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=-is_magnetic&page=123",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=121",
"results": [
{
"id": "mp-1178844",
"created_at": "2022-09-04T14:39:16.377631Z",
"structure_string": "Zn4 Cl10 O4\n1.0\n6.586520 0.000000 0.000000\n-0.018330 6.614238 0.000000\n-3.272446 -3.221957 11.245603\nZn Cl O\n4 10 4\ndirect\n0.841371 0.345274 0.665105 Zn\n0.653485 0.161811 0.333657 Zn\n0.070679 0.075591 0.163440 Zn\n0.926751 0.925765 0.833994 Zn\n0.977384 0.673285 0.672715 Cl\n0.324347 0.025777 0.326064 Cl\n0.748307 0.952306 0.173121 Cl\n0.051240 0.247164 0.825769 Cl\n0.501270 0.350924 0.664464 Cl\n0.646890 0.501507 0.337568 Cl\n0.063929 0.410389 0.157536 Cl\n0.589863 0.921079 0.839313 Cl\n0.893844 0.107849 0.499436 Cl\n0.147318 0.854137 0.000326 Cl\n0.343143 0.784282 0.536511 O\n0.225110 0.643998 0.461197 O\n0.511856 0.436564 0.034278 O\n0.558365 0.503994 0.959960 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zn",
"Cl",
"O"
],
"chemical_system": "Cl-O-Zn",
"density": 2.30538733568931,
"density_atomic": 0.03674124972867166,
"volume": 489.91256783389684,
"volume_molar": 16.39068024215986,
"formula_full": "Zn4 Cl10 O4",
"formula_reduced": "Zn2Cl5O2",
"formula_anonymous": "A2B2C5",
"energy": -55.50501031,
"energy_per_atom": -3.083611683888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.86101031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8977576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.932000Z",
"spacegroup": 1
},
{
"id": "mp-756046",
"created_at": "2022-09-04T14:39:10.226605Z",
"structure_string": "Li6 Fe6 B6 O18\n1.0\n-0.000115 0.000306 3.125637\n8.352463 0.004270 -0.000271\n0.007408 14.454222 0.001408\nLi Fe B O\n6 6 6 18\ndirect\n0.000077 0.189095 0.179057 Li\n0.999994 0.689132 0.679072 Li\n0.999863 0.636641 0.005258 Li\n0.000103 0.136693 0.505268 Li\n0.000033 0.673549 0.315922 Li\n0.999925 0.173537 0.815898 Li\n0.500022 0.312048 0.994572 Fe\n0.499912 0.351746 0.658759 Fe\n0.500090 0.335759 0.346740 Fe\n0.500041 0.812018 0.494628 Fe\n0.499806 0.851811 0.158751 Fe\n0.499960 0.835704 0.846695 Fe\n0.499913 0.000246 0.333380 B\n0.499958 0.500259 0.833405 B\n0.999983 0.999690 0.999857 B\n0.000030 0.499774 0.499869 B\n0.499640 0.500251 0.166663 B\n0.500607 0.000277 0.666694 B\n0.000008 0.649863 0.457458 O\n0.999993 0.149742 0.957431 O\n0.999922 0.987959 0.096064 O\n0.000054 0.488209 0.596061 O\n0.000047 0.361254 0.446117 O\n0.999992 0.861217 0.946083 O\n0.500067 0.847611 0.296289 O\n0.500058 0.347629 0.796316 O\n0.499998 0.020921 0.428402 O\n0.499974 0.520936 0.928413 O\n0.499657 0.132336 0.275493 O\n0.499669 0.632338 0.775500 O\n0.500342 0.346677 0.129385 O\n0.499999 0.846699 0.629437 O\n0.500211 0.521060 0.262194 O\n0.499962 0.021242 0.762223 O\n0.497967 0.633017 0.108302 O\n0.502122 0.133063 0.608341 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.210473409789692,
"density_atomic": 0.09540141117415198,
"volume": 377.3529086931769,
"volume_molar": 6.31242314540483,
"formula_full": "Li6 Fe6 B6 O18",
"formula_reduced": "LiFeBO3",
"formula_anonymous": "ABCD3",
"energy": -273.65547115,
"energy_per_atom": -7.601540865277777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.75347115,
"band_gap": 2.6311,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.88e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.763000Z",
"spacegroup": 174
},
{
"id": "mp-558711",
"created_at": "2022-09-04T14:39:07.445608Z",
"structure_string": "V6 Cd10 P12 O50\n1.0\n2.403419 8.572902 0.000000\n-2.403419 8.572902 0.000000\n0.000000 5.591743 23.990993\nV Cd P O\n6 10 12 50\ndirect\n0.773407 0.764900 0.087058 V\n0.060420 0.939580 0.250000 V\n0.226593 0.235100 0.912942 V\n0.939580 0.060420 0.750000 V\n0.235100 0.226593 0.412942 V\n0.764900 0.773407 0.587058 V\n0.583905 0.536838 0.116444 Cd\n0.536838 0.583905 0.616444 Cd\n0.416095 0.463162 0.883556 Cd\n0.463162 0.416095 0.383556 Cd\n0.692943 0.641010 0.291376 Cd\n0.358990 0.307057 0.208624 Cd\n0.307057 0.358990 0.708624 Cd\n0.641010 0.692943 0.791376 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.188931 0.163731 0.674524 P\n0.811069 0.836269 0.325476 P\n0.163731 0.188931 0.174524 P\n0.836269 0.811069 0.825476 P\n0.673918 0.625995 0.496925 P\n0.115854 0.027148 0.359206 P\n0.374005 0.326082 0.003075 P\n0.625995 0.673918 0.996925 P\n0.972852 0.884146 0.140794 P\n0.884146 0.972852 0.640794 P\n0.027148 0.115854 0.859206 P\n0.326082 0.374005 0.503075 P\n0.437175 0.197366 0.951532 O\n0.137571 0.855715 0.092354 O\n0.019323 0.291684 0.864415 O\n0.708316 0.980677 0.635585 O\n0.754702 0.054631 0.811805 O\n0.686710 0.911852 0.270801 O\n0.942168 0.569840 0.354081 O\n0.662027 0.209535 0.147838 O\n0.313290 0.088148 0.729199 O\n0.144285 0.862429 0.407646 O\n0.280896 0.719104 0.750000 O\n0.337973 0.790465 0.852162 O\n0.444472 0.694188 0.522196 O\n0.569840 0.942168 0.854081 O\n0.911852 0.686710 0.770801 O\n0.057832 0.430160 0.645919 O\n0.868065 0.258054 0.803312 O\n0.945369 0.245298 0.688195 O\n0.131935 0.741946 0.196688 O\n0.873110 0.547282 0.958092 O\n0.741946 0.131935 0.696688 O\n0.054631 0.754702 0.311805 O\n0.100659 0.562467 0.862170 O\n0.655404 0.074548 0.035972 O\n0.790465 0.337973 0.352162 O\n0.802634 0.562825 0.548468 O\n0.126890 0.452718 0.041908 O\n0.344596 0.925452 0.964028 O\n0.862429 0.144285 0.907646 O\n0.694188 0.444472 0.022196 O\n0.719104 0.280896 0.250000 O\n0.437533 0.899341 0.637830 O\n0.855715 0.137571 0.592354 O\n0.074548 0.655404 0.535972 O\n0.547282 0.873110 0.458092 O\n0.305812 0.555528 0.977804 O\n0.430160 0.057832 0.145919 O\n0.258054 0.868065 0.303312 O\n0.555528 0.305812 0.477804 O\n0.899341 0.437533 0.137830 O\n0.925452 0.344596 0.464028 O\n0.291684 0.019323 0.364415 O\n0.088148 0.313290 0.229199 O\n0.980677 0.708316 0.135585 O\n0.562467 0.100659 0.362170 O\n0.197366 0.437175 0.451532 O\n0.245298 0.945369 0.188195 O\n0.209535 0.662027 0.647838 O\n0.452718 0.126890 0.541908 O\n0.562825 0.802634 0.048468 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"V",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P-V",
"density": 4.369412287725964,
"density_atomic": 0.07889673547695246,
"volume": 988.6340610732314,
"volume_molar": 7.632940353735173,
"formula_full": "V6 Cd10 P12 O50",
"formula_reduced": "V3Cd5P6O25",
"formula_anonymous": "A3B5C6D25",
"energy": -566.2257622899999,
"energy_per_atom": -7.2593046447435885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.67576229,
"band_gap": 1.9370000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.000056,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.042000Z",
"spacegroup": 15
},
{
"id": "mp-567527",
"created_at": "2022-09-04T14:39:10.236878Z",
"structure_string": "Eu2 Al40 V4\n1.0\n0.000000 7.278529 7.278529\n7.278529 0.000000 7.278529\n7.278529 7.278529 0.000000\nEu Al V\n2 40 4\ndirect\n0.000000 0.000000 0.000000 Eu\n0.250000 0.250000 0.250000 Eu\n0.068344 0.799380 0.799380 Al\n0.450620 0.917103 0.181656 Al\n0.799380 0.332897 0.799380 Al\n0.450620 0.917103 0.450620 Al\n0.181656 0.450620 0.450620 Al\n0.181656 0.917103 0.450620 Al\n0.332897 0.068344 0.799380 Al\n0.799380 0.068344 0.332897 Al\n0.611125 0.888875 0.611125 Al\n0.361125 0.638875 0.638875 Al\n0.917103 0.181656 0.450620 Al\n0.917103 0.450620 0.450620 Al\n0.450620 0.450620 0.181656 Al\n0.638875 0.361125 0.361125 Al\n0.888875 0.611125 0.888875 Al\n0.361125 0.638875 0.361125 Al\n0.888875 0.611125 0.611125 Al\n0.332897 0.799380 0.068344 Al\n0.068344 0.799380 0.332897 Al\n0.638875 0.361125 0.638875 Al\n0.450620 0.450620 0.917103 Al\n0.799380 0.799380 0.332897 Al\n0.068344 0.332897 0.799380 Al\n0.638875 0.638875 0.361125 Al\n0.125000 0.125000 0.625000 Al\n0.332897 0.799380 0.799380 Al\n0.361125 0.361125 0.638875 Al\n0.611125 0.888875 0.888875 Al\n0.611125 0.611125 0.888875 Al\n0.917103 0.450620 0.181656 Al\n0.799380 0.068344 0.799380 Al\n0.888875 0.888875 0.611125 Al\n0.799380 0.332897 0.068344 Al\n0.125000 0.125000 0.125000 Al\n0.450620 0.181656 0.450620 Al\n0.450620 0.181656 0.917103 Al\n0.181656 0.450620 0.917103 Al\n0.625000 0.125000 0.125000 Al\n0.799380 0.799380 0.068344 Al\n0.125000 0.625000 0.125000 Al\n0.625000 0.625000 0.125000 V\n0.625000 0.125000 0.625000 V\n0.125000 0.625000 0.625000 V\n0.625000 0.625000 0.625000 V\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Eu",
"Al",
"V"
],
"chemical_system": "Al-Eu-V",
"density": 3.417063209447198,
"density_atomic": 0.05964815101651688,
"volume": 771.1890346318088,
"volume_molar": 10.096106345915798,
"formula_full": "Eu2 Al40 V4",
"formula_reduced": "Eu(Al10V)2",
"formula_anonymous": "AB2C20",
"energy": -217.72474795,
"energy_per_atom": -4.733146694565217,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.72474795,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.4154337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.113000Z",
"spacegroup": 227
},
{
"id": "mp-1173866",
"created_at": "2022-09-04T14:39:07.440181Z",
"structure_string": "Na12 S12 O30\n1.0\n5.655222 -0.083546 -0.202994\n-0.055446 5.965215 -1.646924\n-0.338545 1.128438 26.806721\nNa S O\n12 12 30\ndirect\n0.253380 0.885608 0.439388 Na\n0.276646 0.884010 0.787027 Na\n0.271518 0.886820 0.109311 Na\n0.245828 0.351265 0.013294 Na\n0.225745 0.339525 0.344142 Na\n0.206928 0.367575 0.685607 Na\n0.700946 0.154761 0.563125 Na\n0.716606 0.109522 0.229262 Na\n0.740640 0.122068 0.888069 Na\n0.750377 0.689230 0.310388 Na\n0.790705 0.665829 0.978459 Na\n0.765354 0.712951 0.660444 Na\n0.232398 0.425235 0.236106 S\n0.264402 0.443132 0.907768 S\n0.216232 0.443535 0.574542 S\n0.229575 0.806767 0.242573 S\n0.233992 0.840376 0.923109 S\n0.170259 0.845382 0.573525 S\n0.743749 0.560317 0.424083 S\n0.763414 0.554829 0.093786 S\n0.748686 0.555057 0.770867 S\n0.761426 0.156370 0.404567 S\n0.781052 0.150201 0.070588 S\n0.815938 0.187695 0.774489 S\n0.015083 0.401016 0.265570 O\n0.045475 0.392411 0.935161 O\n0.003701 0.419262 0.605841 O\n0.225793 0.841250 0.190003 O\n0.158556 0.846426 0.517973 O\n0.337175 0.891883 0.876134 O\n0.451901 0.410319 0.269738 O\n0.483790 0.424207 0.942851 O\n0.442024 0.436328 0.607283 O\n0.324839 0.030044 0.702325 O\n0.529490 0.589067 0.066958 O\n0.513197 0.588240 0.394852 O\n0.513050 0.550262 0.741801 O\n0.449590 0.900460 0.273389 O\n0.427930 0.944020 0.661365 O\n0.558377 0.142013 0.480088 O\n0.584935 0.142714 0.147006 O\n0.618523 0.106395 0.800793 O\n0.824994 0.095238 0.126978 O\n0.038237 0.204294 0.806746 O\n0.802334 0.106057 0.461400 O\n0.998448 0.113270 0.381382 O\n0.016529 0.107756 0.046538 O\n0.842112 0.061224 0.721516 O\n0.949519 0.600215 0.392625 O\n0.964978 0.600632 0.061737 O\n0.945871 0.585536 0.736347 O\n0.011712 0.887940 0.268894 O\n0.966172 0.859655 0.922511 O\n0.932272 0.887106 0.596608 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Na",
"S",
"O"
],
"chemical_system": "Na-O-S",
"density": 2.0717121244382213,
"density_atomic": 0.05906439575272957,
"volume": 914.2563690326837,
"volume_molar": 10.195889898224678,
"formula_full": "Na12 S12 O30",
"formula_reduced": "Na2S2O5",
"formula_anonymous": "A2B2C5",
"energy": -287.8745098,
"energy_per_atom": -5.331009440740741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.0445098,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.876000Z",
"spacegroup": 1
},
{
"id": "mp-1201008",
"created_at": "2022-09-04T14:39:10.254115Z",
"structure_string": "Cs4 K2 Cr2 C12 N12\n1.0\n8.428039 0.000000 0.000000\n0.000000 7.836629 0.000000\n0.000000 7.703088 11.421672\nCs K Cr C N\n4 2 2 12 12\ndirect\n0.077105 0.278387 0.247468 Cs\n0.422895 0.278387 0.747468 Cs\n0.922895 0.721613 0.752532 Cs\n0.577105 0.721613 0.252532 Cs\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.371791 0.250160 0.463918 C\n0.128209 0.250160 0.963918 C\n0.628209 0.749840 0.536082 C\n0.871791 0.749840 0.036082 C\n0.703797 0.171514 0.453849 C\n0.796203 0.171514 0.953849 C\n0.296203 0.828486 0.546151 C\n0.203797 0.828486 0.046151 C\n0.472095 0.087534 0.330717 C\n0.027905 0.087534 0.830717 C\n0.527905 0.912466 0.669283 C\n0.972095 0.912466 0.169283 C\n0.298297 0.395259 0.442136 N\n0.201703 0.395259 0.942136 N\n0.701703 0.604741 0.557864 N\n0.798297 0.604741 0.057864 N\n0.819273 0.272995 0.425608 N\n0.680727 0.272995 0.925608 N\n0.180727 0.727005 0.574392 N\n0.319273 0.727005 0.074392 N\n0.453189 0.138343 0.233386 N\n0.046811 0.138343 0.733386 N\n0.546811 0.861657 0.766614 N\n0.953189 0.861657 0.266614 N\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Cs",
"K",
"Cr",
"C",
"N"
],
"chemical_system": "C-Cr-Cs-K-N",
"density": 2.2584951661549524,
"density_atomic": 0.0424193950338759,
"volume": 754.3719087564774,
"volume_molar": 14.196668187254325,
"formula_full": "Cs4 K2 Cr2 C12 N12",
"formula_reduced": "Cs2KCr(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -244.99614567,
"energy_per_atom": -7.6561295521875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.66414567,
"band_gap": 0.3226,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9942539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.279000Z",
"spacegroup": 14
},
{
"id": "mp-1041835",
"created_at": "2022-09-04T14:39:16.360401Z",
"structure_string": "Al1 Sn1 W2 O8\n1.0\n4.971054 0.000000 0.000000\n-0.494656 5.438588 0.000000\n-1.278360 -2.539137 5.557805\nAl Sn W O\n1 1 2 8\ndirect\n0.532189 0.152136 0.897806 Al\n0.989985 0.727641 0.893217 Sn\n0.275144 0.604296 0.384109 W\n0.812590 0.022707 0.436947 W\n0.357542 0.361381 0.110361 O\n0.119382 0.367955 0.497257 O\n0.427127 0.894937 0.279381 O\n0.207667 0.954979 0.654391 O\n0.759731 0.039355 0.090765 O\n0.739054 0.280926 0.739390 O\n0.653102 0.749901 0.589477 O\n0.926389 0.665288 0.230804 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Al",
"Sn",
"W",
"O"
],
"chemical_system": "Al-O-Sn-W",
"density": 7.0879000537107855,
"density_atomic": 0.0798625733367746,
"volume": 150.25811839792442,
"volume_molar": 7.540629494375388,
"formula_full": "Al1 Sn1 W2 O8",
"formula_reduced": "AlSn(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -99.39639575,
"energy_per_atom": -8.283032979166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.02439575,
"band_gap": 1.1757,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.826000Z",
"spacegroup": 1
},
{
"id": "mp-1196601",
"created_at": "2022-09-04T14:39:10.238773Z",
"structure_string": "K4 Co2 C8 S8 N8 O6\n1.0\n0.000000 0.000000 4.534668\n11.323922 0.000000 0.000000\n0.000000 15.537444 0.000000\nK Co C S N O\n4 2 8 8 8 6\ndirect\n0.737866 0.129619 0.619397 K\n0.737866 0.870381 0.380603 K\n0.262134 0.629619 0.880603 K\n0.262134 0.370381 0.119397 K\n0.227153 0.000000 0.000000 Co\n0.772847 0.500000 0.500000 Co\n0.596207 0.914664 0.842571 C\n0.596207 0.085336 0.157429 C\n0.403793 0.414664 0.657429 C\n0.403793 0.585336 0.342571 C\n0.898738 0.765565 0.046355 C\n0.898738 0.234435 0.953645 C\n0.101262 0.265565 0.453645 C\n0.101262 0.734435 0.546355 C\n0.796547 0.842253 0.769017 S\n0.796547 0.157747 0.230983 S\n0.203453 0.342253 0.730983 S\n0.203453 0.657747 0.269017 S\n0.754026 0.637939 0.069835 S\n0.754026 0.362061 0.930165 S\n0.245974 0.137939 0.430165 S\n0.245974 0.862061 0.569835 S\n0.444520 0.955572 0.896788 N\n0.444520 0.044428 0.103212 N\n0.555480 0.455572 0.603212 N\n0.555480 0.544428 0.396788 N\n0.007732 0.856573 0.025425 N\n0.007732 0.143427 0.974575 N\n0.992267 0.356573 0.474575 N\n0.992267 0.643427 0.525425 N\n0.873188 0.500000 0.000000 O\n0.126812 0.000000 0.500000 O\n0.224177 0.208854 0.704983 O\n0.224177 0.791146 0.295017 O\n0.775823 0.708854 0.795017 O\n0.775823 0.291146 0.204983 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"K",
"Co",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Co-K-N-O-S",
"density": 1.7376788615233323,
"density_atomic": 0.04512119144962612,
"volume": 797.8512721719874,
"volume_molar": 13.346590740457719,
"formula_full": "K4 Co2 C8 S8 N8 O6",
"formula_reduced": "K2CoC4S4N4O3",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -233.36181975,
"energy_per_atom": -6.482272770833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.07581975,
"band_gap": 0.8958999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.999981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.880000Z",
"spacegroup": 18
},
{
"id": "mp-18611",
"created_at": "2022-09-04T14:39:10.242643Z",
"structure_string": "Ba12 Ni4 Sb8 O36\n1.0\n5.878517 0.000000 0.000000\n0.000000 10.181890 0.000000\n0.000000 0.000000 14.522093\nBa Ni Sb O\n12 4 8 36\ndirect\n0.500000 0.166667 0.909523 Ba\n0.000000 0.666667 0.909523 Ba\n0.000000 0.333333 0.409522 Ba\n0.500000 0.833333 0.409522 Ba\n0.500000 0.166667 0.606291 Ba\n0.000000 0.666667 0.606291 Ba\n0.000000 0.333333 0.106291 Ba\n0.500000 0.833333 0.106291 Ba\n0.000000 0.000000 0.743892 Ba\n0.500000 0.500000 0.743892 Ba\n0.000000 0.000000 0.243892 Ba\n0.500000 0.500000 0.243892 Ba\n0.500000 0.833333 0.650085 Ni\n0.000000 0.666667 0.150085 Ni\n0.000000 0.333333 0.650085 Ni\n0.500000 0.166667 0.150085 Ni\n0.000000 0.000000 0.001513 Sb\n0.500000 0.500000 0.001513 Sb\n0.000000 0.000000 0.501513 Sb\n0.500000 0.500000 0.501513 Sb\n0.000000 0.333333 0.836368 Sb\n0.500000 0.833333 0.836368 Sb\n0.500000 0.166667 0.336368 Sb\n0.000000 0.666667 0.336368 Sb\n0.752836 0.082388 0.415459 O\n0.252836 0.582388 0.415459 O\n0.252836 0.417612 0.915459 O\n0.752836 0.917612 0.915459 O\n0.000000 0.164776 0.915459 O\n0.500000 0.664776 0.915459 O\n0.500000 0.335224 0.415459 O\n0.000000 0.835224 0.415459 O\n0.247164 0.082388 0.415459 O\n0.747164 0.582388 0.415459 O\n0.747164 0.417612 0.915459 O\n0.247164 0.917612 0.915459 O\n0.267118 0.244294 0.253390 O\n0.767118 0.744294 0.253390 O\n0.767118 0.255706 0.753390 O\n0.267118 0.755706 0.753390 O\n0.000000 0.488588 0.753390 O\n0.500000 0.988588 0.753390 O\n0.500000 0.011412 0.253390 O\n0.000000 0.511412 0.253390 O\n0.732882 0.244294 0.253390 O\n0.232882 0.744294 0.253390 O\n0.232882 0.255706 0.753390 O\n0.732882 0.755706 0.753390 O\n0.741895 0.419368 0.575590 O\n0.241895 0.919368 0.575590 O\n0.241895 0.080632 0.075590 O\n0.741895 0.580632 0.075590 O\n0.500000 0.338737 0.075590 O\n0.000000 0.838737 0.075590 O\n0.000000 0.161263 0.575590 O\n0.500000 0.661263 0.575590 O\n0.258105 0.419368 0.575590 O\n0.758105 0.919368 0.575590 O\n0.758105 0.080632 0.075590 O\n0.258105 0.580632 0.075590 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ba",
"Ni",
"Sb",
"O"
],
"chemical_system": "Ba-Ni-O-Sb",
"density": 6.557927927598557,
"density_atomic": 0.06902809011927696,
"volume": 869.2113586848934,
"volume_molar": 8.724188586985461,
"formula_full": "Ba12 Ni4 Sb8 O36",
"formula_reduced": "Ba3NiSb2O9",
"formula_anonymous": "AB2C3D9",
"energy": -402.00053875,
"energy_per_atom": -6.700008979166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.10453875,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.631000Z",
"spacegroup": 186
},
{
"id": "mp-1216151",
"created_at": "2022-09-04T14:39:17.754837Z",
"structure_string": "Zn3 Fe9 P8 O32\n1.0\n6.127978 0.000000 0.000000\n0.031595 9.659870 0.000000\n0.033972 0.046603 10.570572\nZn Fe P O\n3 9 8 32\ndirect\n0.000256 0.749990 0.499979 Zn\n0.999744 0.250010 0.500021 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Fe\n0.736460 0.742007 0.217347 Fe\n0.735343 0.240717 0.217438 Fe\n0.263879 0.990177 0.282913 Fe\n0.264431 0.491099 0.282696 Fe\n0.264657 0.759283 0.782562 Fe\n0.263540 0.257993 0.782653 Fe\n0.735569 0.508901 0.717304 Fe\n0.736121 0.009823 0.717087 Fe\n0.762228 0.965051 0.400825 P\n0.762418 0.464942 0.400299 P\n0.238348 0.715674 0.099949 P\n0.238075 0.214093 0.099668 P\n0.237582 0.535058 0.599701 P\n0.237772 0.034949 0.599175 P\n0.761925 0.785907 0.900332 P\n0.761652 0.284326 0.900051 P\n0.754129 0.842316 0.037713 O\n0.753621 0.340360 0.037246 O\n0.245112 0.592702 0.462295 O\n0.245340 0.092665 0.461907 O\n0.246379 0.659640 0.962754 O\n0.245871 0.157684 0.962287 O\n0.754660 0.907335 0.538093 O\n0.754888 0.407298 0.537705 O\n0.776983 0.624554 0.395078 O\n0.777455 0.124541 0.395380 O\n0.222340 0.875595 0.104691 O\n0.221642 0.373479 0.104150 O\n0.222545 0.875459 0.604620 O\n0.223017 0.375446 0.604922 O\n0.778358 0.626521 0.895850 O\n0.777660 0.124405 0.895309 O\n0.572353 0.909898 0.318826 O\n0.572862 0.409764 0.318082 O\n0.428244 0.659628 0.182035 O\n0.428021 0.159028 0.182093 O\n0.427138 0.590236 0.681918 O\n0.427647 0.090102 0.681174 O\n0.571979 0.840972 0.817907 O\n0.571756 0.340372 0.817965 O\n0.971430 0.890307 0.340921 O\n0.972116 0.390532 0.340473 O\n0.029588 0.642120 0.160217 O\n0.028884 0.140011 0.159758 O\n0.027884 0.609468 0.659527 O\n0.028570 0.109693 0.659079 O\n0.971116 0.859989 0.840242 O\n0.970412 0.357880 0.839783 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Zn",
"density": 3.8707863507605453,
"density_atomic": 0.08310293754823043,
"volume": 625.7299866183523,
"volume_molar": 7.2466039560935265,
"formula_full": "Zn3 Fe9 P8 O32",
"formula_reduced": "Zn3Fe9(PO4)8",
"formula_anonymous": "A3B8C9D32",
"energy": -401.41030899,
"energy_per_atom": -7.719429019038461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.12230899,
"band_gap": 3.315500000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.0000017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.785000Z",
"spacegroup": 2
},
{
"id": "mp-752885",
"created_at": "2022-09-04T14:39:17.769434Z",
"structure_string": "Li4 V4 O4 F12\n1.0\n-2.233567 -0.158901 4.970693\n5.714110 4.746394 -0.001125\n-5.634330 4.660954 -0.241107\nLi V O F\n4 4 4 12\ndirect\n0.500022 0.250005 0.749965 Li\n0.499990 0.750006 0.250048 Li\n0.000013 0.500007 0.999995 Li\n0.000013 0.000008 0.500003 Li\n0.999760 0.499850 0.499935 V\n0.500012 0.249996 0.249977 V\n0.499859 0.749927 0.749833 V\n0.000061 0.000049 0.000040 V\n0.314335 0.163248 0.057119 O\n0.314174 0.663187 0.556969 O\n0.685792 0.836823 0.942917 O\n0.685778 0.336782 0.443119 O\n0.832659 0.213626 0.070773 F\n0.832586 0.713556 0.570692 F\n0.167403 0.786416 0.929259 F\n0.167413 0.286440 0.429304 F\n0.634704 0.504183 0.170784 F\n0.634603 0.004128 0.670723 F\n0.365347 0.495845 0.829236 F\n0.365436 0.995888 0.329289 F\n0.137249 0.571682 0.243376 F\n0.137220 0.071689 0.743398 F\n0.862745 0.428311 0.756601 F\n0.862826 0.928349 0.256644 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.2480440249980043,
"density_atomic": 0.08967272449593214,
"volume": 267.63991096410507,
"volume_molar": 6.7156884034154505,
"formula_full": "Li4 V4 O4 F12",
"formula_reduced": "LiVOF3",
"formula_anonymous": "ABCD3",
"energy": -157.53115105,
"energy_per_atom": -6.563797960416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.43915105,
"band_gap": 1.2543,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.567000Z",
"spacegroup": 2
},
{
"id": "mp-1211997",
"created_at": "2022-09-04T14:39:23.635295Z",
"structure_string": "K4 Ga2 O2 F10\n1.0\n4.957579 3.861035 -0.441935\n4.957579 -3.861035 -0.441935\n-0.086298 0.000000 -8.058924\nK Ga O F\n4 2 2 10\ndirect\n0.193419 0.203661 0.966781 K\n0.806581 0.796339 0.033219 K\n0.796339 0.806581 0.533219 K\n0.203661 0.193419 0.466781 K\n0.295347 0.704653 0.750000 Ga\n0.704653 0.295347 0.250000 Ga\n0.569204 0.430796 0.750000 O\n0.430796 0.569204 0.250000 O\n0.497342 0.865403 0.810774 F\n0.502658 0.134597 0.189226 F\n0.134597 0.502658 0.689226 F\n0.865403 0.497342 0.310774 F\n0.050278 0.949722 0.750000 F\n0.949722 0.050278 0.250000 F\n0.379551 0.760032 0.523421 F\n0.620449 0.239968 0.476579 F\n0.239968 0.620449 0.976579 F\n0.760032 0.379551 0.023421 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Ga",
"O",
"F"
],
"chemical_system": "F-Ga-K-O",
"density": 2.7844204393421452,
"density_atomic": 0.058287804346960445,
"volume": 308.81245573867034,
"volume_molar": 10.331733760553016,
"formula_full": "K4 Ga2 O2 F10",
"formula_reduced": "K2GaOF5",
"formula_anonymous": "ABC2D5",
"energy": -84.01290443,
"energy_per_atom": -4.6673835794444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.01890443000002,
"band_gap": 0.6926000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.998879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.698000Z",
"spacegroup": 15
}
]
}