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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=11549",
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"results": [
{
"id": "mp-541914",
"created_at": "2022-09-04T14:47:19.057141Z",
"structure_string": "Mn1 Hg1 C4 S4 N4\n1.0\n-5.711262 5.711262 2.301144\n5.711262 -5.711262 2.301144\n5.711262 5.711262 -2.301144\nMn Hg C S N\n1 1 4 4 4\ndirect\n0.250000 0.750000 0.500000 Mn\n0.000000 0.000000 0.000000 Hg\n0.810464 0.162398 0.193817 C\n0.837602 0.031419 0.648066 C\n0.383354 0.189536 0.351934 C\n0.968581 0.616646 0.806182 C\n0.590154 0.868755 0.034486 S\n0.131245 0.165730 0.721398 S\n0.444332 0.409846 0.278602 S\n0.834270 0.555668 0.965514 S\n0.963037 0.371961 0.308668 N\n0.628039 0.936706 0.591076 N\n0.345630 0.036963 0.408924 N\n0.063294 0.654370 0.691332 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Mn",
"Hg",
"C",
"S",
"N"
],
"chemical_system": "C-Hg-Mn-N-S",
"density": 2.698200742158603,
"density_atomic": 0.04662942720326378,
"volume": 300.2395877387077,
"volume_molar": 12.914893279191913,
"formula_full": "Mn1 Hg1 C4 S4 N4",
"formula_reduced": "MnHgC4(SN)4",
"formula_anonymous": "ABC4D4E4",
"energy": -97.9174668,
"energy_per_atom": -6.994104771428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.4614668,
"band_gap": 1.658,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0136061,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.878000Z",
"spacegroup": 82
},
{
"id": "mp-645044",
"created_at": "2022-09-04T14:46:28.104415Z",
"structure_string": "Mn8 Hg16 C48 S48 N48\n1.0\n11.505990 0.000000 -2.159024\n0.000000 14.386880 0.000000\n0.017556 0.000000 20.916995\nMn Hg C S N\n8 16 48 48 48\ndirect\n0.952705 0.222926 0.488532 Mn\n0.047295 0.777074 0.511468 Mn\n0.952705 0.277074 0.988532 Mn\n0.047295 0.722926 0.011468 Mn\n0.663527 0.761614 0.317410 Mn\n0.663527 0.738386 0.817410 Mn\n0.336473 0.238386 0.682590 Mn\n0.336473 0.261614 0.182590 Mn\n0.341473 0.044745 0.937968 Hg\n0.156158 0.636620 0.271900 Hg\n0.826373 0.408706 0.228027 Hg\n0.568544 0.616365 0.058142 Hg\n0.843842 0.363380 0.728100 Hg\n0.173627 0.908706 0.271973 Hg\n0.843842 0.136620 0.228100 Hg\n0.156158 0.863380 0.771900 Hg\n0.341473 0.455255 0.437968 Hg\n0.431456 0.116365 0.441858 Hg\n0.826373 0.091294 0.728027 Hg\n0.568544 0.883635 0.558142 Hg\n0.431456 0.383635 0.941858 Hg\n0.658527 0.544745 0.562032 Hg\n0.173627 0.591294 0.771973 Hg\n0.658527 0.955255 0.062032 Hg\n0.440145 0.689119 0.508085 C\n0.896023 0.766301 0.265959 C\n0.952276 0.113599 0.100984 C\n0.945348 0.070589 0.605554 C\n0.606355 0.899972 0.717958 C\n0.814925 0.742217 0.068139 C\n0.952276 0.386401 0.600984 C\n0.803396 0.143012 0.874514 C\n0.814925 0.757783 0.568139 C\n0.597652 0.912191 0.208487 C\n0.103977 0.266301 0.234041 C\n0.896023 0.733699 0.765959 C\n0.693196 0.594198 0.929408 C\n0.306804 0.405802 0.070592 C\n0.259008 0.115911 0.072136 C\n0.393645 0.100028 0.282042 C\n0.440145 0.810881 0.008085 C\n0.306804 0.094198 0.570592 C\n0.559855 0.310881 0.491915 C\n0.103977 0.233699 0.734041 C\n0.393645 0.399972 0.782042 C\n0.945348 0.429411 0.105554 C\n0.402348 0.412191 0.291513 C\n0.693196 0.905802 0.429408 C\n0.803396 0.356988 0.374514 C\n0.606355 0.600028 0.217958 C\n0.803560 0.106320 0.371350 C\n0.054652 0.570589 0.894446 C\n0.054652 0.929411 0.394446 C\n0.803560 0.393680 0.871350 C\n0.740992 0.884089 0.927864 C\n0.185075 0.257783 0.931861 C\n0.047724 0.886401 0.899016 C\n0.408684 0.761869 0.341545 C\n0.559855 0.189119 0.991915 C\n0.408684 0.738131 0.841545 C\n0.259008 0.384089 0.572136 C\n0.740992 0.615911 0.427864 C\n0.196440 0.606320 0.128650 C\n0.196604 0.856988 0.125486 C\n0.591316 0.238131 0.658455 C\n0.185075 0.242217 0.431861 C\n0.047724 0.613599 0.399016 C\n0.597652 0.587809 0.708487 C\n0.196604 0.643012 0.625486 C\n0.196440 0.893680 0.628650 C\n0.402348 0.087809 0.791513 C\n0.591316 0.261869 0.158455 C\n0.275965 0.765876 0.357902 S\n0.715837 0.761982 0.111469 S\n0.275965 0.734124 0.857902 S\n0.934727 0.991035 0.660987 S\n0.617817 0.284759 0.969427 S\n0.065273 0.491035 0.839013 S\n0.289044 0.591626 0.683456 S\n0.710956 0.408374 0.316544 S\n0.996583 0.731189 0.720247 S\n0.560456 0.503154 0.655184 S\n0.050566 0.532683 0.343646 S\n0.695277 0.524462 0.992054 S\n0.574210 0.514534 0.165572 S\n0.288302 0.588003 0.196533 S\n0.996583 0.768811 0.220247 S\n0.065273 0.008965 0.339013 S\n0.560456 0.996846 0.155184 S\n0.304723 0.024462 0.507946 S\n0.207681 0.037089 0.016913 S\n0.949434 0.467317 0.656354 S\n0.574210 0.985466 0.665572 S\n0.792319 0.537089 0.483087 S\n0.003417 0.231189 0.779753 S\n0.724035 0.234124 0.642098 S\n0.715837 0.738018 0.611469 S\n0.425790 0.485466 0.834428 S\n0.439544 0.003154 0.844816 S\n0.617817 0.215241 0.469427 S\n0.304723 0.475538 0.007946 S\n0.695277 0.975538 0.492054 S\n0.288302 0.911997 0.696533 S\n0.949434 0.032683 0.156354 S\n0.382183 0.715241 0.030573 S\n0.934727 0.508965 0.160987 S\n0.284163 0.261982 0.388531 S\n0.439544 0.496846 0.344816 S\n0.710956 0.091626 0.816544 S\n0.425790 0.014534 0.334428 S\n0.207681 0.462911 0.516913 S\n0.284163 0.238018 0.888531 S\n0.003417 0.268811 0.279753 S\n0.050566 0.967317 0.843646 S\n0.711698 0.411997 0.803467 S\n0.724035 0.265876 0.142098 S\n0.382183 0.784759 0.530573 S\n0.711698 0.088003 0.303467 S\n0.289044 0.908374 0.183456 S\n0.792319 0.962911 0.983087 S\n0.481421 0.879910 0.991558 N\n0.951659 0.373757 0.065231 N\n0.619813 0.854361 0.248706 N\n0.181442 0.234250 0.705410 N\n0.112378 0.227602 0.462749 N\n0.380187 0.145639 0.751294 N\n0.495319 0.240841 0.668075 N\n0.047772 0.829858 0.939646 N\n0.047772 0.670142 0.439646 N\n0.692101 0.857099 0.384074 N\n0.048341 0.873757 0.434769 N\n0.133255 0.820746 0.082487 N\n0.112378 0.272398 0.962749 N\n0.289894 0.170502 0.113753 N\n0.887622 0.727602 0.037251 N\n0.372245 0.338766 0.744298 N\n0.818558 0.734250 0.794590 N\n0.481421 0.620090 0.491558 N\n0.866745 0.179254 0.917513 N\n0.868155 0.380757 0.920878 N\n0.627755 0.661234 0.255702 N\n0.048341 0.626243 0.934769 N\n0.818558 0.765750 0.294590 N\n0.289894 0.329498 0.613753 N\n0.380187 0.354361 0.251294 N\n0.518579 0.120090 0.008442 N\n0.868155 0.119243 0.420878 N\n0.504681 0.740841 0.831925 N\n0.710106 0.829498 0.886247 N\n0.951659 0.126243 0.565231 N\n0.619813 0.645639 0.748706 N\n0.131845 0.619243 0.079122 N\n0.307899 0.142901 0.615926 N\n0.133255 0.679254 0.582487 N\n0.307899 0.357099 0.115926 N\n0.504681 0.759159 0.331925 N\n0.131845 0.880757 0.579122 N\n0.518579 0.379910 0.508442 N\n0.866745 0.320746 0.417513 N\n0.372245 0.161234 0.244298 N\n0.495319 0.259159 0.168075 N\n0.952228 0.329858 0.560354 N\n0.710106 0.670502 0.386247 N\n0.887622 0.772398 0.537251 N\n0.627755 0.838766 0.755702 N\n0.181442 0.265750 0.205410 N\n0.952228 0.170142 0.060354 N\n0.692101 0.642901 0.884074 N\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Mn",
"Hg",
"C",
"S",
"N"
],
"chemical_system": "C-Hg-Mn-N-S",
"density": 3.086508883365212,
"density_atomic": 0.04851220144125684,
"volume": 3463.0463060603483,
"volume_molar": 12.413662091365154,
"formula_full": "Mn8 Hg16 C48 S48 N48",
"formula_reduced": "MnHg2C6(SN)6",
"formula_anonymous": "AB2C6D6E6",
"energy": -1127.08149261,
"energy_per_atom": -6.708818408392856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1085.60949261,
"band_gap": 0.0012,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.99411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.616000Z",
"spacegroup": 14
},
{
"id": "mp-543031",
"created_at": "2022-09-04T14:47:15.390355Z",
"structure_string": "Mn1 Hg1 C4 Se4 N4\n1.0\n-5.793036 5.793036 2.446986\n5.793036 -5.793036 2.446986\n5.793036 5.793036 -2.446986\nMn Hg C Se N\n1 1 4 4 4\ndirect\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Hg\n0.182838 0.388983 0.355288 C\n0.172450 0.817162 0.206145 C\n0.611017 0.966305 0.793855 C\n0.033695 0.827550 0.644712 C\n0.427418 0.466924 0.275391 Se\n0.847973 0.572582 0.039506 Se\n0.533076 0.808467 0.960494 Se\n0.191533 0.152027 0.724609 Se\n0.655902 0.066605 0.684872 N\n0.028969 0.344098 0.410703 N\n0.933395 0.618266 0.589297 N\n0.381734 0.971031 0.315128 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Mn",
"Hg",
"C",
"Se",
"N"
],
"chemical_system": "C-Hg-Mn-N-Se",
"density": 3.4145260378179128,
"density_atomic": 0.04262104610669553,
"volume": 328.47621724143175,
"volume_molar": 14.129500118144579,
"formula_full": "Mn1 Hg1 C4 Se4 N4",
"formula_reduced": "MnHgC4(SeN)4",
"formula_anonymous": "ABC4D4E4",
"energy": -93.95321254,
"energy_per_atom": -6.710943752857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.62121254,
"band_gap": 1.7364000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0046865,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.893000Z",
"spacegroup": 82
},
{
"id": "mp-683668",
"created_at": "2022-09-04T14:41:19.510604Z",
"structure_string": "Mn4 In2 C20 Br2 O20\n1.0\n8.911819 0.000000 0.000000\n-0.592366 9.910380 0.000000\n-0.396966 -4.742725 9.371822\nMn In C Br O\n4 2 20 2 20\ndirect\n0.758869 0.758844 0.593684 Mn\n0.247003 0.718188 0.070088 Mn\n0.241131 0.241156 0.406316 Mn\n0.752997 0.281812 0.929912 Mn\n0.843618 0.999898 0.846866 In\n0.156382 0.000102 0.153134 In\n0.307170 0.397449 0.576866 C\n0.606174 0.213884 0.013200 C\n0.038730 0.280774 0.425868 C\n0.732354 0.644560 0.692218 C\n0.393826 0.786116 0.986800 C\n0.961270 0.719226 0.574132 C\n0.911241 0.294928 0.825852 C\n0.700591 0.475508 0.000590 C\n0.088759 0.705072 0.174148 C\n0.205938 0.102340 0.477846 C\n0.375340 0.784924 0.234039 C\n0.565622 0.820450 0.635218 C\n0.267646 0.355440 0.307782 C\n0.116633 0.672082 0.912742 C\n0.794062 0.897660 0.522154 C\n0.692830 0.602551 0.423134 C\n0.434378 0.179550 0.364782 C\n0.624660 0.215076 0.765961 C\n0.883367 0.327918 0.087258 C\n0.299409 0.524492 0.999410 C\n0.154673 0.046003 0.910614 Br\n0.845327 0.953997 0.089386 Br\n0.185210 0.016643 0.523867 O\n0.543449 0.176977 0.664748 O\n0.513687 0.174457 0.067148 O\n0.991625 0.697406 0.242251 O\n0.914812 0.309271 0.445445 O\n0.645998 0.501144 0.316261 O\n0.288216 0.433709 0.253760 O\n0.456551 0.823023 0.335252 O\n0.555590 0.142818 0.342620 O\n0.334079 0.401331 0.950363 O\n0.008375 0.302594 0.757749 O\n0.085188 0.690729 0.554555 O\n0.354002 0.498856 0.683739 O\n0.444410 0.857182 0.657380 O\n0.711784 0.566291 0.746240 O\n0.962416 0.362787 0.189244 O\n0.814790 0.983357 0.476133 O\n0.037584 0.637213 0.810756 O\n0.665921 0.598669 0.049637 O\n0.486313 0.825543 0.932852 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Mn",
"In",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-In-Mn-O",
"density": 2.346015164606641,
"density_atomic": 0.0579909924658365,
"volume": 827.7147529123188,
"volume_molar": 10.384614064930426,
"formula_full": "Mn4 In2 C20 Br2 O20",
"formula_reduced": "Mn2InC10BrO10",
"formula_anonymous": "ABC2D10E10",
"energy": -367.97813173,
"energy_per_atom": -7.666211077708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.49813173,
"band_gap": 2.5023,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001108,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.250000Z",
"spacegroup": 2
},
{
"id": "mp-683791",
"created_at": "2022-09-04T14:40:03.176840Z",
"structure_string": "Mn4 In2 C20 Cl2 O20\n1.0\n8.834930 0.000000 0.000000\n-0.576427 9.948000 0.000000\n-0.312194 -4.742155 9.344000\nMn In C Cl O\n4 2 20 2 20\ndirect\n0.760050 0.758673 0.594689 Mn\n0.244955 0.722665 0.075327 Mn\n0.239950 0.241327 0.405311 Mn\n0.755045 0.277335 0.924673 Mn\n0.152940 0.004462 0.148331 In\n0.847060 0.995538 0.851669 In\n0.565521 0.821768 0.637989 C\n0.306580 0.396421 0.576862 C\n0.964476 0.720646 0.574778 C\n0.693420 0.603579 0.423138 C\n0.606542 0.213261 0.010516 C\n0.114577 0.672786 0.916920 C\n0.434479 0.178232 0.362011 C\n0.378158 0.786583 0.236045 C\n0.732302 0.640828 0.689558 C\n0.393458 0.786739 0.989484 C\n0.267698 0.359172 0.310442 C\n0.621842 0.213417 0.763955 C\n0.913396 0.279981 0.813326 C\n0.035524 0.279354 0.425222 C\n0.885423 0.327214 0.083080 C\n0.086604 0.720019 0.186674 C\n0.705016 0.471756 0.995540 C\n0.294984 0.528244 0.004460 C\n0.205785 0.101437 0.475672 C\n0.794215 0.898563 0.524328 C\n0.854108 0.955551 0.082491 Cl\n0.145892 0.044449 0.917509 Cl\n0.646775 0.503589 0.315884 O\n0.328751 0.404976 0.952887 O\n0.290438 0.438968 0.259095 O\n0.039396 0.636222 0.812540 O\n0.960604 0.363778 0.187460 O\n0.353225 0.496411 0.684116 O\n0.443319 0.858205 0.660073 O\n0.709562 0.561032 0.740905 O\n0.089916 0.694015 0.556239 O\n0.671249 0.595024 0.047113 O\n0.910084 0.305985 0.443761 O\n0.556681 0.141795 0.339927 O\n0.814378 0.985347 0.480320 O\n0.460561 0.821929 0.335638 O\n0.489094 0.824720 0.936573 O\n0.011919 0.283071 0.743489 O\n0.510906 0.175280 0.063427 O\n0.185622 0.014653 0.519680 O\n0.539439 0.178071 0.664362 O\n0.988081 0.716929 0.256511 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Mn",
"In",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-In-Mn-O",
"density": 2.184744295294929,
"density_atomic": 0.05844798159491411,
"volume": 821.24307273216,
"volume_molar": 10.303419546183303,
"formula_full": "Mn4 In2 C20 Cl2 O20",
"formula_reduced": "Mn2InC10ClO10",
"formula_anonymous": "ABC2D10E10",
"energy": -369.20696767,
"energy_per_atom": -7.691811826458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.56696767,
"band_gap": 2.454,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004429,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.907000Z",
"spacegroup": 2
},
{
"id": "mp-683652",
"created_at": "2022-09-04T14:41:29.401513Z",
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{
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0.023159 C\n0.526157 0.343351 0.945743 C\n0.744976 0.670889 0.848490 C\n0.078971 0.764770 0.220093 C\n0.692673 0.486737 0.850950 C\n0.265818 0.639841 0.719898 C\n0.177465 0.245487 0.349818 C\n0.734514 0.358345 0.278667 C\n0.929033 0.265321 0.475608 C\n0.288283 0.982103 0.654098 C\n0.650413 0.593660 0.560284 C\n0.632289 0.804782 0.647443 C\n0.421743 0.102120 0.943629 C\n0.262493 0.326051 0.523008 C\n0.091830 0.532878 0.439821 C\n0.013595 0.344590 0.647336 C\n0.601932 0.023972 0.445350 C\n0.070386 0.734563 0.522835 C\n0.157958 0.865497 0.852674 C\n0.285774 0.866499 0.321803 C\n0.546724 0.712582 0.475358 C\n0.102878 0.677878 0.847673 C\n0.545775 0.216200 0.179162 C\n0.262888 0.697070 0.523679 C\n0.578566 0.897774 0.054886 C\n0.739017 0.303919 0.476916 C\n0.368576 0.536082 0.822516 C\n0.212194 0.430967 0.977184 C\n0.921922 0.236462 0.779437 C\n0.819783 0.756008 0.651173 C\n0.520629 0.134753 0.846376 C\n0.453013 0.783087 0.820761 C\n0.714879 0.019102 0.347838 C\n0.253518 0.328640 0.150036 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{
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"structure_string": "Mn2 Mo2 H4 Se2 O14\n1.0\n5.075022 0.039202 -0.622399\n-2.425020 6.442664 -0.238216\n0.082703 -0.004145 9.155138\nMn Mo H Se O\n2 2 4 2 14\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.205484 0.907478 0.600856 Mo\n0.794516 0.092522 0.399144 Mo\n0.592242 0.629287 0.865790 H\n0.407758 0.370713 0.134210 H\n0.451348 0.738176 0.982387 H\n0.548652 0.261824 0.017613 H\n0.151822 0.690217 0.245456 Se\n0.848178 0.309783 0.754544 Se\n0.626395 0.740991 0.944213 O\n0.373605 0.259009 0.055787 O\n0.213423 0.782484 0.079406 O\n0.786577 0.217516 0.920594 O\n0.343359 0.532606 0.274533 O\n0.656641 0.467394 0.725467 O\n0.375809 0.912360 0.376931 O\n0.624191 0.087640 0.623069 O\n0.261661 0.667004 0.607126 O\n0.738339 0.332996 0.392874 O\n0.843062 0.811871 0.491332 O\n0.156938 0.188129 0.508668 O\n0.147323 0.967364 0.780259 O\n0.852677 0.032636 0.219741 O\n",
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{
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{
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"energy_uncorrected": -382.30055685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.826000Z",
"spacegroup": 87
},
{
"id": "mp-757439",
"created_at": "2022-09-04T14:46:36.578239Z",
"structure_string": "Mn3 Nb1 Co2 P6 O24\n1.0\n7.374523 -4.331168 0.000000\n7.374523 4.331168 0.000000\n4.830763 0.000000 7.057360\nMn Nb Co P O\n3 1 2 6 24\ndirect\n0.357598 0.357598 0.357598 Mn\n0.144136 0.144136 0.144136 Mn\n0.643007 0.643007 0.643007 Mn\n0.858760 0.858760 0.858760 Nb\n0.004796 0.004796 0.004796 Co\n0.500771 0.500771 0.500771 Co\n0.046410 0.748430 0.449176 P\n0.449176 0.046410 0.748430 P\n0.748430 0.449176 0.046410 P\n0.258038 0.536104 0.956816 P\n0.536104 0.956816 0.258038 P\n0.956816 0.258038 0.536104 P\n0.488973 0.885881 0.688833 O\n0.688833 0.488973 0.885881 O\n0.885881 0.688833 0.488973 O\n0.060585 0.914880 0.258092 O\n0.995153 0.816208 0.614333 O\n0.241462 0.591033 0.444072 O\n0.258092 0.060585 0.914880 O\n0.444072 0.241462 0.591033 O\n0.190512 0.381673 0.993495 O\n0.591033 0.444072 0.241462 O\n0.092613 0.735860 0.937615 O\n0.381673 0.993495 0.190512 O\n0.614333 0.995153 0.816208 O\n0.914880 0.258092 0.060585 O\n0.413261 0.557442 0.758016 O\n0.816208 0.614333 0.995153 O\n0.557442 0.758016 0.413261 O\n0.735860 0.937615 0.092613 O\n0.758016 0.413261 0.557442 O\n0.993495 0.190512 0.381673 O\n0.937615 0.092613 0.735860 O\n0.114774 0.314096 0.507109 O\n0.314096 0.507109 0.114774 O\n0.507109 0.114774 0.314096 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Nb",
"Co",
"P",
"O"
],
"chemical_system": "Co-Mn-Nb-O-P",
"density": 3.4822535509875383,
"density_atomic": 0.07985300597432048,
"volume": 450.82836345042614,
"volume_molar": 7.541532953608072,
"formula_full": "Mn3 Nb1 Co2 P6 O24",
"formula_reduced": "Mn3NbCo2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -288.34854320999995,
"energy_per_atom": -8.009681755833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.58054321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.768684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.690000Z",
"spacegroup": 146
},
{
"id": "mp-775967",
"created_at": "2022-09-04T14:46:04.765257Z",
"structure_string": "Mn3 Nb1 Cr2 P6 O24\n1.0\n7.355233 -4.382239 0.000000\n7.355233 4.382239 0.000000\n4.744300 0.000000 7.127067\nMn Nb Cr P O\n3 1 2 6 24\ndirect\n0.149178 0.149178 0.149178 Mn\n0.352817 0.352817 0.352817 Mn\n0.646545 0.646545 0.646545 Mn\n0.853445 0.853445 0.853445 Nb\n0.002756 0.002756 0.002756 Cr\n0.501500 0.501500 0.501500 Cr\n0.442722 0.748036 0.054054 P\n0.547995 0.254437 0.946540 P\n0.946540 0.547995 0.254437 P\n0.254437 0.946540 0.547995 P\n0.748036 0.054054 0.442722 P\n0.054054 0.442722 0.748036 P\n0.321225 0.094642 0.518409 O\n0.518409 0.321225 0.094642 O\n0.904153 0.070006 0.246777 O\n0.094642 0.518409 0.321225 O\n0.828377 0.987185 0.607216 O\n0.603644 0.250347 0.446551 O\n0.070006 0.246777 0.904153 O\n0.250347 0.446551 0.603644 O\n0.402576 0.174921 0.988684 O\n0.446551 0.603644 0.250347 O\n0.754952 0.094004 0.927299 O\n0.988684 0.402576 0.174921 O\n0.987185 0.607216 0.828377 O\n0.246777 0.904153 0.070006 O\n0.567188 0.401462 0.744199 O\n0.607216 0.828377 0.987185 O\n0.744199 0.567188 0.401462 O\n0.927299 0.754952 0.094004 O\n0.401462 0.744199 0.567188 O\n0.174921 0.988684 0.402576 O\n0.902810 0.485694 0.677652 O\n0.094004 0.927299 0.754952 O\n0.485694 0.677652 0.902810 O\n0.677652 0.902810 0.485694 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mn",
"Nb",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mn-Nb-O-P",
"density": 3.3668028598706377,
"density_atomic": 0.07835544277633597,
"volume": 459.44479061603,
"volume_molar": 7.685670001495722,
"formula_full": "Mn3 Nb1 Cr2 P6 O24",
"formula_reduced": "Mn3NbCr2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -299.40122965,
"energy_per_atom": -8.31670082361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.91122965,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 20.0008316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.597000Z",
"spacegroup": 146
}
]
}