.574867 C\n",
"nsites": 328,
"nelements": 6,
"elements": [
"K",
"Si",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-H-K-P-Si",
"density": 0.9530539863069554,
"density_atomic": 0.08639753953010698,
"volume": 3796.4044090133116,
"volume_molar": 6.970268821025236,
"formula_full": "K8 Si16 B8 P8 H216 C72",
"formula_reduced": "KSi2BP(H3C)9",
"formula_anonymous": "ABCD2E9F27",
"energy": -1656.61096414,
"energy_per_atom": -5.0506431833536585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1656.61096414,
"band_gap": 2.7658,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.467000Z",
"spacegroup": 14
},
{
"id": "mp-1105158",
"created_at": "2022-09-04T14:42:58.139643Z",
"structure_string": "Sr4 Sc2 Ga2 O10\n1.0\n-5.758791 0.000000 0.000000\n0.000000 0.000000 -5.980756\n2.879395 -7.636466 2.990378\nSr Sc Ga O\n4 2 2 10\ndirect\n0.114974 0.632177 0.222802 Sr\n0.892172 0.367823 0.777198 Sr\n0.392172 0.909375 0.777198 Sr\n0.614974 0.090625 0.222802 Sr\n0.498933 0.500000 0.000000 Sc\n0.998933 0.000000 0.000000 Sc\n0.281668 0.321513 0.500000 Ga\n0.781668 0.678487 0.500000 Ga\n0.238899 0.741202 0.976180 O\n0.262719 0.258798 0.023820 O\n0.762719 0.265022 0.023820 O\n0.738899 0.734978 0.976180 O\n0.624569 0.711312 0.287834 O\n0.336736 0.288688 0.712166 O\n0.836736 0.923479 0.712166 O\n0.124569 0.076521 0.287834 O\n0.104829 0.592856 0.500000 O\n0.604829 0.407144 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"Sc",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sc-Sr",
"density": 4.670918415231355,
"density_atomic": 0.068437270593129,
"volume": 263.0145802718084,
"volume_molar": 8.799504579606385,
"formula_full": "Sr4 Sc2 Ga2 O10",
"formula_reduced": "Sr2ScGaO5",
"formula_anonymous": "ABC2D5",
"energy": -132.54679969,
"energy_per_atom": -7.363711093888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.67679969,
"band_gap": 2.7659,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.210000Z",
"spacegroup": 46
},
{
"id": "mp-1245626",
"created_at": "2022-09-04T14:42:07.891817Z",
"structure_string": "Y4 Al4 N8\n1.0\n5.777965 0.000000 0.120445\n0.000000 6.894368 0.000000\n-1.985006 0.000000 5.379635\nY Al N\n4 4 8\ndirect\n0.367846 0.902598 0.701831 Y\n0.632154 0.402598 0.798169 Y\n0.632154 0.097402 0.298169 Y\n0.367846 0.597402 0.201831 Y\n0.116774 0.351357 0.605555 Al\n0.883226 0.851357 0.894445 Al\n0.883226 0.648643 0.394445 Al\n0.116774 0.148643 0.105555 Al\n0.224766 0.895184 0.032422 N\n0.775234 0.395184 0.467578 N\n0.775234 0.104816 0.967578 N\n0.224766 0.604816 0.532422 N\n0.265219 0.328079 0.951046 N\n0.734781 0.828079 0.548954 N\n0.734781 0.671921 0.048954 N\n0.265219 0.171921 0.451046 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Al",
"N"
],
"chemical_system": "Al-N-Y",
"density": 4.426111996299791,
"density_atomic": 0.07409179540925247,
"volume": 215.94833694638672,
"volume_molar": 8.127945512369058,
"formula_full": "Y4 Al4 N8",
"formula_reduced": "YAlN2",
"formula_anonymous": "ABC2",
"energy": -132.02470192,
"energy_per_atom": -8.25154387,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.13670192,
"band_gap": 2.766,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.764000Z",
"spacegroup": 14
}
]
}