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=created_at&page=10367",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=10365",
"results": [
{
"id": "mp-1038340",
"created_at": "2022-09-04T14:47:05.706875Z",
"structure_string": "Mg30 Al1 Co1 O32\n1.0\n8.501026 0.000000 0.000000\n0.000000 8.501026 0.000000\n0.000000 0.000000 8.497891\nMg Al Co O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254131 0.254131 0.000000 Mg\n0.745869 0.254131 0.000000 Mg\n0.254131 0.745869 0.000000 Mg\n0.745869 0.745869 0.000000 Mg\n0.251332 0.251332 0.500000 Mg\n0.748668 0.251332 0.500000 Mg\n0.251332 0.748668 0.500000 Mg\n0.748668 0.748668 0.500000 Mg\n0.251637 0.000000 0.250168 Mg\n0.748363 0.000000 0.250168 Mg\n0.253461 0.500000 0.247678 Mg\n0.746539 0.500000 0.247678 Mg\n0.251637 0.000000 0.749832 Mg\n0.748363 0.000000 0.749832 Mg\n0.253461 0.500000 0.752322 Mg\n0.746539 0.500000 0.752322 Mg\n0.000000 0.251637 0.250168 Mg\n0.500000 0.253461 0.247678 Mg\n0.000000 0.748363 0.250168 Mg\n0.500000 0.746539 0.247678 Mg\n0.000000 0.251637 0.749832 Mg\n0.500000 0.253461 0.752322 Mg\n0.000000 0.748363 0.749832 Mg\n0.500000 0.746539 0.752322 Mg\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.236035 O\n0.500000 0.000000 0.249501 O\n0.000000 0.500000 0.249501 O\n0.500000 0.500000 0.261216 O\n0.000000 0.000000 0.763965 O\n0.500000 0.000000 0.750499 O\n0.000000 0.500000 0.750499 O\n0.500000 0.500000 0.738784 O\n0.249438 0.249438 0.249589 O\n0.750562 0.249438 0.249589 O\n0.249438 0.750562 0.249589 O\n0.750562 0.750562 0.249589 O\n0.249438 0.249438 0.750411 O\n0.750562 0.249438 0.750411 O\n0.249438 0.750562 0.750411 O\n0.750562 0.750562 0.750411 O\n0.232953 0.000000 0.000000 O\n0.767047 0.000000 0.000000 O\n0.235576 0.500000 0.000000 O\n0.764424 0.500000 0.000000 O\n0.246879 0.000000 0.500000 O\n0.753121 0.000000 0.500000 O\n0.247574 0.500000 0.500000 O\n0.752426 0.500000 0.500000 O\n0.000000 0.232953 0.000000 O\n0.500000 0.235576 0.000000 O\n0.000000 0.767047 0.000000 O\n0.500000 0.764424 0.000000 O\n0.000000 0.246879 0.500000 O\n0.500000 0.247574 0.500000 O\n0.000000 0.753121 0.500000 O\n0.500000 0.752426 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-Mg-O",
"density": 3.5882366437625266,
"density_atomic": 0.10421401519340528,
"volume": 614.1208539103477,
"volume_molar": 5.778628477967985,
"formula_full": "Mg30 Al1 Co1 O32",
"formula_reduced": "Mg30AlCoO32",
"formula_anonymous": "ABC30D32",
"energy": -408.37086504,
"energy_per_atom": -6.38079476625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.74886504,
"band_gap": 1.1911999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0009242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.116000Z",
"spacegroup": 123
},
{
"id": "mp-1198461",
"created_at": "2022-09-04T14:47:05.709506Z",
"structure_string": "Na80 Fe16 P32 O128 F32\n1.0\n-11.786993 0.000000 -0.000000\n-0.000000 0.000000 -13.915901\n0.000000 -22.073745 0.000000\nNa Fe P O F\n80 16 32 128 32\ndirect\n0.331129 0.752461 0.867806 Na\n0.831129 0.247539 0.632194 Na\n0.668871 0.747539 0.367806 Na\n0.168871 0.252461 0.132194 Na\n0.668871 0.247539 0.132194 Na\n0.168871 0.752461 0.367806 Na\n0.331129 0.252461 0.632194 Na\n0.831129 0.747539 0.867806 Na\n0.338728 0.497786 0.874103 Na\n0.838728 0.502214 0.625897 Na\n0.661272 0.002214 0.374103 Na\n0.161272 0.997786 0.125897 Na\n0.661272 0.502214 0.125897 Na\n0.161272 0.497786 0.374103 Na\n0.338728 0.997786 0.625897 Na\n0.838728 0.002214 0.874103 Na\n0.077704 0.623422 0.874149 Na\n0.577704 0.376578 0.625851 Na\n0.922296 0.876578 0.374149 Na\n0.422296 0.123422 0.125851 Na\n0.922296 0.376578 0.125851 Na\n0.422296 0.623422 0.374149 Na\n0.077704 0.123422 0.625851 Na\n0.577704 0.876578 0.874149 Na\n0.234414 0.871850 0.501131 Na\n0.734414 0.128150 0.998869 Na\n0.765586 0.628150 0.001131 Na\n0.265586 0.371850 0.498869 Na\n0.765586 0.128150 0.498869 Na\n0.265586 0.871850 0.001131 Na\n0.234414 0.371850 0.998869 Na\n0.734414 0.628150 0.501131 Na\n0.331029 0.752440 0.621357 Na\n0.831029 0.247560 0.878643 Na\n0.668971 0.747560 0.121357 Na\n0.168971 0.252440 0.378643 Na\n0.668971 0.247560 0.378643 Na\n0.168971 0.752440 0.121357 Na\n0.331029 0.252440 0.878643 Na\n0.831029 0.747560 0.621357 Na\n0.982730 0.736725 0.502188 Na\n0.482730 0.263275 0.997812 Na\n0.017270 0.763275 0.002188 Na\n0.517270 0.236725 0.497812 Na\n0.017270 0.263275 0.497812 Na\n0.517270 0.736725 0.002188 Na\n0.982730 0.236725 0.997812 Na\n0.482730 0.763275 0.502188 Na\n0.998083 0.749291 0.754295 Na\n0.498083 0.250709 0.745705 Na\n0.001917 0.750709 0.254295 Na\n0.501917 0.249291 0.245705 Na\n0.001917 0.250709 0.245705 Na\n0.501917 0.749291 0.254295 Na\n0.998083 0.249291 0.745705 Na\n0.498083 0.750709 0.754295 Na\n0.335087 0.998768 0.882823 Na\n0.835087 0.001232 0.617177 Na\n0.664913 0.501232 0.382823 Na\n0.164913 0.498768 0.117177 Na\n0.664913 0.001232 0.117177 Na\n0.164913 0.998768 0.382823 Na\n0.335087 0.498768 0.617177 Na\n0.835087 0.501232 0.882823 Na\n0.082980 0.622106 0.617439 Na\n0.582980 0.377894 0.882561 Na\n0.917020 0.877894 0.117439 Na\n0.417020 0.122106 0.382561 Na\n0.917020 0.377894 0.382561 Na\n0.417020 0.622106 0.117439 Na\n0.082980 0.122106 0.882561 Na\n0.582980 0.877894 0.617439 Na\n0.250230 0.885879 0.744456 Na\n0.750230 0.114121 0.755544 Na\n0.749770 0.614121 0.244456 Na\n0.249770 0.385879 0.255544 Na\n0.749770 0.114121 0.255544 Na\n0.249770 0.885879 0.244456 Na\n0.250230 0.385879 0.755544 Na\n0.750230 0.614121 0.744456 Na\n0.500000 0.500000 -0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 -0.000000 Fe\n0.497409 0.492968 0.750354 Fe\n0.997409 0.507032 0.749646 Fe\n0.502591 0.007032 0.250354 Fe\n0.002591 0.992968 0.249646 Fe\n0.502591 0.507032 0.249646 Fe\n0.002591 0.492968 0.250354 Fe\n0.497409 0.992968 0.749646 Fe\n0.997409 0.007032 0.750354 Fe\n0.500000 0.000000 -0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 -0.000000 Fe\n0.085315 0.880449 0.873582 P\n0.585315 0.119551 0.626418 P\n0.914685 0.619551 0.373582 P\n0.414685 0.380449 0.126418 P\n0.914685 0.119551 0.126418 P\n0.414685 0.880449 0.373582 P\n0.085315 0.380449 0.626418 P\n0.585315 0.619551 0.873582 P\n0.248085 0.619456 0.990349 P\n0.748085 0.380544 0.509651 P\n0.751915 0.880544 0.490349 P\n0.251915 0.119456 0.009651 P\n0.751915 0.380544 0.009651 P\n0.251915 0.619456 0.490349 P\n0.248085 0.119456 0.509651 P\n0.748085 0.880544 0.990349 P\n0.253051 0.622652 0.741810 P\n0.753051 0.377348 0.758190 P\n0.746949 0.877348 0.241810 P\n0.246949 0.122652 0.258190 P\n0.746949 0.377348 0.258190 P\n0.246949 0.622652 0.241810 P\n0.253051 0.122652 0.758190 P\n0.753051 0.877348 0.741810 P\n0.074709 0.877682 0.627379 P\n0.574709 0.122318 0.872621 P\n0.925291 0.622318 0.127379 P\n0.425291 0.377682 0.372621 P\n0.925291 0.122318 0.372621 P\n0.425291 0.877682 0.127379 P\n0.074709 0.377682 0.872621 P\n0.574709 0.622318 0.627379 P\n0.024252 0.780970 0.607317 O\n0.524252 0.219030 0.892683 O\n0.975748 0.719030 0.107316 O\n0.475748 0.280970 0.392684 O\n0.975748 0.219030 0.392684 O\n0.475748 0.780970 0.107316 O\n0.024252 0.280970 0.892683 O\n0.524252 0.719030 0.607317 O\n0.028738 0.961810 0.586712 O\n0.528738 0.038190 0.913288 O\n0.971262 0.538190 0.086712 O\n0.471262 0.461810 0.413288 O\n0.971262 0.038190 0.413288 O\n0.471262 0.961810 0.086712 O\n0.028738 0.461810 0.913288 O\n0.528738 0.538190 0.586712 O\n0.250221 0.619277 0.672054 O\n0.750221 0.380723 0.827946 O\n0.749779 0.880723 0.172054 O\n0.249779 0.119277 0.327946 O\n0.749779 0.380723 0.327946 O\n0.249779 0.619277 0.172054 O\n0.250221 0.119277 0.827946 O\n0.750221 0.880723 0.672054 O\n0.016493 0.949482 0.915888 O\n0.516493 0.050518 0.584112 O\n0.983507 0.550518 0.415888 O\n0.483507 0.449482 0.084112 O\n0.983507 0.050518 0.084112 O\n0.483507 0.949482 0.415888 O\n0.016493 0.449482 0.584112 O\n0.516493 0.550518 0.915888 O\n0.338534 0.545763 0.768130 O\n0.838534 0.454237 0.731870 O\n0.661466 0.954237 0.268130 O\n0.161466 0.045763 0.231870 O\n0.661466 0.454237 0.231870 O\n0.161466 0.545763 0.268130 O\n0.338534 0.045763 0.731870 O\n0.838534 0.954237 0.768130 O\n0.251171 0.625588 0.920954 O\n0.751171 0.374412 0.579046 O\n0.748829 0.874412 0.420954 O\n0.248829 0.125588 0.079046 O\n0.748829 0.374412 0.079046 O\n0.248829 0.625588 0.420954 O\n0.251171 0.125588 0.579046 O\n0.751171 0.874412 0.920954 O\n0.286029 0.723419 0.764908 O\n0.786029 0.276581 0.735092 O\n0.713971 0.776581 0.264908 O\n0.213971 0.223419 0.235092 O\n0.713971 0.276581 0.235092 O\n0.213971 0.723419 0.264908 O\n0.286029 0.223419 0.735092 O\n0.786029 0.776581 0.764908 O\n0.133190 0.594767 0.768756 O\n0.633190 0.405233 0.731244 O\n0.866810 0.905233 0.268756 O\n0.366810 0.094767 0.231244 O\n0.866810 0.405233 0.231244 O\n0.366810 0.594767 0.268756 O\n0.133190 0.094767 0.731244 O\n0.633190 0.905233 0.768756 O\n0.204913 0.877652 0.627989 O\n0.704913 0.122348 0.872011 O\n0.795087 0.622348 0.127989 O\n0.295087 0.377652 0.372011 O\n0.795087 0.122348 0.372011 O\n0.295087 0.877652 0.127989 O\n0.204913 0.377652 0.872011 O\n0.704913 0.622348 0.627989 O\n0.208385 0.872424 0.895738 O\n0.708385 0.127576 0.604262 O\n0.791615 0.627576 0.395738 O\n0.291615 0.372424 0.104262 O\n0.791615 0.127576 0.104262 O\n0.291615 0.872424 0.395738 O\n0.208385 0.372424 0.604262 O\n0.708385 0.627576 0.895738 O\n0.031392 0.899905 0.693539 O\n0.531392 0.100095 0.806461 O\n0.968608 0.600095 0.193539 O\n0.468608 0.399905 0.306461 O\n0.968608 0.100095 0.306461 O\n0.468608 0.899905 0.193539 O\n0.031392 0.399905 0.806461 O\n0.531392 0.600095 0.693539 O\n0.131192 0.591951 0.515748 O\n0.631192 0.408049 0.984252 O\n0.868808 0.908049 0.015748 O\n0.368808 0.091951 0.484252 O\n0.868808 0.408049 0.484252 O\n0.368808 0.591951 0.015748 O\n0.131192 0.091951 0.984252 O\n0.631192 0.908049 0.515748 O\n0.288809 0.714069 0.520148 O\n0.788809 0.285931 0.979852 O\n0.711191 0.785931 0.020148 O\n0.211191 0.214069 0.479852 O\n0.711191 0.285931 0.479852 O\n0.211191 0.714069 0.020148 O\n0.288809 0.214069 0.979852 O\n0.788809 0.785931 0.520148 O\n0.024565 0.782994 0.868918 O\n0.524565 0.217006 0.631082 O\n0.975435 0.717006 0.368918 O\n0.475435 0.282994 0.131082 O\n0.975435 0.217006 0.131082 O\n0.475435 0.782994 0.368918 O\n0.024565 0.282994 0.631082 O\n0.524565 0.717006 0.868918 O\n0.334079 0.535666 0.510705 O\n0.834079 0.464334 0.989295 O\n0.665921 0.964334 0.010705 O\n0.165921 0.035666 0.489295 O\n0.665921 0.464334 0.489295 O\n0.165921 0.535666 0.010705 O\n0.334079 0.035666 0.989295 O\n0.834079 0.964334 0.510705 O\n0.085450 0.930146 0.809394 O\n0.585450 0.069854 0.690606 O\n0.914550 0.569854 0.309394 O\n0.414550 0.430146 0.190606 O\n0.914550 0.069854 0.190606 O\n0.414550 0.930146 0.309394 O\n0.085450 0.430146 0.690606 O\n0.585450 0.569854 0.809394 O\n0.445056 0.890190 0.689414 F\n0.945056 0.109810 0.810586 F\n0.554944 0.609810 0.189414 F\n0.054944 0.390190 0.310586 F\n0.554944 0.109810 0.310586 F\n0.054944 0.890190 0.189414 F\n0.445056 0.390190 0.810586 F\n0.945056 0.609810 0.689414 F\n0.420462 0.904880 0.811013 F\n0.920462 0.095120 0.688987 F\n0.579538 0.595120 0.311013 F\n0.079538 0.404880 0.188987 F\n0.579538 0.095120 0.188987 F\n0.079538 0.904880 0.311013 F\n0.420462 0.404880 0.688987 F\n0.920462 0.595120 0.811013 F\n0.451948 0.873505 0.964307 F\n0.951948 0.126495 0.535693 F\n0.548052 0.626495 0.464307 F\n0.048052 0.373505 0.035693 F\n0.548052 0.126495 0.035693 F\n0.048052 0.873505 0.464307 F\n0.451948 0.373505 0.535693 F\n0.951948 0.626495 0.964307 F\n0.405611 0.900497 0.540868 F\n0.905611 0.099503 0.959132 F\n0.594389 0.599503 0.040868 F\n0.094389 0.400497 0.459132 F\n0.594389 0.099503 0.459132 F\n0.094389 0.900497 0.040868 F\n0.405611 0.400497 0.959132 F\n0.905611 0.599503 0.540868 F\n",
"nsites": 288,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Na-O-P",
"density": 2.925912225446141,
"density_atomic": 0.07954302636256073,
"volume": 3620.6819525231904,
"volume_molar": 7.5709223490577395,
"formula_full": "Na80 Fe16 P32 O128 F32",
"formula_reduced": "Na5FeP2(O4F)2",
"formula_anonymous": "AB2C2D5E8",
"energy": -1858.50830281,
"energy_per_atom": -6.453153829201389,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1719.69230281,
"band_gap": 2.4129,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0001978,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.852000Z",
"spacegroup": 61
},
{
"id": "mp-1177046",
"created_at": "2022-09-04T14:47:05.713899Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n9.742774 0.000000 0.000000\n4.859216 8.474628 0.000000\n0.143636 0.159902 14.108572\nLi V P O\n10 6 16 58\ndirect\n0.328184 0.906110 0.440304 Li\n0.328041 0.764080 0.940856 Li\n0.906633 0.328474 0.936103 Li\n0.235181 0.663373 0.554974 Li\n0.763666 0.338171 0.442117 Li\n0.669982 0.231140 0.059324 Li\n0.669641 0.095279 0.563700 Li\n0.237422 0.096668 0.056602 Li\n0.995054 0.936035 0.013579 Li\n0.003591 0.990417 0.499417 Li\n0.435249 0.562812 0.751324 V\n0.566249 0.433779 0.245155 V\n0.999154 0.567748 0.251597 V\n0.004548 0.440489 0.746106 V\n0.565586 0.995674 0.751022 V\n0.437094 0.000484 0.253818 V\n0.781095 0.915145 0.165270 P\n0.918916 0.782798 0.657856 P\n0.311304 0.911187 0.656286 P\n0.664505 0.663631 0.867221 P\n0.667831 0.661190 0.368206 P\n0.314408 0.777443 0.157004 P\n0.225298 0.685267 0.338622 P\n0.916888 0.315309 0.154108 P\n0.083292 0.692846 0.843956 P\n0.777345 0.315769 0.659867 P\n0.687851 0.222052 0.841793 P\n0.337138 0.334092 0.632887 P\n0.329787 0.333488 0.131786 P\n0.687100 0.088876 0.346639 P\n0.081044 0.220776 0.339698 P\n0.223531 0.086611 0.838421 P\n0.766155 0.022429 0.439448 O\n0.748549 0.922695 0.659378 O\n0.007940 0.787406 0.929426 O\n0.919728 0.742657 0.167223 O\n0.620968 0.922100 0.171198 O\n0.666172 0.810122 0.821409 O\n0.467048 0.912654 0.666278 O\n0.228389 0.996181 0.927566 O\n0.343871 0.918918 0.163229 O\n0.811144 0.668884 0.320096 O\n0.916039 0.626322 0.668673 O\n0.511938 0.810795 0.331123 O\n0.645957 0.666244 0.972055 O\n0.672201 0.654925 0.473588 O\n0.510064 0.671605 0.822738 O\n0.912616 0.472318 0.172156 O\n0.812466 0.513621 0.828844 O\n0.340799 0.737737 0.663691 O\n0.204117 0.796002 0.247267 O\n0.218671 0.775980 0.426315 O\n0.228271 0.787951 0.067545 O\n0.471164 0.620238 0.170690 O\n0.676641 0.509704 0.326212 O\n0.260417 0.656161 0.837605 O\n0.616290 0.470790 0.675064 O\n0.912672 0.349898 0.660356 O\n0.002181 0.800399 0.751676 O\n0.011285 0.792921 0.574839 O\n0.987559 0.204099 0.419425 O\n0.081869 0.658386 0.335308 O\n0.380168 0.530362 0.327043 O\n0.747906 0.337400 0.155446 O\n0.328713 0.487324 0.677199 O\n0.530093 0.381772 0.826104 O\n0.767747 0.230413 0.930818 O\n0.771290 0.232028 0.572186 O\n0.797404 0.206507 0.751609 O\n0.658913 0.259658 0.333629 O\n0.187497 0.478827 0.182966 O\n0.079043 0.538654 0.833610 O\n0.487434 0.325323 0.166309 O\n0.319824 0.338741 0.026600 O\n0.336006 0.351911 0.527941 O\n0.490178 0.185362 0.670036 O\n0.075154 0.381310 0.330391 O\n0.192758 0.328860 0.678489 O\n0.657121 0.085135 0.838758 O\n0.803420 0.989689 0.262138 O\n0.799430 0.006228 0.084325 O\n0.529283 0.090459 0.330979 O\n0.323493 0.187591 0.174005 O\n0.376901 0.093511 0.825447 O\n0.077951 0.252903 0.837582 O\n0.001942 0.235752 0.063836 O\n0.010163 0.198489 0.240911 O\n0.254393 0.082289 0.342218 O\n0.222790 0.980914 0.565799 O\n0.202733 0.997966 0.747590 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.563884259629517,
"density_atomic": 0.07726026234598335,
"volume": 1164.8937923219332,
"volume_molar": 7.794615986458766,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -682.98629758,
"energy_per_atom": -7.588736639777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.94029758,
"band_gap": 1.2416999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.996229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.181000Z",
"spacegroup": 1
},
{
"id": "mp-28510",
"created_at": "2022-09-04T14:47:05.718836Z",
"structure_string": "Li24 Bi8 O24\n1.0\n-9.158231 0.000000 0.000000\n-0.134823 -9.375901 0.000000\n2.980179 3.996302 8.514129\nLi Bi O\n24 8 24\ndirect\n0.651951 0.107925 0.343833 Li\n0.348049 0.892075 0.656167 Li\n0.476450 0.277379 0.943707 Li\n0.523550 0.722621 0.056293 Li\n0.315361 0.149382 0.595972 Li\n0.684639 0.850618 0.404028 Li\n0.100079 0.914056 0.498376 Li\n0.899921 0.085944 0.501624 Li\n0.326112 0.533407 0.160024 Li\n0.673888 0.466593 0.839976 Li\n0.523516 0.279214 0.554421 Li\n0.476484 0.720786 0.445579 Li\n0.154870 0.617980 0.355070 Li\n0.845130 0.382020 0.644930 Li\n0.496283 0.127907 0.109405 Li\n0.503717 0.872093 0.890595 Li\n0.919224 0.512567 0.082788 Li\n0.080776 0.487433 0.917212 Li\n0.579381 0.425011 0.372817 Li\n0.420619 0.574989 0.627183 Li\n0.076263 0.327416 0.560130 Li\n0.923737 0.672584 0.439870 Li\n0.684366 0.554165 0.213271 Li\n0.315634 0.445835 0.786729 Li\n0.161238 0.743316 0.797957 Bi\n0.838762 0.256684 0.202043 Bi\n0.278078 0.857995 0.230027 Bi\n0.748121 0.709231 0.692742 Bi\n0.251879 0.290769 0.307258 Bi\n0.156826 0.157929 0.858841 Bi\n0.843174 0.842071 0.141159 Bi\n0.721922 0.142005 0.769973 Bi\n0.299474 0.919053 0.463129 O\n0.049033 0.517557 0.727587 O\n0.950967 0.482443 0.272413 O\n0.528578 0.267379 0.760410 O\n0.700526 0.080947 0.536871 O\n0.471422 0.732621 0.239590 O\n0.113657 0.138035 0.631782 O\n0.886343 0.861965 0.368218 O\n0.860004 0.246975 0.417593 O\n0.139996 0.753025 0.582407 O\n0.122641 0.647851 0.141462 O\n0.877359 0.352149 0.858538 O\n0.535638 0.797295 0.683403 O\n0.464362 0.202705 0.316597 O\n0.718344 0.619326 0.051505 O\n0.281656 0.380674 0.948495 O\n0.633222 0.950724 0.116962 O\n0.366778 0.049276 0.883038 O\n0.350775 0.515562 0.361095 O\n0.649225 0.484438 0.638905 O\n0.618067 0.331701 0.157274 O\n0.381933 0.668299 0.842726 O\n0.288053 0.338679 0.542844 O\n0.711947 0.661321 0.457156 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O",
"density": 5.047879679200749,
"density_atomic": 0.07659901665338524,
"volume": 731.0798812653571,
"volume_molar": 7.861903485328692,
"formula_full": "Li24 Bi8 O24",
"formula_reduced": "Li3BiO3",
"formula_anonymous": "AB3C3",
"energy": -306.36256728,
"energy_per_atom": -5.47076013,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.87456728,
"band_gap": 2.2939,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003216,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.942000Z",
"spacegroup": 2
},
{
"id": "mp-1245375",
"created_at": "2022-09-04T14:47:05.719051Z",
"structure_string": "Ca22 Cr4 N20\n1.0\n15.182516 0.000000 0.000000\n0.000000 15.182516 0.000000\n0.000000 0.000000 3.572997\nCa Cr N\n22 4 20\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.972950 0.800065 0.500000 Ca\n0.027050 0.199935 0.500000 Ca\n0.527050 0.300065 0.000000 Ca\n0.472950 0.699935 0.000000 Ca\n0.800065 0.972950 0.500000 Ca\n0.199935 0.027050 0.500000 Ca\n0.300065 0.527050 0.000000 Ca\n0.699935 0.472950 0.000000 Ca\n0.657053 0.657053 0.500000 Ca\n0.342947 0.342947 0.500000 Ca\n0.842947 0.157053 0.000000 Ca\n0.157053 0.842947 0.000000 Ca\n0.372880 0.903532 0.500000 Ca\n0.627120 0.096468 0.500000 Ca\n0.127120 0.403532 0.000000 Ca\n0.872880 0.596468 0.000000 Ca\n0.903532 0.372880 0.500000 Ca\n0.096468 0.627120 0.500000 Ca\n0.403532 0.127120 0.000000 Ca\n0.596468 0.872880 0.000000 Ca\n0.303087 0.696913 0.500000 Cr\n0.696913 0.303087 0.500000 Cr\n0.196913 0.196913 0.000000 Cr\n0.803087 0.803087 0.000000 Cr\n0.081244 0.918756 0.500000 N\n0.918756 0.081244 0.500000 N\n0.418756 0.418756 0.000000 N\n0.581244 0.581244 0.000000 N\n0.491313 0.187322 0.500000 N\n0.508687 0.812678 0.500000 N\n0.008687 0.687322 0.000000 N\n0.991313 0.312678 0.000000 N\n0.187322 0.491313 0.500000 N\n0.812678 0.508687 0.500000 N\n0.687322 0.008687 0.000000 N\n0.312678 0.991313 0.000000 N\n0.223121 0.776879 0.500000 N\n0.776879 0.223121 0.500000 N\n0.276879 0.276879 0.000000 N\n0.723121 0.723121 0.000000 N\n0.384615 0.615385 0.500000 N\n0.615385 0.384615 0.500000 N\n0.115385 0.115385 0.000000 N\n0.884615 0.884615 0.000000 N\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"N"
],
"chemical_system": "Ca-Cr-N",
"density": 2.761830486088224,
"density_atomic": 0.05585186571592813,
"volume": 823.6072226121083,
"volume_molar": 10.782344838092982,
"formula_full": "Ca22 Cr4 N20",
"formula_reduced": "Ca11(CrN5)2",
"formula_anonymous": "A2B10C11",
"energy": -280.50094688,
"energy_per_atom": -6.097846671304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.28094688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.6234018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.011000Z",
"spacegroup": 136
},
{
"id": "mp-754212",
"created_at": "2022-09-04T14:47:05.722111Z",
"structure_string": "Ba1 Sr2 I6\n1.0\n4.185505 -7.249507 0.000000\n4.185505 7.249507 0.000000\n0.000000 0.000000 7.640385\nBa Sr I\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.500000 Sr\n0.666667 0.333333 0.500000 Sr\n0.000000 0.654112 0.741848 I\n0.000000 0.345888 0.258152 I\n0.345888 0.345888 0.741848 I\n0.654112 0.654112 0.258152 I\n0.345888 0.000000 0.258152 I\n0.654112 0.000000 0.741848 I\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 3.846354443894553,
"density_atomic": 0.01941068813020761,
"volume": 463.6620783162178,
"volume_molar": 31.024870007715638,
"formula_full": "Ba1 Sr2 I6",
"formula_reduced": "BaSr2I6",
"formula_anonymous": "AB2C6",
"energy": -32.23851489,
"energy_per_atom": -3.58205721,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.96451489,
"band_gap": 3.9768,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.280000Z",
"spacegroup": 162
},
{
"id": "mp-1188173",
"created_at": "2022-09-04T14:47:05.726709Z",
"structure_string": "Li2 Se4 O12\n1.0\n0.462406 0.000000 6.084235\n8.134140 0.000000 -1.353292\n0.000000 6.297907 0.000000\nLi Se O\n2 4 12\ndirect\n0.911909 0.316098 0.804499 Li\n0.411909 0.816098 0.195501 Li\n0.514579 0.827746 0.711169 Se\n0.014579 0.327746 0.288831 Se\n0.894915 0.688871 0.071517 Se\n0.394915 0.188871 0.928483 Se\n0.346472 0.674388 0.790985 O\n0.846472 0.174388 0.209015 O\n0.087883 0.803383 0.200847 O\n0.587883 0.303383 0.799153 O\n0.784477 0.798286 0.732121 O\n0.284477 0.298286 0.267879 O\n0.659568 0.674056 0.202172 O\n0.159568 0.174056 0.797828 O\n0.466459 0.919099 0.486407 O\n0.966459 0.419099 0.513593 O\n0.988740 0.473073 0.070093 O\n0.488740 0.973073 0.929907 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Se",
"O"
],
"chemical_system": "Li-O-Se",
"density": 2.7448046054115003,
"density_atomic": 0.05702977844744651,
"volume": 315.62458228006574,
"volume_molar": 10.5596425655931,
"formula_full": "Li2 Se4 O12",
"formula_reduced": "Li(SeO3)2",
"formula_anonymous": "AB2C6",
"energy": -98.75262123,
"energy_per_atom": -5.486256735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.50862123,
"band_gap": 0.2153,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0004606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.052000Z",
"spacegroup": 7
},
{
"id": "mp-1245724",
"created_at": "2022-09-04T14:47:05.727477Z",
"structure_string": "Ba4 Ca2 N4\n1.0\n3.671970 0.000000 0.000000\n0.000000 6.027145 0.000000\n0.000000 0.000000 11.433548\nBa Ca N\n4 2 4\ndirect\n0.228090 0.250000 0.935840 Ba\n0.228090 0.250000 0.564160 Ba\n0.771910 0.750000 0.064160 Ba\n0.771910 0.750000 0.435840 Ba\n0.228927 0.250000 0.250000 Ca\n0.771073 0.750000 0.750000 Ca\n0.709105 0.250000 0.403186 N\n0.709105 0.250000 0.096814 N\n0.290895 0.750000 0.596814 N\n0.290895 0.750000 0.903186 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"N"
],
"chemical_system": "Ba-Ca-N",
"density": 4.4984090525006275,
"density_atomic": 0.039519206559123415,
"volume": 253.0415175476593,
"volume_molar": 15.238516367960145,
"formula_full": "Ba4 Ca2 N4",
"formula_reduced": "Ba2CaN2",
"formula_anonymous": "AB2C2",
"energy": -50.30390349,
"energy_per_atom": -5.030390349,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.85990349,
"band_gap": 0.2311,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.428000Z",
"spacegroup": 59
},
{
"id": "mp-1390297",
"created_at": "2022-09-04T14:47:05.727730Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n3.322816 0.000000 0.000000\n0.000000 8.051155 0.000000\n0.000000 2.717755 7.629390\nCa Mn O\n4 4 8\ndirect\n0.250000 0.698018 0.930637 Ca\n0.750000 0.301982 0.069363 Ca\n0.750000 0.565102 0.313191 Ca\n0.250000 0.434898 0.686809 Ca\n0.750000 0.063116 0.810918 Mn\n0.750000 0.817960 0.558075 Mn\n0.250000 0.182040 0.441925 Mn\n0.250000 0.936884 0.189082 Mn\n0.750000 0.054358 0.319551 O\n0.750000 0.301796 0.562336 O\n0.250000 0.698204 0.437664 O\n0.250000 0.945642 0.680449 O\n0.250000 0.175086 0.937286 O\n0.750000 0.566881 0.808051 O\n0.750000 0.824914 0.062714 O\n0.250000 0.433119 0.191949 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.13341750962519,
"density_atomic": 0.07839090642172951,
"volume": 204.10530672936437,
"volume_molar": 7.682193043670047,
"formula_full": "Ca4 Mn4 O8",
"formula_reduced": "CaMnO2",
"formula_anonymous": "ABC2",
"energy": -126.10801441,
"energy_per_atom": -7.881750900625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.94001441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.651000Z",
"spacegroup": 11
},
{
"id": "mp-5957",
"created_at": "2022-09-04T14:47:05.729049Z",
"structure_string": "Eu2 Ta2 O8\n1.0\n5.687741 0.000000 0.000000\n0.000000 5.258577 0.000000\n0.000000 0.637763 5.392291\nEu Ta O\n2 2 8\ndirect\n0.778051 0.000000 0.750000 Eu\n0.221949 0.000000 0.250000 Eu\n0.679170 0.500000 0.250000 Ta\n0.320830 0.500000 0.750000 Ta\n0.569710 0.280363 0.993189 O\n0.569710 0.719637 0.506811 O\n0.430290 0.719637 0.006811 O\n0.430290 0.280363 0.493189 O\n0.099556 0.746785 0.612745 O\n0.099556 0.253215 0.887255 O\n0.900444 0.253215 0.387255 O\n0.900444 0.746785 0.112745 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Eu",
"Ta",
"O"
],
"chemical_system": "Eu-O-Ta",
"density": 8.173144821736894,
"density_atomic": 0.07440461525692058,
"volume": 161.28031787495667,
"volume_molar": 8.093773133837777,
"formula_full": "Eu2 Ta2 O8",
"formula_reduced": "EuTaO4",
"formula_anonymous": "ABC4",
"energy": -124.11646605,
"energy_per_atom": -10.3430388375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.62046605,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999991,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.104000Z",
"spacegroup": 13
},
{
"id": "mp-1228848",
"created_at": "2022-09-04T14:47:05.732573Z",
"structure_string": "Cs2 B2 S4\n1.0\n4.784145 0.000000 0.000000\n0.000000 6.274591 0.000000\n2.392072 3.137295 8.995931\nCs B S\n2 2 4\ndirect\n0.141638 0.141638 0.716725 Cs\n0.858362 0.858362 0.283275 Cs\n0.567139 0.567139 0.865722 B\n0.432861 0.432861 0.134278 B\n0.663814 0.663814 0.672371 S\n0.336186 0.336186 0.327629 S\n0.500000 0.273024 0.000000 S\n0.500000 0.726976 0.000000 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"B",
"S"
],
"chemical_system": "B-Cs-S",
"density": 2.556147062477933,
"density_atomic": 0.029624710507405654,
"volume": 270.0448329444482,
"volume_molar": 20.328099943776905,
"formula_full": "Cs2 B2 S4",
"formula_reduced": "CsBS2",
"formula_anonymous": "ABC2",
"energy": -40.47040323,
"energy_per_atom": -5.05880040375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.45840323,
"band_gap": 2.8051,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.508000Z",
"spacegroup": 71
},
{
"id": "mp-22125",
"created_at": "2022-09-04T14:47:05.732845Z",
"structure_string": "Np1 Co2 Ge2\n1.0\n3.766870 0.000000 -1.391904\n-0.514326 3.731592 -1.391904\n-0.063470 -0.072818 5.621271\nNp Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.250000 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.627233 0.627233 0.254466 Ge\n0.372767 0.372767 0.745534 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Np",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Np",
"density": 10.613394075144008,
"density_atomic": 0.06389664542410774,
"volume": 78.25136932953191,
"volume_molar": 9.424815215303761,
"formula_full": "Np1 Co2 Ge2",
"formula_reduced": "Np(CoGe)2",
"formula_anonymous": "AB2C2",
"energy": -37.73254718,
"energy_per_atom": -7.546509435999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.73254718,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2546675,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.877000Z",
"spacegroup": 139
}
]
}