HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=1745",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=1743",
"results": [
{
"id": "mp-771345",
"created_at": "2022-09-04T14:40:11.812347Z",
"structure_string": "Li12 Ni4 P4 C4 O28\n1.0\n0.148663 5.097664 -0.000322\n-8.273862 -0.155094 6.437475\n8.274148 0.154254 6.437708\nLi Ni P C O\n12 4 4 4 28\ndirect\n0.030418 0.759135 0.755871 Li\n0.030811 0.259037 0.255632 Li\n0.969917 0.505553 0.508992 Li\n0.969590 0.005552 0.008942 Li\n0.420671 0.026823 0.201918 Li\n0.420607 0.526868 0.702055 Li\n0.579113 0.952009 0.776585 Li\n0.579725 0.452411 0.277182 Li\n0.436599 0.941734 0.459706 Li\n0.436450 0.441691 0.959787 Li\n0.563152 0.209802 0.691627 Li\n0.563516 0.710084 0.191708 Li\n0.059022 0.737178 0.008751 Ni\n0.940740 0.258581 0.987360 Ni\n0.058792 0.237447 0.508516 Ni\n0.941044 0.758557 0.487568 Ni\n0.960853 0.954451 0.290733 P\n0.960898 0.454551 0.790761 P\n0.039056 0.040811 0.704539 P\n0.039180 0.540676 0.204660 P\n0.526624 0.299215 0.439998 C\n0.526973 0.799172 0.939798 C\n0.473392 0.689956 0.549108 C\n0.473072 0.189958 0.049221 C\n0.349298 0.347286 0.380207 O\n0.349968 0.847134 0.879776 O\n0.650716 0.630035 0.597025 O\n0.650440 0.130075 0.097120 O\n0.772525 0.329836 0.423780 O\n0.773057 0.829649 0.923664 O\n0.227455 0.673702 0.579677 O\n0.227120 0.173630 0.079836 O\n0.084226 0.911790 0.147624 O\n0.084077 0.411900 0.647622 O\n0.915918 0.897648 0.661940 O\n0.916113 0.397490 0.162018 O\n0.053511 0.101889 0.333149 O\n0.054043 0.601927 0.833158 O\n0.946224 0.083233 0.851936 O\n0.946163 0.583024 0.352041 O\n0.456138 0.222899 0.515756 O\n0.456275 0.723080 0.015752 O\n0.543862 0.765914 0.472996 O\n0.543414 0.265903 0.973092 O\n0.659179 0.932303 0.290250 O\n0.659197 0.432530 0.790397 O\n0.340706 0.040535 0.682375 O\n0.340859 0.540536 0.182623 O\n0.090534 0.880395 0.381753 O\n0.090481 0.380437 0.881756 O\n0.909215 0.131683 0.630366 O\n0.909068 0.631481 0.130490 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Ni-O-P",
"density": 2.869737607734299,
"density_atomic": 0.09580755981600309,
"volume": 542.754664661799,
"volume_molar": 6.28566343988452,
"formula_full": "Li12 Ni4 P4 C4 O28",
"formula_reduced": "Li3NiPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -361.98579559,
"energy_per_atom": -6.9612652998076925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.58579559,
"band_gap": 3.2642,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.275000Z",
"spacegroup": 4
},
{
"id": "mp-754750",
"created_at": "2022-09-04T14:46:28.158618Z",
"structure_string": "Ta8 Cr4 N4 O20\n1.0\n4.772187 -0.011538 -0.000001\n0.011536 -4.772166 9.212613\n0.023075 -9.544360 -0.000015\nTa Cr N O\n8 4 4 20\ndirect\n0.997364 0.326425 0.335470 Ta\n0.997366 0.326425 0.835469 Ta\n0.997362 0.673576 0.161895 Ta\n0.997365 0.673576 0.661893 Ta\n0.515989 0.168735 0.173629 Ta\n0.515992 0.168736 0.673629 Ta\n0.515991 0.831267 0.842361 Ta\n0.515993 0.831265 0.342363 Ta\n0.496770 0.499994 0.998394 Cr\n0.000280 0.999999 0.000132 Cr\n0.000278 0.999998 0.500135 Cr\n0.496729 0.499993 0.498360 Cr\n0.801706 0.168646 0.316532 N\n0.801706 0.168646 0.816530 N\n0.801706 0.831356 0.985177 N\n0.801707 0.831355 0.485176 N\n0.195368 0.500001 0.847683 O\n0.195367 0.500001 0.347686 O\n0.806616 0.500001 0.153310 O\n0.806615 0.500001 0.653306 O\n0.196502 0.827964 0.684268 O\n0.196499 0.827963 0.184269 O\n0.196502 0.172036 0.012232 O\n0.196499 0.172037 0.512231 O\n0.302749 0.000000 0.343549 O\n0.302749 0.000000 0.843548 O\n0.687095 0.000000 0.151375 O\n0.687095 0.000001 0.651375 O\n0.300910 0.332702 0.180202 O\n0.300909 0.332699 0.680200 O\n0.300911 0.667298 0.012904 O\n0.300909 0.667302 0.512899 O\n0.693101 0.332703 0.984104 O\n0.693099 0.332699 0.484106 O\n0.693101 0.667299 0.816806 O\n0.693099 0.667302 0.316804 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O-Ta",
"density": 8.039676924954692,
"density_atomic": 0.08579413356430877,
"volume": 419.60910967199703,
"volume_molar": 7.019292007286231,
"formula_full": "Ta8 Cr4 N4 O20",
"formula_reduced": "Ta2CrNO5",
"formula_anonymous": "ABC2D5",
"energy": -361.985039,
"energy_per_atom": -10.055139972222221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.805039,
"band_gap": 1.3735,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0009329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.367000Z",
"spacegroup": 38
},
{
"id": "mp-778010",
"created_at": "2022-09-04T14:39:13.454392Z",
"structure_string": "La4 Ta8 N4 O20\n1.0\n5.527844 0.000000 0.000000\n0.005100 7.741412 0.000000\n0.079838 0.006335 11.316943\nLa Ta N O\n4 8 4 20\ndirect\n0.446079 0.252215 0.965140 La\n0.950755 0.747598 0.536569 La\n0.043649 0.252329 0.454582 La\n0.551114 0.746241 0.041375 La\n0.962519 0.004101 0.858901 Ta\n0.959819 0.497460 0.859369 Ta\n0.456502 0.003601 0.643225 Ta\n0.458283 0.495494 0.642080 Ta\n0.536195 0.007285 0.356271 Ta\n0.536141 0.504627 0.349843 Ta\n0.049899 0.503468 0.146769 Ta\n0.037012 0.993482 0.142978 Ta\n0.047132 0.249138 0.852281 N\n0.453822 0.248568 0.359563 N\n0.373552 0.555892 0.207625 N\n0.949247 0.750927 0.144486 N\n0.228911 0.964390 0.975973 O\n0.229204 0.535858 0.973325 O\n0.849278 0.750230 0.874671 O\n0.626537 0.447381 0.786397 O\n0.628128 0.051699 0.786174 O\n0.133333 0.941806 0.710795 O\n0.133583 0.557932 0.710741 O\n0.544534 0.750298 0.643497 O\n0.353027 0.249160 0.623687 O\n0.733939 0.465516 0.531393 O\n0.727821 0.033066 0.526248 O\n0.270409 0.962784 0.479020 O\n0.272374 0.536028 0.479206 O\n0.654427 0.749077 0.383677 O\n0.873403 0.443006 0.291789 O\n0.871683 0.055536 0.290435 O\n0.369929 0.944822 0.211307 O\n0.145901 0.248926 0.119915 O\n0.771717 0.464132 0.018558 O\n0.770142 0.035933 0.022133 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"La",
"Ta",
"N",
"O"
],
"chemical_system": "La-N-O-Ta",
"density": 8.157903430601777,
"density_atomic": 0.07433569608155997,
"volume": 484.2895391804949,
"volume_molar": 8.101277148723543,
"formula_full": "La4 Ta8 N4 O20",
"formula_reduced": "LaTa2NO5",
"formula_anonymous": "ABC2D5",
"energy": -361.98069886,
"energy_per_atom": -10.055019412777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.79669886,
"band_gap": 2.0492,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.688000Z",
"spacegroup": 1
},
{
"id": "mp-1239145",
"created_at": "2022-09-04T14:40:28.161097Z",
"structure_string": "Nb4 Cr12 Cu8 S32\n1.0\n11.391727 0.000000 -0.001856\n0.000000 6.972377 0.000000\n-0.005220 0.000000 11.858793\nNb Cr Cu S\n4 12 8 32\ndirect\n0.907206 0.119207 0.180502 Nb\n0.407206 0.880793 0.180502 Nb\n0.862859 0.634428 0.828241 Nb\n0.362859 0.365572 0.828241 Nb\n0.106770 0.865436 0.692196 Cr\n0.606770 0.134564 0.692196 Cr\n0.124112 0.366088 0.330409 Cr\n0.624112 0.633912 0.330409 Cr\n0.167321 0.606252 0.938276 Cr\n0.844336 0.395199 0.458162 Cr\n0.344336 0.604801 0.458162 Cr\n0.667321 0.393748 0.938276 Cr\n0.134895 0.145817 0.981401 Cr\n0.859930 0.891357 0.485950 Cr\n0.359930 0.108643 0.485950 Cr\n0.634895 0.854183 0.981401 Cr\n0.088826 0.359315 0.667899 Cu\n0.889815 0.626004 0.190567 Cu\n0.389815 0.373996 0.190567 Cu\n0.588826 0.640685 0.667899 Cu\n0.120782 0.880832 0.339875 Cu\n0.875776 0.095043 0.823623 Cu\n0.375776 0.904957 0.823623 Cu\n0.620782 0.119168 0.339875 Cu\n0.030537 0.850323 0.885582 S\n0.972101 0.148833 0.385481 S\n0.472101 0.851167 0.385481 S\n0.530537 0.149677 0.885582 S\n0.041386 0.367638 0.136246 S\n0.967538 0.631320 0.637891 S\n0.467538 0.368680 0.637891 S\n0.541386 0.632362 0.136246 S\n0.027883 0.385140 0.867980 S\n0.981681 0.615011 0.369251 S\n0.481681 0.384989 0.369251 S\n0.527883 0.614860 0.867980 S\n0.032009 0.870281 0.150198 S\n0.966009 0.084254 0.644157 S\n0.466009 0.915746 0.644157 S\n0.532009 0.129719 0.150198 S\n0.216617 0.864126 0.519889 S\n0.779535 0.122170 0.016871 S\n0.279535 0.877830 0.016871 S\n0.716617 0.135874 0.519889 S\n0.215023 0.357860 0.512086 S\n0.785891 0.628874 0.021177 S\n0.285891 0.371126 0.021177 S\n0.715023 0.642140 0.512086 S\n0.223455 0.121819 0.786708 S\n0.767267 0.887057 0.297079 S\n0.267267 0.112943 0.297079 S\n0.723455 0.878181 0.786708 S\n0.250961 0.640475 0.766357 S\n0.759480 0.384942 0.279949 S\n0.259480 0.615058 0.279949 S\n0.750961 0.359525 0.766357 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Nb",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-Nb-S",
"density": 4.460292271683184,
"density_atomic": 0.059453460728886215,
"volume": 941.91320931452,
"volume_molar": 10.129167732491757,
"formula_full": "Nb4 Cr12 Cu8 S32",
"formula_reduced": "NbCr3(CuS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -361.9586619,
"energy_per_atom": -6.463547533928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.8626619,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.9968967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.212000Z",
"spacegroup": 7
},
{
"id": "mp-1211795",
"created_at": "2022-09-04T14:46:07.275529Z",
"structure_string": "K2 Na2 Si10 Sn2 W6 O26\n1.0\n8.177344 5.336801 0.000000\n-8.177344 5.336801 0.000000\n0.000000 2.535046 9.001331\nK Na Si Sn W O\n2 2 10 2 6 26\ndirect\n0.602096 0.602096 0.116282 K\n0.397904 0.397904 0.883718 K\n0.873748 0.126252 0.000000 Na\n0.126252 0.873748 0.000000 Na\n0.316104 0.116809 0.244804 Si\n0.683896 0.883191 0.755196 Si\n0.883191 0.683896 0.755196 Si\n0.116809 0.316104 0.244804 Si\n0.811012 0.188988 0.500000 Si\n0.188988 0.811012 0.500000 Si\n0.657425 0.231031 0.228033 Si\n0.342575 0.768969 0.771967 Si\n0.768969 0.342575 0.771967 Si\n0.231031 0.657425 0.228033 Si\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.898159 0.898159 0.272591 W\n0.101841 0.101841 0.727409 W\n0.551162 0.736297 0.424092 W\n0.448838 0.263703 0.575908 W\n0.263703 0.448838 0.575908 W\n0.736297 0.551162 0.424092 W\n0.687533 0.182154 0.396226 O\n0.312467 0.817846 0.603774 O\n0.817846 0.312467 0.603774 O\n0.182154 0.687533 0.396226 O\n0.780421 0.780421 0.767354 O\n0.219579 0.219579 0.232646 O\n0.403943 0.783892 0.143340 O\n0.596057 0.216108 0.856660 O\n0.216108 0.596057 0.856660 O\n0.783892 0.403943 0.143340 O\n0.640537 0.092440 0.144004 O\n0.359463 0.907560 0.855996 O\n0.907560 0.359463 0.855996 O\n0.092440 0.640537 0.144004 O\n0.322523 0.047644 0.098252 O\n0.677477 0.952356 0.901748 O\n0.952356 0.677477 0.901748 O\n0.047644 0.322523 0.098252 O\n0.757313 0.017229 0.600430 O\n0.242687 0.982771 0.399570 O\n0.982771 0.242687 0.399570 O\n0.017229 0.757313 0.600430 O\n0.488977 0.240312 0.253002 O\n0.511023 0.759688 0.746998 O\n0.759688 0.511023 0.746998 O\n0.240312 0.488977 0.253002 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"K",
"Na",
"Si",
"Sn",
"W",
"O"
],
"chemical_system": "K-Na-O-Si-Sn-W",
"density": 4.568455700008188,
"density_atomic": 0.061095782690988726,
"volume": 785.6516094208205,
"volume_molar": 9.856884542193173,
"formula_full": "K2 Na2 Si10 Sn2 W6 O26",
"formula_reduced": "KNaSi5SnW3O13",
"formula_anonymous": "ABCD3E5F13",
"energy": -361.95779295,
"energy_per_atom": -7.540787353125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.46779295,
"band_gap": 0.5925999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9991916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.002000Z",
"spacegroup": 12
},
{
"id": "mp-1101604",
"created_at": "2022-09-04T14:40:03.560153Z",
"structure_string": "Li8 Cr4 P8 O28\n1.0\n6.430166 3.958745 0.000000\n-6.430166 3.958745 0.000000\n0.000000 0.160224 11.230867\nLi Cr P O\n8 4 8 28\ndirect\n0.715556 0.284444 0.250000 Li\n0.706794 0.280049 0.000836 Li\n0.293206 0.719951 0.999164 Li\n0.290442 0.709558 0.250000 Li\n0.284444 0.715556 0.750000 Li\n0.709558 0.290442 0.750000 Li\n0.719951 0.293206 0.499164 Li\n0.280049 0.706794 0.500836 Li\n0.298375 0.296327 0.620079 Cr\n0.296327 0.298375 0.120079 Cr\n0.703673 0.701625 0.879921 Cr\n0.701625 0.703673 0.379921 Cr\n0.916143 0.699732 0.627035 P\n0.911601 0.683513 0.129542 P\n0.300268 0.083857 0.872965 P\n0.683513 0.911601 0.629542 P\n0.699732 0.916143 0.127035 P\n0.316487 0.088399 0.370458 P\n0.088399 0.316487 0.870458 P\n0.083857 0.300268 0.372965 P\n0.413181 0.192046 0.985625 O\n0.909596 0.900384 0.126113 O\n0.413805 0.196232 0.759388 O\n0.273274 0.873750 0.374265 O\n0.571554 0.790496 0.519950 O\n0.900384 0.909596 0.626113 O\n0.803768 0.586195 0.740612 O\n0.586819 0.807954 0.014375 O\n0.428446 0.209504 0.480050 O\n0.090404 0.099616 0.873887 O\n0.134433 0.756620 0.625429 O\n0.756620 0.134433 0.125429 O\n0.803419 0.579829 0.246393 O\n0.243380 0.865567 0.874571 O\n0.807954 0.586819 0.514375 O\n0.209504 0.428446 0.980050 O\n0.790496 0.571554 0.019950 O\n0.726726 0.126250 0.625735 O\n0.586195 0.803768 0.240612 O\n0.196581 0.420171 0.753607 O\n0.420171 0.196581 0.253607 O\n0.873750 0.273274 0.874265 O\n0.192046 0.413181 0.485625 O\n0.579829 0.803419 0.746393 O\n0.196232 0.413805 0.259388 O\n0.126250 0.726726 0.125735 O\n0.865567 0.243380 0.374571 O\n0.099616 0.090404 0.373887 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.785954849211951,
"density_atomic": 0.08394952533727025,
"volume": 571.7721429294361,
"volume_molar": 7.173525682016464,
"formula_full": "Li8 Cr4 P8 O28",
"formula_reduced": "Li2CrP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -361.94158322,
"energy_per_atom": -7.540449650416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.70958322,
"band_gap": 3.4997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9960691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.713000Z",
"spacegroup": 15
},
{
"id": "mp-31629",
"created_at": "2022-09-04T14:46:14.884784Z",
"structure_string": "Ta8 Cr4 O24\n1.0\n4.816995 0.000167 -0.103593\n0.000138 4.830081 -0.000076\n-0.056838 -0.000451 18.777936\nTa Cr O\n8 4 24\ndirect\n0.501776 0.487642 0.415999 Ta\n0.501815 0.487641 0.916006 Ta\n0.998298 0.987633 0.334000 Ta\n0.998227 0.987613 0.834001 Ta\n0.498252 0.512390 0.083998 Ta\n0.498198 0.512423 0.583999 Ta\n0.001735 0.012514 0.165994 Ta\n0.001737 0.012464 0.666000 Ta\n0.999790 0.000113 0.499925 Cr\n0.500031 0.500062 0.750045 Cr\n0.000076 0.999938 0.000005 Cr\n0.500077 0.500203 0.249985 Cr\n0.710465 0.727162 0.155791 O\n0.710363 0.727218 0.655829 O\n0.210381 0.772786 0.405839 O\n0.210445 0.772690 0.905777 O\n0.289629 0.272628 0.344235 O\n0.289691 0.272702 0.844171 O\n0.789460 0.227102 0.094220 O\n0.789451 0.227116 0.594192 O\n0.313565 0.313887 0.500349 O\n0.313639 0.313941 0.000316 O\n0.186355 0.813981 0.249679 O\n0.186423 0.813905 0.749649 O\n0.813660 0.186062 0.250357 O\n0.813525 0.186103 0.750351 O\n0.686383 0.686079 0.999645 O\n0.686490 0.686115 0.499661 O\n0.202646 0.811077 0.088267 O\n0.202631 0.811051 0.588204 O\n0.797031 0.188944 0.411774 O\n0.797336 0.188974 0.911751 O\n0.297387 0.311104 0.161740 O\n0.297391 0.311091 0.661794 O\n0.702838 0.688839 0.338251 O\n0.702802 0.688807 0.838203 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"O"
],
"chemical_system": "Cr-O-Ta",
"density": 7.752359591971689,
"density_atomic": 0.08240476184137081,
"volume": 436.8679575738597,
"volume_molar": 7.308000927898586,
"formula_full": "Ta8 Cr4 O24",
"formula_reduced": "Ta2CrO6",
"formula_anonymous": "AB2C6",
"energy": -361.90918272,
"energy_per_atom": -10.053032853333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.42518272,
"band_gap": 1.1336000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0003405,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.371000Z",
"spacegroup": 14
},
{
"id": "mp-1239154",
"created_at": "2022-09-04T14:41:32.693776Z",
"structure_string": "Nb4 Cr12 Cu8 S32\n1.0\n11.408184 -0.090052 0.000000\n-0.053499 6.999867 0.000000\n0.000000 0.000000 11.858900\nNb Cr Cu S\n4 12 8 32\ndirect\n0.082572 0.887315 0.679008 Nb\n0.917428 0.112685 0.179008 Nb\n0.375286 0.394186 0.827598 Nb\n0.624714 0.605814 0.327598 Nb\n0.386541 0.886285 0.193215 Cr\n0.613459 0.113715 0.693215 Cr\n0.126472 0.376113 0.331781 Cr\n0.873528 0.623887 0.831781 Cr\n0.158101 0.609248 0.954290 Cr\n0.841899 0.390752 0.454290 Cr\n0.349894 0.633105 0.458339 Cr\n0.650106 0.366895 0.958339 Cr\n0.140964 0.115607 0.975654 Cr\n0.859036 0.884393 0.475654 Cr\n0.356976 0.131061 0.476708 Cr\n0.643024 0.868939 0.976708 Cr\n0.116523 0.373673 0.684734 Cu\n0.883477 0.626327 0.184734 Cu\n0.403430 0.377195 0.183457 Cu\n0.596570 0.622805 0.683457 Cu\n0.124989 0.877572 0.319529 Cu\n0.875011 0.122428 0.819529 Cu\n0.371591 0.886350 0.821245 Cu\n0.628409 0.113650 0.321245 Cu\n0.024209 0.849442 0.883781 S\n0.975791 0.150558 0.383781 S\n0.475155 0.874162 0.378471 S\n0.524845 0.125838 0.878471 S\n0.034863 0.385560 0.142232 S\n0.965137 0.614440 0.642232 S\n0.467260 0.337544 0.642546 S\n0.532740 0.662456 0.142546 S\n0.021426 0.383233 0.870139 S\n0.978574 0.616767 0.370139 S\n0.472030 0.388674 0.385405 S\n0.527970 0.611326 0.885405 S\n0.044469 0.875006 0.137458 S\n0.955531 0.124994 0.637458 S\n0.471864 0.879220 0.648657 S\n0.528136 0.120780 0.148657 S\n0.215404 0.880163 0.520516 S\n0.784596 0.119837 0.020516 S\n0.285844 0.873620 0.011865 S\n0.714156 0.126380 0.511865 S\n0.219352 0.377028 0.513183 S\n0.780648 0.622972 0.013183 S\n0.283280 0.361164 0.017625 S\n0.716720 0.638836 0.517625 S\n0.224903 0.122304 0.789774 S\n0.775097 0.877696 0.289774 S\n0.265626 0.124115 0.293855 S\n0.734374 0.875885 0.793855 S\n0.241643 0.633260 0.773403 S\n0.758357 0.366740 0.273403 S\n0.264562 0.622664 0.279532 S\n0.735438 0.377336 0.779532 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Nb",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-Nb-S",
"density": 4.436594072363222,
"density_atomic": 0.059137575608182454,
"volume": 946.9444667638974,
"volume_molar": 10.183272983491666,
"formula_full": "Nb4 Cr12 Cu8 S32",
"formula_reduced": "NbCr3(CuS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -361.90517365,
"energy_per_atom": -6.462592386607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.80917365,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9972199,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.414000Z",
"spacegroup": 4
},
{
"id": "mp-1250887",
"created_at": "2022-09-04T14:47:06.344706Z",
"structure_string": "Mg6 Mn4 Si8 O28\n1.0\n3.823752 8.538257 0.000000\n-3.823752 8.538257 0.000000\n0.000000 5.622300 8.208306\nMg Mn Si O\n6 4 8 28\ndirect\n0.073976 0.262553 0.111298 Mg\n0.737447 0.926024 0.388702 Mg\n0.262553 0.073976 0.611298 Mg\n0.391386 0.608614 0.750000 Mg\n0.926024 0.737447 0.888702 Mg\n0.608614 0.391386 0.250000 Mg\n0.787363 0.212637 0.750000 Mn\n0.212637 0.787363 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.548472 0.080276 0.705323 Si\n0.080276 0.548472 0.205323 Si\n0.512625 0.249430 0.106286 Si\n0.249430 0.512625 0.606286 Si\n0.919724 0.451528 0.794677 Si\n0.487375 0.750570 0.893714 Si\n0.750570 0.487375 0.393714 Si\n0.451528 0.919724 0.294677 Si\n0.828931 0.316706 0.319303 O\n0.967818 0.888494 0.412677 O\n0.456942 0.634028 0.087468 O\n0.888494 0.967818 0.912677 O\n0.230747 0.992380 0.307209 O\n0.072738 0.500451 0.624032 O\n0.634028 0.456942 0.587468 O\n0.007620 0.769253 0.192791 O\n0.927262 0.499549 0.375968 O\n0.614565 0.693807 0.270496 O\n0.032182 0.111506 0.587323 O\n0.769253 0.007620 0.692791 O\n0.499549 0.927262 0.875968 O\n0.316706 0.828931 0.819303 O\n0.693807 0.614565 0.770496 O\n0.992380 0.230747 0.807209 O\n0.919189 0.481358 0.941453 O\n0.385435 0.306193 0.729504 O\n0.518642 0.080811 0.558547 O\n0.306193 0.385435 0.229504 O\n0.500451 0.072738 0.124032 O\n0.111506 0.032182 0.087323 O\n0.481358 0.919189 0.441453 O\n0.543058 0.365972 0.912532 O\n0.080811 0.518642 0.058547 O\n0.365972 0.543058 0.412532 O\n0.683294 0.171069 0.180697 O\n0.171069 0.683294 0.680697 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Si",
"O"
],
"chemical_system": "Mg-Mn-O-Si",
"density": 3.216683297208781,
"density_atomic": 0.08582530545118354,
"volume": 535.9724589173094,
"volume_molar": 7.016742589311639,
"formula_full": "Mg6 Mn4 Si8 O28",
"formula_reduced": "Mg3Mn2(Si2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -361.8860922,
"energy_per_atom": -7.867088960869565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.9780922,
"band_gap": 2.1371,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001865,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.649000Z",
"spacegroup": 15
},
{
"id": "mp-21664",
"created_at": "2022-09-04T14:46:35.797603Z",
"structure_string": "Co12 As8 O32\n1.0\n8.663972 0.000000 0.000000\n0.000000 6.538319 0.000000\n0.000000 0.201399 11.310845\nCo As O\n12 8 32\ndirect\n0.833961 0.760162 0.641406 Co\n0.333961 0.239838 0.858594 Co\n0.166039 0.239838 0.358594 Co\n0.666039 0.760162 0.141406 Co\n0.945161 0.390365 0.874350 Co\n0.445161 0.609635 0.625650 Co\n0.054839 0.609635 0.125650 Co\n0.554839 0.390365 0.374350 Co\n0.669503 0.109051 0.945100 Co\n0.169503 0.890949 0.554900 Co\n0.330497 0.890949 0.054900 Co\n0.830497 0.109051 0.445100 Co\n0.912469 0.606535 0.365892 As\n0.412469 0.393465 0.134108 As\n0.087531 0.393465 0.634108 As\n0.587531 0.606535 0.865892 As\n0.953966 0.100842 0.144361 As\n0.453966 0.899158 0.355639 As\n0.046034 0.899158 0.855639 As\n0.546034 0.100842 0.644361 As\n0.540358 0.132870 0.795656 O\n0.040358 0.867130 0.704344 O\n0.459642 0.867130 0.204344 O\n0.959642 0.132870 0.295656 O\n0.406805 0.524584 0.824553 O\n0.906805 0.475416 0.675447 O\n0.593195 0.475416 0.175447 O\n0.093195 0.524584 0.324553 O\n0.497962 0.327058 0.571899 O\n0.997962 0.672942 0.928101 O\n0.502038 0.672942 0.428101 O\n0.002038 0.327058 0.071899 O\n0.643290 0.703875 0.730247 O\n0.143290 0.296125 0.769753 O\n0.356710 0.296125 0.269753 O\n0.856710 0.703875 0.230247 O\n0.404271 0.920843 0.616574 O\n0.904271 0.079157 0.883426 O\n0.595729 0.079157 0.383426 O\n0.095729 0.920843 0.116574 O\n0.785702 0.424642 0.422120 O\n0.285702 0.575358 0.077880 O\n0.214298 0.575358 0.577880 O\n0.714298 0.424642 0.922120 O\n0.766560 0.035894 0.103855 O\n0.266560 0.964106 0.396145 O\n0.233440 0.964106 0.896145 O\n0.733440 0.035894 0.603855 O\n0.929246 0.800582 0.470530 O\n0.429246 0.199418 0.029470 O\n0.070754 0.199418 0.529470 O\n0.570754 0.800582 0.970530 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Co",
"As",
"O"
],
"chemical_system": "As-Co-O",
"density": 4.712990997920315,
"density_atomic": 0.08115684341656254,
"volume": 640.734629525867,
"volume_molar": 7.420373324636968,
"formula_full": "Co12 As8 O32",
"formula_reduced": "Co3(AsO4)2",
"formula_anonymous": "A2B3C8",
"energy": -361.86880183,
"energy_per_atom": -6.959015419807693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.22880183,
"band_gap": 1.7365,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0005959,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.851000Z",
"spacegroup": 14
},
{
"id": "mp-1935909",
"created_at": "2022-09-04T14:40:52.854477Z",
"structure_string": "Mg4 Cr8 Cu8 O32\n1.0\n6.499739 0.000000 -0.041535\n0.000000 8.249565 0.000000\n0.019472 0.000000 11.893012\nMg Cr Cu O\n4 8 8 32\ndirect\n0.115179 0.159274 0.048652 Mg\n0.884821 0.840726 0.951348 Mg\n0.884821 0.659274 0.451348 Mg\n0.115179 0.340726 0.548652 Mg\n0.102163 0.461490 0.845706 Cr\n0.102163 0.038510 0.345706 Cr\n0.611619 0.085559 0.131358 Cr\n0.897837 0.961490 0.654294 Cr\n0.388381 0.914441 0.868642 Cr\n0.388381 0.585559 0.368642 Cr\n0.611619 0.414441 0.631358 Cr\n0.897837 0.538510 0.154294 Cr\n0.759342 0.182469 0.870794 Cu\n0.382405 0.059177 0.633861 Cu\n0.617595 0.940823 0.366139 Cu\n0.240658 0.817531 0.129206 Cu\n0.759342 0.317531 0.370794 Cu\n0.382405 0.440823 0.133861 Cu\n0.240658 0.682469 0.629206 Cu\n0.617595 0.559177 0.866139 Cu\n0.036642 0.225541 0.394712 O\n0.670898 0.010842 0.599484 O\n0.186853 0.574521 0.472269 O\n0.813147 0.074521 0.027731 O\n0.036642 0.274459 0.894712 O\n0.963358 0.774459 0.605288 O\n0.077777 0.102252 0.616810 O\n0.513794 0.894681 0.139410 O\n0.513794 0.605319 0.639410 O\n0.315932 0.867801 0.729473 O\n0.684068 0.367801 0.770527 O\n0.486206 0.105319 0.860590 O\n0.922223 0.897748 0.383190 O\n0.879108 0.539642 0.294371 O\n0.414563 0.282472 0.585397 O\n0.414563 0.217528 0.085397 O\n0.120892 0.039642 0.205629 O\n0.486206 0.394681 0.360590 O\n0.120892 0.460358 0.705629 O\n0.813147 0.425479 0.527731 O\n0.670898 0.489158 0.099484 O\n0.684068 0.132199 0.270527 O\n0.963358 0.725541 0.105288 O\n0.077777 0.397748 0.116810 O\n0.186853 0.925479 0.972269 O\n0.585437 0.782472 0.914603 O\n0.329102 0.989158 0.400516 O\n0.329102 0.510842 0.900516 O\n0.922223 0.602252 0.883190 O\n0.585437 0.717528 0.414603 O\n0.315932 0.632199 0.229473 O\n0.879108 0.960358 0.794371 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-Mg-O",
"density": 3.9931916911930854,
"density_atomic": 0.08154174032808532,
"volume": 637.7102057274794,
"volume_molar": 7.385347351883538,
"formula_full": "Mg4 Cr8 Cu8 O32",
"formula_reduced": "MgCr2(CuO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -361.85699951,
"energy_per_atom": -6.958788452115384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.88099951,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4864596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.026000Z",
"spacegroup": 14
},
{
"id": "mp-540716",
"created_at": "2022-09-04T14:40:18.212494Z",
"structure_string": "Ta8 Mn4 O24\n1.0\n5.138782 0.000000 0.000000\n0.000000 5.874413 0.000000\n0.000000 0.000000 14.594848\nTa Mn O\n8 4 24\ndirect\n0.239251 0.675114 0.162748 Ta\n0.739251 0.824886 0.337252 Ta\n0.260749 0.675114 0.837252 Ta\n0.760749 0.824886 0.662748 Ta\n0.760749 0.324886 0.837252 Ta\n0.260749 0.175114 0.662748 Ta\n0.739251 0.324886 0.162748 Ta\n0.239251 0.175114 0.337252 Ta\n0.750000 0.829062 0.000000 Mn\n0.250000 0.670938 0.500000 Mn\n0.250000 0.170938 0.000000 Mn\n0.750000 0.329062 0.500000 Mn\n0.563399 0.598904 0.100259 O\n0.063399 0.901096 0.399741 O\n0.936601 0.598904 0.899741 O\n0.436601 0.901096 0.600259 O\n0.436601 0.401096 0.899741 O\n0.936601 0.098904 0.600259 O\n0.063399 0.401096 0.100259 O\n0.563399 0.098904 0.399741 O\n0.099191 0.879630 0.082076 O\n0.599191 0.620370 0.417924 O\n0.400809 0.879630 0.917924 O\n0.900809 0.620370 0.582076 O\n0.900809 0.120370 0.917924 O\n0.400809 0.379630 0.582076 O\n0.599191 0.120370 0.082076 O\n0.099191 0.379630 0.417924 O\n0.414740 0.870374 0.255332 O\n0.914740 0.629626 0.244668 O\n0.085260 0.870374 0.744668 O\n0.585260 0.629626 0.755332 O\n0.585260 0.129626 0.744668 O\n0.085260 0.370374 0.755332 O\n0.914740 0.129626 0.255332 O\n0.414740 0.370374 0.244668 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ta",
"density": 7.731405262299396,
"density_atomic": 0.08171057260645466,
"volume": 440.57946054775545,
"volume_molar": 7.37008757606514,
"formula_full": "Ta8 Mn4 O24",
"formula_reduced": "Ta2MnO6",
"formula_anonymous": "AB2C6",
"energy": -361.8329209,
"energy_per_atom": -10.050914469444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.6729209,
"band_gap": 2.0483,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0029248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.568000Z",
"spacegroup": 60
}
]
}