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=nelements&page=12151",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12149",
"results": [
{
"id": "mp-1192840",
"created_at": "2022-09-04T14:46:00.530347Z",
"structure_string": "K2 Zn4 Cd2 B4 O12 F2\n1.0\n2.546267 -4.410263 0.000000\n2.546267 4.410263 0.000000\n0.000000 0.000000 15.413253\nK Zn Cd B O F\n2 4 2 4 12 2\ndirect\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.250000 K\n0.666667 0.333333 0.616258 Zn\n0.333333 0.666667 0.116258 Zn\n0.333333 0.666667 0.383742 Zn\n0.666667 0.333333 0.883742 Zn\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.333333 0.666667 0.595142 B\n0.666667 0.333333 0.095142 B\n0.666667 0.333333 0.404858 B\n0.333333 0.666667 0.904858 B\n0.613150 0.931713 0.595545 O\n0.318562 0.386850 0.595545 O\n0.068287 0.681438 0.595545 O\n0.681438 0.068287 0.095545 O\n0.386850 0.318562 0.095545 O\n0.931713 0.613150 0.095545 O\n0.386850 0.068287 0.404455 O\n0.681438 0.613150 0.404455 O\n0.931713 0.318562 0.404455 O\n0.318562 0.931713 0.904455 O\n0.613150 0.681438 0.904455 O\n0.068287 0.386850 0.904455 O\n0.666667 0.333333 0.750000 F\n0.333333 0.666667 0.250000 F\n",
"nsites": 26,
"nelements": 6,
"elements": [
"K",
"Zn",
"Cd",
"B",
"O",
"F"
],
"chemical_system": "B-Cd-F-K-O-Zn",
"density": 4.019226136353197,
"density_atomic": 0.0751070344987272,
"volume": 346.17263447461244,
"volume_molar": 8.018078200254402,
"formula_full": "K2 Zn4 Cd2 B4 O12 F2",
"formula_reduced": "KZn2CdB2O6F",
"formula_anonymous": "ABCD2E2F6",
"energy": -160.29890234,
"energy_per_atom": -6.165342397692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.13090234,
"band_gap": 2.7164,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0109752,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.492000Z",
"spacegroup": 163
},
{
"id": "mp-1197759",
"created_at": "2022-09-04T14:45:54.077682Z",
"structure_string": "Cu8 As16 H48 C16 I8 O16\n1.0\n0.000000 -8.284843 0.000000\n-12.974638 4.142421 0.000000\n6.050972 0.000000 -17.411089\nCu As H C I O\n8 16 48 16 8 16\ndirect\n0.221859 0.737036 0.566011 Cu\n0.484823 0.262964 0.933989 Cu\n0.778141 0.262964 0.433989 Cu\n0.515177 0.737036 0.066011 Cu\n0.926012 0.569787 0.572852 Cu\n0.356225 0.430213 0.927148 Cu\n0.073988 0.430213 0.427148 Cu\n0.643775 0.569787 0.072852 Cu\n0.472047 0.684396 0.554151 As\n0.787651 0.315604 0.945849 As\n0.527953 0.315604 0.445849 As\n0.212349 0.684396 0.054151 As\n0.359904 0.478138 0.399667 As\n0.881766 0.521862 0.100333 As\n0.640096 0.521862 0.600333 As\n0.118234 0.478138 0.899667 As\n0.269427 0.918737 0.564850 As\n0.350690 0.081263 0.935150 As\n0.730573 0.081263 0.435150 As\n0.649310 0.918737 0.064850 As\n0.608186 0.129231 0.600832 As\n0.478955 0.870769 0.899168 As\n0.391814 0.870769 0.399168 As\n0.521045 0.129231 0.100832 As\n0.692498 0.849993 0.542378 H\n0.842505 0.150007 0.957622 H\n0.307502 0.150007 0.457622 H\n0.157495 0.849993 0.042378 H\n0.709417 0.843676 0.637671 H\n0.865741 0.156324 0.862329 H\n0.290583 0.156324 0.362329 H\n0.134259 0.843676 0.137671 H\n0.793997 0.758954 0.562051 H\n0.035043 0.241046 0.937949 H\n0.206003 0.241046 0.437949 H\n0.964957 0.758954 0.062051 H\n0.539325 0.521639 0.296606 H\n0.017686 0.478361 0.203394 H\n0.460675 0.478361 0.703394 H\n0.982314 0.521639 0.796606 H\n0.325194 0.438014 0.255695 H\n0.887180 0.561986 0.244305 H\n0.674806 0.561986 0.744305 H\n0.112820 0.438014 0.755695 H\n0.370450 0.580872 0.306882 H\n0.789578 0.419128 0.193118 H\n0.629550 0.419128 0.693118 H\n0.210422 0.580872 0.806882 H\n0.011615 0.981407 0.565847 H\n0.030209 0.018593 0.934153 H\n0.988385 0.018593 0.434153 H\n0.969791 0.981407 0.065847 H\n0.098881 0.008870 0.662273 H\n0.090011 0.991130 0.837727 H\n0.901119 0.991130 0.337727 H\n0.909989 0.008870 0.162273 H\n0.200446 0.095678 0.608425 H\n0.104768 0.904322 0.891575 H\n0.799554 0.904322 0.391575 H\n0.895232 0.095678 0.108425 H\n0.895625 0.217142 0.679826 H\n0.678483 0.782858 0.820174 H\n0.104375 0.782858 0.320174 H\n0.321517 0.217142 0.179826 H\n0.726390 0.204344 0.740589 H\n0.522046 0.795656 0.759411 H\n0.273610 0.795656 0.259411 H\n0.477954 0.204344 0.240589 H\n0.789051 0.086868 0.691239 H\n0.702183 0.913132 0.808761 H\n0.210949 0.913132 0.308761 H\n0.297817 0.086868 0.191239 H\n0.693777 0.797146 0.576430 C\n0.896631 0.202854 0.923570 C\n0.306223 0.202854 0.423570 C\n0.103369 0.797146 0.076430 C\n0.403511 0.507595 0.303329 C\n0.895916 0.492405 0.196671 C\n0.596489 0.492405 0.696671 C\n0.104084 0.507595 0.803329 C\n0.128358 0.011790 0.605015 C\n0.116568 0.988210 0.894985 C\n0.871642 0.988210 0.394985 C\n0.883432 0.011790 0.105015 C\n0.774268 0.162871 0.688300 C\n0.611398 0.837129 0.811700 C\n0.225732 0.837129 0.311700 C\n0.388602 0.162871 0.188300 C\n0.000563 0.611894 0.441583 I\n0.388669 0.388106 0.058417 I\n0.999437 0.388106 0.558417 I\n0.611331 0.611894 0.941583 I\n0.089294 0.732659 0.694809 I\n0.356635 0.267341 0.805191 I\n0.910706 0.267341 0.305191 I\n0.643365 0.732659 0.194809 I\n0.514009 0.607121 0.460382 O\n0.906889 0.392879 0.039618 O\n0.485991 0.392879 0.539618 O\n0.093111 0.607121 0.960382 O\n0.499309 0.393454 0.385769 O\n0.105855 0.606546 0.114231 O\n0.500691 0.606546 0.614231 O\n0.894145 0.393454 0.885769 O\n0.474065 0.005509 0.617787 O\n0.468556 0.994491 0.882213 O\n0.525935 0.994491 0.382213 O\n0.531444 0.005509 0.117787 O\n0.723262 0.057404 0.527149 O\n0.665858 0.942596 0.972851 O\n0.276738 0.942596 0.472851 O\n0.334142 0.057404 0.027149 O\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Cu",
"As",
"H",
"C",
"I",
"O"
],
"chemical_system": "As-C-Cu-H-I-O",
"density": 2.8559463567135146,
"density_atomic": 0.059842889437198274,
"volume": 1871.5673834154961,
"volume_molar": 10.063251986386616,
"formula_full": "Cu8 As16 H48 C16 I8 O16",
"formula_reduced": "CuAs2H6C2IO2",
"formula_anonymous": "ABC2D2E2F6",
"energy": -566.85800069,
"energy_per_atom": -5.061232149017857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.83400069,
"band_gap": 2.5975,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.046736,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.042000Z",
"spacegroup": 15
},
{
"id": "mp-1235047",
"created_at": "2022-09-04T14:46:03.604169Z",
"structure_string": "Ba2 Li1 Sm1 Co1 Cu2 O7\n1.0\n3.942896 0.065102 0.000000\n0.063005 4.152112 0.000000\n0.000000 0.000000 11.698982\nBa Li Sm Co Cu O\n2 1 1 1 2 7\ndirect\n0.511360 0.511232 0.176099 Ba\n0.511360 0.511232 0.823901 Ba\n0.843559 0.839705 0.500000 Li\n0.434205 0.417784 0.500000 Sm\n0.004152 0.006445 0.000000 Co\n0.014587 0.016660 0.331866 Cu\n0.014587 0.016660 0.668134 Cu\n0.511353 0.989864 0.374743 O\n0.511353 0.989864 0.625257 O\n0.004413 0.003938 0.154673 O\n0.004413 0.003938 0.845327 O\n0.984139 0.511168 0.375047 O\n0.984139 0.511168 0.624954 O\n0.999711 0.503675 0.000000 O\n",
"nsites": 14,
"nelements": 6,
"elements": [
"Ba",
"Li",
"Sm",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-Li-O-Sm",
"density": 6.33044216455987,
"density_atomic": 0.07311464991622124,
"volume": 191.48009347021377,
"volume_molar": 8.236571968682744,
"formula_full": "Ba2 Li1 Sm1 Co1 Cu2 O7",
"formula_reduced": "Ba2LiSmCoCu2O7",
"formula_anonymous": "ABCD2E2F7",
"energy": -88.92249248,
"energy_per_atom": -6.351606605714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.47549248,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3350447,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.362000Z",
"spacegroup": 6
},
{
"id": "mp-777388",
"created_at": "2022-09-04T14:46:04.471956Z",
"structure_string": "Li2 V2 Fe2 P4 O16 F4\n1.0\n5.156975 0.015113 0.037720\n2.405853 2.521943 6.583961\n-1.346285 -8.109254 6.492070\nLi V Fe P O F\n2 2 2 4 16 4\ndirect\n0.553688 0.370274 0.804512 Li\n0.053747 0.870302 0.304499 Li\n0.501336 0.496691 0.498597 V\n0.001408 0.996604 0.998563 V\n0.004002 0.502659 0.002378 Fe\n0.504098 0.002778 0.502324 Fe\n0.996323 0.437654 0.320623 P\n0.496373 0.937618 0.820600 P\n0.997789 0.563720 0.678205 P\n0.497826 0.063712 0.178183 P\n0.743226 0.519342 0.389087 O\n0.243257 0.019337 0.889057 O\n0.643923 0.712963 0.888870 O\n0.143977 0.212993 0.388862 O\n0.868304 0.494241 0.170550 O\n0.368428 0.994220 0.670525 O\n0.781297 0.461210 0.664502 O\n0.281400 0.961155 0.164478 O\n0.187889 0.556325 0.345697 O\n0.687930 0.056285 0.845699 O\n0.143722 0.507075 0.828424 O\n0.643735 0.007109 0.328406 O\n0.364911 0.287113 0.103941 O\n0.864919 0.787113 0.603946 O\n0.256463 0.468083 0.617083 O\n0.756539 0.968111 0.117081 O\n0.846865 0.290425 0.966377 F\n0.346887 0.790461 0.466380 F\n0.147352 0.713056 0.028975 F\n0.647419 0.213135 0.529003 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.162568942943041,
"density_atomic": 0.08361401737486358,
"volume": 358.7915153687943,
"volume_molar": 7.20231003014861,
"formula_full": "Li2 V2 Fe2 P4 O16 F4",
"formula_reduced": "LiVFeP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -226.08257946,
"energy_per_atom": -7.536085982,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.33057946,
"band_gap": 1.7351,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.458000Z",
"spacegroup": 1
},
{
"id": "mp-1446650",
"created_at": "2022-09-04T14:45:55.912930Z",
"structure_string": "Li1 V1 Fe1 P2 O8 F2\n1.0\n5.161550 0.000000 0.000000\n-0.700498 5.301826 0.000000\n-2.004871 -2.757036 6.553743\nLi V Fe P O F\n1 1 1 2 8 2\ndirect\n0.744714 0.387205 0.180076 Li\n0.003982 0.003856 0.995077 V\n0.000561 0.994332 0.505732 Fe\n0.676196 0.357323 0.759339 P\n0.320102 0.644809 0.239701 P\n0.356337 0.221000 0.911530 O\n0.751846 0.217536 0.604355 O\n0.696647 0.657407 0.663737 O\n0.118701 0.670794 0.122844 O\n0.847100 0.311852 0.899858 O\n0.315022 0.344451 0.335170 O\n0.259379 0.794955 0.388334 O\n0.640145 0.767583 0.084796 O\n0.878425 0.066817 0.256729 F\n0.120644 0.944654 0.741316 F\n",
"nsites": 15,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.163422172948655,
"density_atomic": 0.08363657561463679,
"volume": 179.34737152694868,
"volume_molar": 7.200367441808674,
"formula_full": "Li1 V1 Fe1 P2 O8 F2",
"formula_reduced": "LiVFeP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -77.17682926,
"energy_per_atom": -5.145121950666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.80082926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9075827,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.146000Z",
"spacegroup": 1
},
{
"id": "mp-1199368",
"created_at": "2022-09-04T14:45:58.567090Z",
"structure_string": "Zn2 H20 C4 S4 N16 O12\n1.0\n5.733721 3.889657 -1.295240\n5.733721 -3.889657 -1.295240\n0.161959 0.000000 -14.491486\nZn H C S N O\n2 20 4 4 16 12\ndirect\n0.333687 0.666313 0.250000 Zn\n0.666313 0.333687 0.750000 Zn\n0.734107 0.527871 0.164551 H\n0.472129 0.265893 0.335449 H\n0.265893 0.472129 0.835449 H\n0.527871 0.734107 0.664551 H\n0.688484 0.733533 0.010040 H\n0.266467 0.311516 0.489960 H\n0.311516 0.266467 0.989960 H\n0.733533 0.688484 0.510040 H\n0.479125 0.813539 0.895886 H\n0.186461 0.520875 0.604114 H\n0.520875 0.186461 0.104114 H\n0.813539 0.479125 0.395886 H\n0.647099 0.777308 0.176402 H\n0.222692 0.352901 0.323598 H\n0.352901 0.222692 0.823598 H\n0.777308 0.647099 0.676402 H\n0.219975 0.819768 0.926714 H\n0.180232 0.780025 0.573286 H\n0.780025 0.180232 0.073286 H\n0.819768 0.219975 0.426714 H\n0.381190 0.748968 0.038016 C\n0.251032 0.618810 0.461984 C\n0.618810 0.251032 0.961984 C\n0.748968 0.381190 0.538016 C\n0.174352 0.727450 0.118527 S\n0.272550 0.825648 0.381473 S\n0.825648 0.272550 0.881473 S\n0.727450 0.174352 0.618527 S\n0.607193 0.666621 0.156843 N\n0.333379 0.392807 0.343157 N\n0.392807 0.333379 0.843157 N\n0.666621 0.607193 0.656843 N\n0.567087 0.720411 0.061862 N\n0.279589 0.432913 0.438138 N\n0.432913 0.279589 0.938138 N\n0.720411 0.567087 0.561862 N\n0.359083 0.797377 0.946166 N\n0.202623 0.640917 0.553834 N\n0.640917 0.202623 0.053834 N\n0.797377 0.359083 0.446166 N\n0.885329 0.745595 0.838348 N\n0.254405 0.114671 0.661652 N\n0.114671 0.254405 0.161652 N\n0.745595 0.885329 0.338348 N\n0.703266 0.830496 0.813993 O\n0.169504 0.296734 0.686007 O\n0.296734 0.169504 0.186007 O\n0.830496 0.703266 0.313993 O\n0.913872 0.732795 0.923458 O\n0.267205 0.086128 0.576542 O\n0.086128 0.267205 0.076542 O\n0.732795 0.913872 0.423458 O\n0.038100 0.673632 0.776627 O\n0.326368 0.961900 0.723373 O\n0.961900 0.326368 0.223373 O\n0.673632 0.038100 0.276627 O\n",
"nsites": 58,
"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Zn",
"density": 1.91455036923741,
"density_atomic": 0.0899570186670767,
"volume": 644.7523590644225,
"volume_molar": 6.694464589013818,
"formula_full": "Zn2 H20 C4 S4 N16 O12",
"formula_reduced": "ZnH10C2S2(N4O3)2",
"formula_anonymous": "AB2C2D6E8F10",
"energy": -350.12089858,
"energy_per_atom": -6.036567216896552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.08889858,
"band_gap": 3.4822,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009572,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.408000Z",
"spacegroup": 15
},
{
"id": "mp-851118",
"created_at": "2022-09-04T14:45:55.154524Z",
"structure_string": "K2 Na4 Li2 Zr4 Si24 O60\n1.0\n5.141790 -9.025529 0.000000\n5.141790 9.025529 0.000000\n0.000000 0.000000 14.662363\nK Na Li Zr Si O\n2 4 2 4 24 60\ndirect\n0.500000 0.500000 0.250000 K\n0.500000 0.500000 0.750000 K\n0.187516 0.840297 0.000000 Na\n0.159703 0.812484 0.500000 Na\n0.812484 0.159703 0.000000 Na\n0.840297 0.187516 0.500000 Na\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.168900 0.831100 0.250000 Zr\n0.168900 0.831100 0.750000 Zr\n0.831100 0.168900 0.250000 Zr\n0.831100 0.168900 0.750000 Zr\n0.844013 0.619644 0.391393 Si\n0.844013 0.619644 0.608607 Si\n0.854587 0.730329 0.107681 Si\n0.854587 0.730329 0.892319 Si\n0.271624 0.622209 0.109371 Si\n0.271624 0.622209 0.890629 Si\n0.377791 0.728376 0.390629 Si\n0.377791 0.728376 0.609371 Si\n0.269671 0.145413 0.392319 Si\n0.269671 0.145413 0.607681 Si\n0.619644 0.844013 0.108607 Si\n0.619644 0.844013 0.891393 Si\n0.380356 0.155987 0.108607 Si\n0.380356 0.155987 0.891393 Si\n0.730329 0.854587 0.607681 Si\n0.730329 0.854587 0.392319 Si\n0.622209 0.271624 0.390629 Si\n0.622209 0.271624 0.609371 Si\n0.728376 0.377791 0.890629 Si\n0.728376 0.377791 0.109371 Si\n0.145413 0.269671 0.107681 Si\n0.145413 0.269671 0.892319 Si\n0.155987 0.380356 0.391393 Si\n0.155987 0.380356 0.608607 Si\n0.782572 0.552343 0.130223 O\n0.782572 0.552343 0.869777 O\n0.759646 0.715540 0.377015 O\n0.759646 0.715540 0.622985 O\n0.887675 0.626587 0.500000 O\n0.912344 0.760871 0.000000 O\n0.997307 0.683770 0.336752 O\n0.997307 0.683770 0.663248 O\n0.175725 0.681494 0.160557 O\n0.175725 0.681494 0.839443 O\n0.285201 0.550710 0.362083 O\n0.285201 0.550710 0.637917 O\n0.993228 0.836094 0.172459 O\n0.993228 0.836094 0.827541 O\n0.257764 0.648075 0.000000 O\n0.351925 0.742236 0.500000 O\n0.163906 0.006772 0.327541 O\n0.163906 0.006772 0.672459 O\n0.449290 0.714799 0.137917 O\n0.449290 0.714799 0.862083 O\n0.318506 0.824275 0.660557 O\n0.318506 0.824275 0.339443 O\n0.316230 0.002693 0.163248 O\n0.316230 0.002693 0.836752 O\n0.239129 0.087656 0.500000 O\n0.552343 0.782572 0.369777 O\n0.552343 0.782572 0.630223 O\n0.373413 0.112325 0.000000 O\n0.284460 0.240354 0.122985 O\n0.284460 0.240354 0.877015 O\n0.715540 0.759646 0.122985 O\n0.715540 0.759646 0.877015 O\n0.626587 0.887675 0.000000 O\n0.447657 0.217428 0.369777 O\n0.447657 0.217428 0.630223 O\n0.760871 0.912344 0.500000 O\n0.683770 0.997307 0.163248 O\n0.683770 0.997307 0.836752 O\n0.681494 0.175725 0.339443 O\n0.681494 0.175725 0.660557 O\n0.550710 0.285201 0.137917 O\n0.550710 0.285201 0.862083 O\n0.836094 0.993228 0.327541 O\n0.836094 0.993228 0.672459 O\n0.648075 0.257764 0.500000 O\n0.742236 0.351925 0.000000 O\n0.006772 0.163906 0.172459 O\n0.006772 0.163906 0.827541 O\n0.714799 0.449290 0.362083 O\n0.714799 0.449290 0.637917 O\n0.824275 0.318506 0.160557 O\n0.824275 0.318506 0.839443 O\n0.002693 0.316230 0.336752 O\n0.002693 0.316230 0.663248 O\n0.087656 0.239129 0.000000 O\n0.112325 0.373413 0.500000 O\n0.240354 0.284460 0.377015 O\n0.240354 0.284460 0.622985 O\n0.217428 0.447657 0.130223 O\n0.217428 0.447657 0.869777 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"K",
"Na",
"Li",
"Zr",
"Si",
"O"
],
"chemical_system": "K-Li-Na-O-Si-Zr",
"density": 2.663617487042451,
"density_atomic": 0.07054240611672839,
"volume": 1360.8835491257025,
"volume_molar": 8.536908636253495,
"formula_full": "K2 Na4 Li2 Zr4 Si24 O60",
"formula_reduced": "KNa2LiZr2(Si2O5)6",
"formula_anonymous": "ABC2D2E12F30",
"energy": -782.2758959600001,
"energy_per_atom": -8.148707249583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -741.05589596,
"band_gap": 4.7587,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.237000Z",
"spacegroup": 66
},
{
"id": "mp-554918",
"created_at": "2022-09-04T14:45:59.530676Z",
"structure_string": "Ba1 Y6 Si3 B6 O24 F2\n1.0\n5.368644 -9.298764 0.000000\n5.368644 9.298764 0.000000\n0.000000 0.000000 4.749868\nBa Y Si B O F\n1 6 3 6 24 2\ndirect\n0.000000 0.000000 0.004805 Ba\n0.569977 0.784988 0.955088 Y\n0.215012 0.784988 0.955088 Y\n0.215012 0.430023 0.955088 Y\n0.784394 0.215606 0.000915 Y\n0.784394 0.568789 0.000915 Y\n0.431211 0.215606 0.000915 Y\n0.492991 0.507009 0.400733 Si\n0.014018 0.507009 0.400733 Si\n0.492991 0.985982 0.400733 Si\n0.749358 0.749217 0.482566 B\n0.999859 0.250642 0.482566 B\n0.250783 0.250642 0.482566 B\n0.749358 0.000141 0.482566 B\n0.250783 0.000141 0.482566 B\n0.999859 0.749217 0.482566 B\n0.426100 0.852199 0.182495 O\n0.025387 0.633415 0.622873 O\n0.286744 0.143372 0.598231 O\n0.569424 0.138848 0.230268 O\n0.111510 0.888490 0.604451 O\n0.737121 0.998104 0.182042 O\n0.366585 0.391972 0.622873 O\n0.861152 0.430576 0.230268 O\n0.426100 0.573900 0.182495 O\n0.001896 0.739017 0.182042 O\n0.608028 0.974613 0.622873 O\n0.025387 0.391972 0.622873 O\n0.776980 0.888490 0.604451 O\n0.001896 0.262879 0.182042 O\n0.366585 0.974613 0.622873 O\n0.260983 0.262879 0.182042 O\n0.608028 0.633415 0.622873 O\n0.856628 0.713256 0.598231 O\n0.111510 0.223020 0.604451 O\n0.260983 0.998104 0.182042 O\n0.737121 0.739017 0.182042 O\n0.147801 0.573900 0.182495 O\n0.569424 0.430576 0.230268 O\n0.856628 0.143372 0.598231 O\n0.333333 0.666667 0.748924 F\n0.666667 0.333333 0.797980 F\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Ba",
"Y",
"Si",
"B",
"O",
"F"
],
"chemical_system": "B-Ba-F-O-Si-Y",
"density": 4.348333227664574,
"density_atomic": 0.08856210326742807,
"volume": 474.2434794392132,
"volume_molar": 6.799907113559781,
"formula_full": "Ba1 Y6 Si3 B6 O24 F2",
"formula_reduced": "BaY6Si3B6(O12F)2",
"formula_anonymous": "AB2C3D6E6F24",
"energy": -367.1668132499999,
"energy_per_atom": -8.742066982142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.75481325,
"band_gap": 5.3308,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001658,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.553000Z",
"spacegroup": 156
},
{
"id": "mp-1202524",
"created_at": "2022-09-04T14:45:54.767297Z",
"structure_string": "K4 Cu2 H28 C8 N12 O16\n1.0\n13.443172 0.000000 0.000000\n0.000000 4.003855 0.000000\n0.000000 2.666610 14.024235\nK Cu H C N O\n4 2 28 8 12 16\ndirect\n0.903142 0.690261 0.360929 K\n0.596858 0.690261 0.860929 K\n0.096858 0.309739 0.639071 K\n0.403142 0.309739 0.139071 K\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.487885 0.171811 0.667461 H\n0.012115 0.171811 0.167461 H\n0.512115 0.828189 0.332539 H\n0.987885 0.828189 0.832539 H\n0.776517 0.279101 0.614450 H\n0.723483 0.279101 0.114450 H\n0.223483 0.720899 0.385550 H\n0.276517 0.720899 0.885550 H\n0.658985 0.889051 0.405392 H\n0.841015 0.889051 0.905392 H\n0.341015 0.110949 0.594608 H\n0.158985 0.110949 0.094608 H\n0.897520 0.915324 0.565715 H\n0.602480 0.915324 0.065715 H\n0.102480 0.084676 0.434285 H\n0.397520 0.084676 0.934285 H\n0.904572 0.736585 0.673686 H\n0.595428 0.736585 0.173686 H\n0.095428 0.263415 0.326314 H\n0.404572 0.263415 0.826314 H\n0.760806 0.483265 0.754987 H\n0.739194 0.483265 0.254987 H\n0.239194 0.516735 0.245013 H\n0.260806 0.516735 0.745013 H\n0.843378 0.399517 0.833730 H\n0.656622 0.399517 0.333730 H\n0.156622 0.600483 0.166270 H\n0.343378 0.600483 0.666270 H\n0.628772 0.233176 0.646140 C\n0.871228 0.233176 0.146140 C\n0.371228 0.766824 0.353860 C\n0.128772 0.766824 0.853860 C\n0.720547 0.093250 0.502864 C\n0.779453 0.093250 0.002864 C\n0.279453 0.906750 0.497136 C\n0.220547 0.906750 0.997136 C\n0.540568 0.147394 0.617771 N\n0.959432 0.147394 0.117771 N\n0.459432 0.852606 0.382229 N\n0.040568 0.852606 0.882229 N\n0.710907 0.221295 0.586602 N\n0.789093 0.221295 0.086602 N\n0.289093 0.778705 0.413398 N\n0.210907 0.778705 0.913398 N\n0.639321 0.020888 0.457426 N\n0.860679 0.020888 0.957426 N\n0.360679 0.979112 0.542574 N\n0.139321 0.979112 0.042574 N\n0.647344 0.325044 0.726016 O\n0.852656 0.325044 0.226016 O\n0.352656 0.674956 0.273984 O\n0.147344 0.674956 0.773984 O\n0.810078 0.061288 0.474344 O\n0.689922 0.061288 0.974344 O\n0.189922 0.938712 0.525656 O\n0.310078 0.938712 0.025656 O\n0.945844 0.822112 0.616923 O\n0.554156 0.822112 0.116923 O\n0.054156 0.177888 0.383077 O\n0.445844 0.177888 0.883077 O\n0.822504 0.577607 0.779985 O\n0.677496 0.577607 0.279985 O\n0.177496 0.422393 0.220015 O\n0.322504 0.422393 0.720015 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"K",
"Cu",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-K-N-O",
"density": 1.8299621575202032,
"density_atomic": 0.09273395090038083,
"volume": 754.847597027299,
"volume_molar": 6.493997830923074,
"formula_full": "K4 Cu2 H28 C8 N12 O16",
"formula_reduced": "K2CuH14C4(N3O4)2",
"formula_anonymous": "AB2C4D6E8F14",
"energy": -430.31175177,
"energy_per_atom": -6.147310739571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.98775177,
"band_gap": 1.0941999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9595154,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.614000Z",
"spacegroup": 14
},
{
"id": "mp-1233827",
"created_at": "2022-09-04T14:45:54.092877Z",
"structure_string": "Ba1 Mg1 Al3 P2 H2 O14\n1.0\n5.315890 3.426052 -3.468237\n-5.315891 3.426047 3.468236\n0.200307 -0.000001 7.234829\nBa Mg Al P H O\n1 1 3 2 2 14\ndirect\n0.012547 0.987453 0.004702 Ba\n0.525136 0.474865 0.345558 Mg\n0.014014 0.985986 0.458750 Al\n0.485424 0.010766 0.487420 Al\n0.989234 0.514576 0.487420 Al\n0.283125 0.716876 0.865207 P\n0.724536 0.275464 0.100018 P\n0.293353 0.706647 0.302345 H\n0.702304 0.297695 0.698150 H\n0.352378 0.647622 0.113214 O\n0.643274 0.356725 0.855278 O\n0.140513 0.859488 0.766963 O\n0.863865 0.136135 0.177282 O\n0.135741 0.497414 0.782535 O\n0.502587 0.864259 0.782535 O\n0.515600 0.124000 0.202303 O\n0.875998 0.484399 0.202303 O\n0.281320 0.718680 0.426679 O\n0.712945 0.287054 0.567673 O\n0.803231 0.989525 0.562888 O\n0.010474 0.196770 0.562888 O\n0.865720 0.720517 0.387694 O\n0.279483 0.134280 0.387694 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Ba",
"Mg",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-Ba-H-Mg-O-P",
"density": 3.2836556044608605,
"density_atomic": 0.08572846878559925,
"volume": 268.28893978640104,
"volume_molar": 7.024668520629875,
"formula_full": "Ba1 Mg1 Al3 P2 H2 O14",
"formula_reduced": "BaMgAl3P2(HO7)2",
"formula_anonymous": "ABC2D2E3F14",
"energy": -163.7237128,
"energy_per_atom": -7.118422295652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.1057128,
"band_gap": 0.0297999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.484000Z",
"spacegroup": 8
},
{
"id": "mp-1233007",
"created_at": "2022-09-04T14:45:56.790569Z",
"structure_string": "Ba1 Li1 Al3 P2 H2 O14\n1.0\n5.312818 3.227889 -3.705869\n-5.313029 3.228272 3.705242\n0.340701 0.000002 7.937749\nBa Li Al P H O\n1 1 3 2 2 14\ndirect\n0.958856 0.040801 0.985678 Ba\n0.276080 0.723322 0.207517 Li\n0.995134 0.004459 0.491668 Al\n0.495684 0.012796 0.485469 Al\n0.986766 0.503899 0.485489 Al\n0.267460 0.732282 0.836143 P\n0.719556 0.279989 0.129223 P\n0.401243 0.598271 0.597350 H\n0.665525 0.334044 0.623131 H\n0.344250 0.655625 0.060701 O\n0.652825 0.346705 0.906473 O\n0.127249 0.872460 0.749824 O\n0.862987 0.136641 0.228891 O\n0.103508 0.505370 0.754358 O\n0.494323 0.896191 0.754328 O\n0.490729 0.109794 0.214956 O\n0.889732 0.508815 0.214970 O\n0.318263 0.681277 0.478681 O\n0.673847 0.325726 0.507380 O\n0.781542 0.981333 0.584701 O\n0.018264 0.218063 0.584727 O\n0.968382 0.793760 0.389890 O\n0.205779 0.031127 0.389881 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Ba",
"Li",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-Ba-H-Li-O-P",
"density": 3.0387345846770235,
"density_atomic": 0.08201858303865855,
"volume": 280.4242544541303,
"volume_molar": 7.342410142786215,
"formula_full": "Ba1 Li1 Al3 P2 H2 O14",
"formula_reduced": "BaLiAl3P2(HO7)2",
"formula_anonymous": "ABC2D2E3F14",
"energy": -161.59896174,
"energy_per_atom": -7.026041814782609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.98096174,
"band_gap": 3.1339999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.471000Z",
"spacegroup": 8
},
{
"id": "mp-721712",
"created_at": "2022-09-04T14:46:01.949525Z",
"structure_string": "Na4 H16 C4 S4 N4 O8\n1.0\n6.944089 6.062999 0.000000\n-6.944089 6.062999 0.000000\n0.000000 2.143277 6.062684\nNa H C S N O\n4 16 4 4 4 8\ndirect\n0.934150 0.065850 0.750000 Na\n0.065850 0.934150 0.250000 Na\n0.199324 0.800676 0.750000 Na\n0.800676 0.199324 0.250000 Na\n0.975343 0.632716 0.164847 H\n0.367284 0.024657 0.335153 H\n0.024657 0.367284 0.835153 H\n0.632716 0.975343 0.664847 H\n0.138351 0.629420 0.188858 H\n0.370580 0.861649 0.311142 H\n0.861649 0.370580 0.811142 H\n0.629420 0.138351 0.688858 H\n0.241158 0.504853 0.604461 H\n0.495147 0.758842 0.895539 H\n0.758842 0.495147 0.395539 H\n0.504853 0.241158 0.104461 H\n0.259590 0.495826 0.843279 H\n0.504174 0.740410 0.656721 H\n0.740410 0.504174 0.156721 H\n0.495826 0.259590 0.343279 H\n0.850286 0.701862 0.705111 C\n0.298138 0.149714 0.794889 C\n0.149714 0.298138 0.294889 C\n0.701862 0.850286 0.205111 C\n0.717108 0.552463 0.757411 S\n0.447537 0.282892 0.742589 S\n0.282892 0.447537 0.242589 S\n0.552463 0.717108 0.257411 S\n0.944920 0.811806 0.669770 N\n0.188194 0.055080 0.830230 N\n0.055080 0.188194 0.330230 N\n0.811806 0.944920 0.169770 N\n0.073852 0.700423 0.140458 O\n0.299577 0.926148 0.359542 O\n0.926148 0.299577 0.859542 O\n0.700423 0.073852 0.640458 O\n0.196928 0.529780 0.743332 O\n0.470220 0.803072 0.756668 O\n0.803072 0.470220 0.256668 O\n0.529780 0.196928 0.243332 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-S",
"density": 1.5236260972470501,
"density_atomic": 0.07835420133089181,
"volume": 510.5023000755118,
"volume_molar": 7.685791773396226,
"formula_full": "Na4 H16 C4 S4 N4 O8",
"formula_reduced": "NaH4CSNO2",
"formula_anonymous": "ABCDE2F4",
"energy": -225.27164312,
"energy_per_atom": -5.631791078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.31964312,
"band_gap": 3.9944,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027404,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.437000Z",
"spacegroup": 15
}
]
}