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=-density&page=10163",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10161",
"results": [
{
"id": "mp-776169",
"created_at": "2022-09-04T14:48:24.877552Z",
"structure_string": "Li8 Mn4 F20\n1.0\n5.484872 0.000000 0.000000\n0.000000 7.580649 0.000000\n0.000000 0.000000 9.471666\nLi Mn F\n8 4 20\ndirect\n0.750000 0.927262 0.277027 Li\n0.250000 0.076932 0.433828 Li\n0.750000 0.423068 0.933828 Li\n0.250000 0.572738 0.777027 Li\n0.750000 0.427262 0.222973 Li\n0.250000 0.576932 0.066172 Li\n0.750000 0.923068 0.566172 Li\n0.250000 0.072738 0.722973 Li\n0.250000 0.183353 0.050529 Mn\n0.750000 0.316647 0.550529 Mn\n0.250000 0.683353 0.449471 Mn\n0.750000 0.816647 0.949471 Mn\n0.000000 0.000000 0.000000 F\n0.500000 0.000000 0.000000 F\n0.250000 0.116558 0.235899 F\n0.005045 0.130553 0.587798 F\n0.494955 0.130553 0.587798 F\n0.750000 0.241516 0.361607 F\n0.250000 0.258484 0.861607 F\n0.994955 0.369447 0.087798 F\n0.505045 0.369447 0.087798 F\n0.750000 0.383442 0.735899 F\n0.000000 0.500000 0.500000 F\n0.500000 0.500000 0.500000 F\n0.250000 0.616558 0.264101 F\n0.494955 0.630553 0.912202 F\n0.005045 0.630553 0.912202 F\n0.750000 0.741516 0.138393 F\n0.250000 0.758484 0.638393 F\n0.994955 0.869447 0.412202 F\n0.505045 0.869447 0.412202 F\n0.750000 0.883442 0.764101 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.7628397951645565,
"density_atomic": 0.08125511661591431,
"volume": 393.8213534448685,
"volume_molar": 7.411398827308466,
"formula_full": "Li8 Mn4 F20",
"formula_reduced": "Li2MnF5",
"formula_anonymous": "AB2C5",
"energy": -184.10216454,
"energy_per_atom": -5.753192641875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.19016454,
"band_gap": 0.7715000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.000071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:32.495000Z",
"spacegroup": 62
},
{
"id": "mp-557046",
"created_at": "2022-09-04T14:42:57.583826Z",
"structure_string": "K24 V8 P16 O64\n1.0\n11.290167 0.000000 0.000000\n0.000000 9.730154 0.000000\n0.000000 9.671138 15.677124\nK V P O\n24 8 16 64\ndirect\n0.077461 0.433546 0.680939 K\n0.619916 0.709734 0.992746 K\n0.360925 0.443797 0.740385 K\n0.099791 0.740258 0.998723 K\n0.139075 0.443797 0.240385 K\n0.118124 0.982690 0.420914 K\n0.380084 0.290266 0.007254 K\n0.597875 0.961210 0.745641 K\n0.422539 0.433546 0.180939 K\n0.402125 0.038790 0.254359 K\n0.880084 0.709734 0.492746 K\n0.400209 0.740258 0.498723 K\n0.860925 0.556203 0.759615 K\n0.639075 0.556203 0.259615 K\n0.599791 0.259742 0.501277 K\n0.381876 0.982690 0.920914 K\n0.902125 0.961210 0.245641 K\n0.922539 0.566454 0.319061 K\n0.577461 0.566454 0.819061 K\n0.119916 0.290266 0.507254 K\n0.097875 0.038790 0.754359 K\n0.900209 0.259742 0.001277 K\n0.618124 0.017310 0.079086 K\n0.881876 0.017310 0.579086 K\n0.131220 0.553501 0.868204 V\n0.368780 0.553501 0.368204 V\n0.844043 0.038714 0.886206 V\n0.344043 0.961286 0.613794 V\n0.155957 0.961286 0.113794 V\n0.631220 0.446499 0.631796 V\n0.655957 0.038714 0.386206 V\n0.868780 0.446499 0.131796 V\n0.861150 0.210269 0.353982 P\n0.376681 0.176721 0.399956 P\n0.361150 0.789731 0.146018 P\n0.123319 0.176721 0.899956 P\n0.360118 0.328050 0.591672 P\n0.860118 0.671950 0.908328 P\n0.876681 0.823279 0.100044 P\n0.639882 0.671950 0.408328 P\n0.139882 0.328050 0.091672 P\n0.638850 0.210269 0.853982 P\n0.623319 0.823279 0.600044 P\n0.336500 0.721725 0.835633 P\n0.836500 0.278275 0.664367 P\n0.138850 0.789731 0.646018 P\n0.163500 0.721725 0.335633 P\n0.663500 0.278275 0.164367 P\n0.456784 0.786425 0.087546 O\n0.742261 0.684816 0.864585 O\n0.655561 0.553744 0.506630 O\n0.316323 0.546122 0.852302 O\n0.518168 0.931257 0.593234 O\n0.932357 0.274644 0.606697 O\n0.209714 0.764779 0.852899 O\n0.956784 0.213575 0.412454 O\n0.042509 0.399276 0.122435 O\n0.816323 0.453878 0.647698 O\n0.846472 0.040014 0.365184 O\n0.957491 0.600724 0.877565 O\n0.306618 0.088985 0.487118 O\n0.123124 0.834339 0.241486 O\n0.876876 0.165661 0.758514 O\n0.542509 0.600724 0.377565 O\n0.981832 0.931257 0.093234 O\n0.073337 0.342232 0.880479 O\n0.567643 0.274644 0.106697 O\n0.290286 0.764779 0.352899 O\n0.733234 0.243617 0.376492 O\n0.209100 0.199978 0.829511 O\n0.543216 0.213575 0.912454 O\n0.155561 0.446256 0.993370 O\n0.926663 0.657768 0.119521 O\n0.595982 0.838798 0.390405 O\n0.709100 0.800022 0.670489 O\n0.481832 0.068743 0.406766 O\n0.376876 0.834339 0.741486 O\n0.893676 0.344265 0.260656 O\n0.043216 0.786425 0.587546 O\n0.426663 0.342232 0.380479 O\n0.067643 0.725356 0.393303 O\n0.709714 0.235221 0.647101 O\n0.766766 0.243617 0.876492 O\n0.623124 0.165661 0.258514 O\n0.344439 0.446256 0.493370 O\n0.904018 0.838798 0.890405 O\n0.757739 0.684816 0.364585 O\n0.106324 0.655735 0.739344 O\n0.193382 0.088985 0.987118 O\n0.257739 0.315184 0.135415 O\n0.606324 0.344265 0.760656 O\n0.432357 0.725356 0.893303 O\n0.404018 0.161202 0.609595 O\n0.266766 0.756383 0.623508 O\n0.346472 0.959986 0.134816 O\n0.653528 0.040014 0.865184 O\n0.183677 0.546122 0.352302 O\n0.806618 0.911015 0.012882 O\n0.693382 0.911015 0.512882 O\n0.233234 0.756383 0.123508 O\n0.683677 0.453878 0.147698 O\n0.018168 0.068743 0.906766 O\n0.573337 0.657768 0.619521 O\n0.242261 0.315184 0.635415 O\n0.153528 0.959986 0.634816 O\n0.095982 0.161202 0.109595 O\n0.393676 0.655735 0.239344 O\n0.457491 0.399276 0.622435 O\n0.790900 0.800022 0.170489 O\n0.844439 0.553744 0.006630 O\n0.290900 0.199978 0.329511 O\n0.790286 0.235221 0.147101 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"K",
"V",
"P",
"O"
],
"chemical_system": "K-O-P-V",
"density": 2.762821844460287,
"density_atomic": 0.06503266468162289,
"volume": 1722.211454017957,
"volume_molar": 9.260178388018218,
"formula_full": "K24 V8 P16 O64",
"formula_reduced": "K3V(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -786.57663188,
"energy_per_atom": -7.023005641785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -729.00863188,
"band_gap": 1.9769,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0444284,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.920000Z",
"spacegroup": 14
},
{
"id": "mp-759511",
"created_at": "2022-09-04T14:45:08.204962Z",
"structure_string": "Li8 V4 F24\n1.0\n5.056486 0.000000 0.000000\n0.000000 8.687508 0.000000\n0.000000 0.000000 9.786243\nLi V F\n8 4 24\ndirect\n0.494103 0.452811 0.104814 Li\n0.015161 0.865760 0.113133 Li\n0.515161 0.365760 0.386867 Li\n0.994103 0.952811 0.395186 Li\n0.494103 0.047189 0.604814 Li\n0.015161 0.634240 0.613133 Li\n0.515161 0.134240 0.886867 Li\n0.994103 0.547189 0.895186 Li\n0.998722 0.237536 0.131156 V\n0.498722 0.737536 0.368844 V\n0.998722 0.262464 0.631156 V\n0.498722 0.762464 0.868844 V\n0.838100 0.101050 0.012214 F\n0.309499 0.254567 0.016667 F\n0.843845 0.405286 0.027754 F\n0.117842 0.060863 0.226829 F\n0.700413 0.247136 0.244409 F\n0.687477 0.872337 0.259607 F\n0.187477 0.372337 0.240393 F\n0.200413 0.747136 0.255591 F\n0.617842 0.560863 0.273171 F\n0.343845 0.905286 0.472246 F\n0.809499 0.754567 0.483333 F\n0.338100 0.601050 0.487786 F\n0.838100 0.398950 0.512214 F\n0.309499 0.245433 0.516667 F\n0.843845 0.094714 0.527754 F\n0.117842 0.439137 0.726829 F\n0.700413 0.252864 0.744409 F\n0.687477 0.627663 0.759607 F\n0.187477 0.127663 0.740393 F\n0.200413 0.752864 0.755591 F\n0.617842 0.939137 0.773171 F\n0.343845 0.594714 0.972246 F\n0.809499 0.745433 0.983333 F\n0.338100 0.898950 0.987786 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.7628059889066794,
"density_atomic": 0.08374183606152448,
"volume": 429.89265214523215,
"volume_molar": 7.191316841411956,
"formula_full": "Li8 V4 F24",
"formula_reduced": "Li2VF6",
"formula_anonymous": "AB2C6",
"energy": -210.51391108,
"energy_per_atom": -5.847608641111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.62591108,
"band_gap": 2.0805,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.595000Z",
"spacegroup": 33
},
{
"id": "mp-1026685",
"created_at": "2022-09-04T14:39:40.196284Z",
"structure_string": "Mg14 Si1 W1\n1.0\n6.193805 0.000000 0.000000\n-3.096903 5.363992 -0.000000\n0.000000 -0.000000 9.989681\nMg Si W\n14 1 1\ndirect\n0.166101 0.833050 0.125000 Mg\n0.167964 0.833982 0.625000 Mg\n0.666950 0.333899 0.125000 Mg\n0.666018 0.332036 0.625000 Mg\n0.666950 0.833050 0.125000 Mg\n0.666018 0.833982 0.625000 Mg\n0.326417 0.173583 0.378343 Mg\n0.326417 0.173583 0.871657 Mg\n0.326417 0.652835 0.378343 Mg\n0.326417 0.652835 0.871657 Mg\n0.847165 0.173583 0.378343 Mg\n0.847165 0.173583 0.871657 Mg\n0.833333 0.666667 0.377171 Mg\n0.833333 0.666667 0.872829 Mg\n0.166667 0.333333 0.125000 Si\n0.166667 0.333333 0.625000 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Si",
"W"
],
"chemical_system": "Mg-Si-W",
"density": 2.762769740289288,
"density_atomic": 0.04820839943604147,
"volume": 331.8923711878746,
"volume_molar": 12.491891102897181,
"formula_full": "Mg14 Si1 W1",
"formula_reduced": "Mg14SiW",
"formula_anonymous": "ABC14",
"energy": -38.42673495,
"energy_per_atom": -2.401670934375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.42673495,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5637149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.773000Z",
"spacegroup": 187
},
{
"id": "mp-1197125",
"created_at": "2022-09-04T14:47:10.966377Z",
"structure_string": "K12 Al8 As12 O48\n1.0\n8.845711 0.000000 0.000000\n0.000000 9.007810 0.000000\n0.000000 0.000000 17.742187\nK Al As O\n12 8 12 48\ndirect\n0.840071 0.510371 0.097926 K\n0.340071 0.489629 0.902074 K\n0.340071 0.989629 0.597926 K\n0.840071 0.010371 0.402074 K\n0.308915 0.450987 0.144395 K\n0.808915 0.549013 0.855605 K\n0.808915 0.049013 0.644395 K\n0.308915 0.950987 0.355605 K\n0.117174 0.180566 0.011124 K\n0.617174 0.819434 0.988876 K\n0.617174 0.319434 0.511124 K\n0.117174 0.680566 0.488876 K\n0.146364 0.847992 0.160299 Al\n0.646364 0.152008 0.839701 Al\n0.646364 0.652008 0.660299 Al\n0.146364 0.347992 0.339701 Al\n0.655574 0.632238 0.331946 Al\n0.155574 0.367762 0.668054 Al\n0.155574 0.867762 0.831946 Al\n0.655574 0.132238 0.168054 Al\n0.000963 0.657466 0.285391 As\n0.500963 0.342534 0.714609 As\n0.500963 0.842534 0.785391 As\n0.000963 0.157466 0.214609 As\n0.512558 0.793731 0.186244 As\n0.012558 0.206269 0.813756 As\n0.012558 0.706269 0.686244 As\n0.512558 0.293731 0.313756 As\n0.084058 0.736212 0.997207 As\n0.584058 0.263788 0.002793 As\n0.584058 0.763788 0.497207 As\n0.084058 0.236212 0.502793 As\n0.032519 0.790771 0.349345 O\n0.532519 0.209229 0.650655 O\n0.532519 0.709229 0.849345 O\n0.032519 0.290771 0.150655 O\n0.135061 0.518481 0.291329 O\n0.635061 0.481519 0.708671 O\n0.635061 0.981519 0.791329 O\n0.135061 0.018481 0.208671 O\n0.010087 0.716841 0.192376 O\n0.510087 0.283159 0.807624 O\n0.510087 0.783159 0.692376 O\n0.010087 0.216841 0.307624 O\n0.826520 0.571195 0.290407 O\n0.326520 0.428805 0.709593 O\n0.326520 0.928805 0.790407 O\n0.826520 0.071195 0.209593 O\n0.587284 0.671096 0.126275 O\n0.087284 0.328904 0.873725 O\n0.087284 0.828904 0.626275 O\n0.587284 0.171096 0.373725 O\n0.537236 0.975886 0.159090 O\n0.037236 0.024114 0.840910 O\n0.037236 0.524114 0.659090 O\n0.537236 0.475886 0.340910 O\n0.569291 0.778036 0.279428 O\n0.069291 0.221964 0.720572 O\n0.069291 0.721964 0.779428 O\n0.569291 0.278036 0.220572 O\n0.318995 0.769032 0.190601 O\n0.818995 0.230968 0.809399 O\n0.818995 0.730968 0.690601 O\n0.318995 0.269032 0.309399 O\n0.154053 0.574259 0.030666 O\n0.654053 0.425741 0.969334 O\n0.654053 0.925741 0.530666 O\n0.154053 0.074259 0.469334 O\n0.197048 0.791769 0.920868 O\n0.697048 0.208231 0.079132 O\n0.697048 0.708231 0.420868 O\n0.197048 0.291769 0.579132 O\n0.899560 0.734026 0.973501 O\n0.399560 0.265974 0.026499 O\n0.399560 0.765974 0.473501 O\n0.899560 0.234026 0.526499 O\n0.120671 0.879840 0.063053 O\n0.620671 0.120160 0.936947 O\n0.620671 0.620160 0.563053 O\n0.120671 0.379840 0.436947 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"K",
"Al",
"As",
"O"
],
"chemical_system": "Al-As-K-O",
"density": 2.762732293562466,
"density_atomic": 0.05658885038047729,
"volume": 1413.7060474301377,
"volume_molar": 10.641921013609405,
"formula_full": "K12 Al8 As12 O48",
"formula_reduced": "K3Al2(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -524.53223757,
"energy_per_atom": -6.556652969625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -491.55623757,
"band_gap": 3.2748,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003736,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.303000Z",
"spacegroup": 33
},
{
"id": "mp-554724",
"created_at": "2022-09-04T14:43:39.903449Z",
"structure_string": "Cu4 P16 S12 I4\n1.0\n4.088825 -11.063391 0.000000\n4.088825 11.063391 0.000000\n0.000000 0.000000 10.909665\nCu P S I\n4 16 12 4\ndirect\n0.796455 0.796455 0.500000 Cu\n0.296455 0.296455 0.000000 Cu\n0.703545 0.703545 0.000000 Cu\n0.203545 0.203545 0.500000 Cu\n0.619759 0.380241 0.293642 P\n0.282770 0.717230 0.473283 P\n0.444583 0.280705 0.459055 P\n0.719295 0.555417 0.459055 P\n0.055417 0.219295 0.959055 P\n0.944583 0.780705 0.040945 P\n0.880241 0.119759 0.793642 P\n0.780705 0.944583 0.959055 P\n0.119759 0.880241 0.206358 P\n0.219295 0.055417 0.040945 P\n0.217230 0.782770 0.973283 P\n0.555417 0.719295 0.540945 P\n0.717230 0.282770 0.526717 P\n0.380241 0.619759 0.706358 P\n0.280705 0.444583 0.540945 P\n0.782770 0.217230 0.026717 P\n0.143609 0.459892 0.436341 S\n0.286965 0.713035 0.668591 S\n0.540108 0.856391 0.436341 S\n0.786965 0.213035 0.831409 S\n0.643609 0.959892 0.063659 S\n0.713035 0.286965 0.331409 S\n0.856391 0.540108 0.563659 S\n0.040108 0.356391 0.063659 S\n0.959892 0.643609 0.936341 S\n0.213035 0.786965 0.168591 S\n0.459892 0.143609 0.563659 S\n0.356391 0.040108 0.936341 S\n0.468210 0.531790 0.176491 I\n0.968210 0.031790 0.323509 I\n0.531790 0.468210 0.823509 I\n0.031790 0.968210 0.676491 I\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cu",
"P",
"S",
"I"
],
"chemical_system": "Cu-I-P-S",
"density": 2.762720303091585,
"density_atomic": 0.03647323672039907,
"volume": 987.0250966749437,
"volume_molar": 16.511122405080886,
"formula_full": "Cu4 P16 S12 I4",
"formula_reduced": "CuP4S3I",
"formula_anonymous": "ABC3D4",
"energy": -172.81404039999998,
"energy_per_atom": -4.80039001111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.2620404,
"band_gap": 1.7032000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031056,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.445000Z",
"spacegroup": 64
},
{
"id": "mp-779086",
"created_at": "2022-09-04T14:41:32.937521Z",
"structure_string": "Li2 Cr2 P8 O24\n1.0\n3.654852 7.687883 0.000000\n-3.654852 7.687883 0.000000\n0.000000 5.151527 8.018012\nLi Cr P O\n2 2 8 24\ndirect\n0.691053 0.308947 0.750000 Li\n0.308947 0.691053 0.250000 Li\n0.137142 0.862858 0.750000 Cr\n0.862858 0.137142 0.250000 Cr\n0.026331 0.697986 0.166817 P\n0.442516 0.297813 0.136516 P\n0.702187 0.557484 0.363484 P\n0.302014 0.973669 0.333183 P\n0.697986 0.026331 0.666817 P\n0.297813 0.442516 0.636516 P\n0.557484 0.702187 0.863484 P\n0.973669 0.302014 0.833183 P\n0.606687 0.192829 0.222914 O\n0.232878 0.485343 0.219746 O\n0.024627 0.744800 0.993572 O\n0.850262 0.648668 0.303866 O\n0.985606 0.143544 0.792797 O\n0.351332 0.149738 0.196134 O\n0.255200 0.975373 0.506428 O\n0.632685 0.510507 0.548031 O\n0.489493 0.367315 0.951969 O\n0.514657 0.767122 0.280254 O\n0.807171 0.393313 0.277086 O\n0.856456 0.014394 0.707203 O\n0.143544 0.985606 0.292797 O\n0.192828 0.606687 0.722914 O\n0.485343 0.232878 0.719746 O\n0.510507 0.632685 0.048031 O\n0.367315 0.489493 0.451969 O\n0.744800 0.024627 0.493572 O\n0.648668 0.850262 0.803866 O\n0.014394 0.856456 0.207203 O\n0.149738 0.351332 0.696134 O\n0.975373 0.255200 0.006428 O\n0.767122 0.514657 0.780254 O\n0.393313 0.807171 0.777086 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.762703795998471,
"density_atomic": 0.07989677372859813,
"volume": 450.5813979709448,
"volume_molar": 7.537401673385022,
"formula_full": "Li2 Cr2 P8 O24",
"formula_reduced": "LiCr(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -278.21148489,
"energy_per_atom": -7.7280968025000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.72548489,
"band_gap": 2.6513,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9997354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.024000Z",
"spacegroup": 15
},
{
"id": "mp-756329",
"created_at": "2022-09-04T14:46:15.382049Z",
"structure_string": "Mn3 P3 O12\n1.0\n5.134694 0.000887 -0.000725\n-2.566579 4.445580 -0.000018\n-0.001705 -0.001025 11.840985\nMn P O\n3 3 12\ndirect\n0.999958 0.447271 0.666689 Mn\n0.552399 0.552601 0.000159 Mn\n0.447690 0.000254 0.333207 Mn\n0.000033 0.439731 0.166658 P\n0.560264 0.560319 0.499961 P\n0.439696 0.000030 0.833398 P\n0.112404 0.670176 0.265235 O\n0.138311 0.738719 0.791029 O\n0.261298 0.399513 0.124389 O\n0.329688 0.442220 0.598553 O\n0.557861 0.887611 0.931926 O\n0.600372 0.861620 0.457610 O\n0.442179 0.329774 0.401397 O\n0.399694 0.261302 0.875727 O\n0.861565 0.600344 0.542347 O\n0.887724 0.557870 0.068100 O\n0.670166 0.112388 0.734765 O\n0.738701 0.138257 0.208921 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.7626451896896245,
"density_atomic": 0.06658836909946775,
"volume": 270.31747801349707,
"volume_molar": 9.043832791586025,
"formula_full": "Mn3 P3 O12",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
"energy": -145.48453485,
"energy_per_atom": -8.082474158333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.23653485,
"band_gap": 0.1517,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9971941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.389000Z",
"spacegroup": 152
},
{
"id": "mp-780628",
"created_at": "2022-09-04T14:43:35.279233Z",
"structure_string": "Na12 Cr4 B8 P2 O32\n1.0\n0.000000 7.006089 7.006089\n7.006089 0.000000 7.006089\n7.006089 7.006089 0.000000\nNa Cr B P O\n12 4 8 2 32\ndirect\n0.036608 0.463392 0.463392 Na\n0.036608 0.036608 0.463392 Na\n0.463392 0.036608 0.463392 Na\n0.036608 0.463392 0.036608 Na\n0.786608 0.213392 0.213392 Na\n0.786608 0.786608 0.213392 Na\n0.463392 0.463392 0.036608 Na\n0.463392 0.036608 0.036608 Na\n0.213392 0.786608 0.213392 Na\n0.786608 0.213392 0.786608 Na\n0.213392 0.786608 0.786608 Na\n0.213392 0.213392 0.786608 Na\n0.125000 0.625000 0.625000 Cr\n0.625000 0.125000 0.625000 Cr\n0.625000 0.625000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.835873 0.835873 0.492382 B\n0.835873 0.835873 0.835873 B\n0.835873 0.492382 0.835873 B\n0.492382 0.835873 0.835873 B\n0.757618 0.414127 0.414127 B\n0.414127 0.757618 0.414127 B\n0.414127 0.414127 0.414127 B\n0.414127 0.414127 0.757618 B\n0.000000 0.000000 0.000000 P\n0.250000 0.250000 0.250000 P\n0.064086 0.064086 0.807743 O\n0.064086 0.064086 0.064086 O\n0.064086 0.807743 0.064086 O\n0.807743 0.064086 0.064086 O\n0.991482 0.719477 0.486632 O\n0.802409 0.991482 0.486632 O\n0.991482 0.802409 0.719477 O\n0.719477 0.802409 0.486632 O\n0.991482 0.486632 0.802409 O\n0.802409 0.486632 0.719477 O\n0.719477 0.991482 0.802409 O\n0.802409 0.719477 0.991482 O\n0.486632 0.991482 0.719477 O\n0.719477 0.486632 0.991482 O\n0.486632 0.719477 0.802409 O\n0.763368 0.447591 0.258518 O\n0.486632 0.802409 0.991482 O\n0.763368 0.530523 0.447591 O\n0.530523 0.763368 0.258518 O\n0.763368 0.258518 0.530523 O\n0.447591 0.530523 0.258518 O\n0.530523 0.258518 0.447591 O\n0.447591 0.763368 0.530523 O\n0.258518 0.763368 0.447591 O\n0.530523 0.447591 0.763368 O\n0.258518 0.447591 0.530523 O\n0.447591 0.258518 0.763368 O\n0.258518 0.530523 0.763368 O\n0.442257 0.185914 0.185914 O\n0.185914 0.185914 0.185914 O\n0.185914 0.442257 0.185914 O\n0.185914 0.185914 0.442257 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"Cr",
"B",
"P",
"O"
],
"chemical_system": "B-Cr-Na-O-P",
"density": 2.762636104237956,
"density_atomic": 0.08432785392215883,
"volume": 687.7917236401927,
"volume_molar": 7.141342367800449,
"formula_full": "Na12 Cr4 B8 P2 O32",
"formula_reduced": "Na6Cr2B4PO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -416.12648506,
"energy_per_atom": -7.17459457,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.14648506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9994312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.128000Z",
"spacegroup": 203
},
{
"id": "mp-651601",
"created_at": "2022-09-04T14:39:43.141575Z",
"structure_string": "K8 Fe8 P8 O28 F8\n1.0\n7.310319 0.000000 0.000000\n0.000000 11.112790 0.000000\n0.000000 0.000000 11.892479\nK Fe P O F\n8 8 8 28 8\ndirect\n0.572824 0.951214 0.184788 K\n0.927176 0.451214 0.315212 K\n0.927176 0.951214 0.684788 K\n0.572824 0.451214 0.815212 K\n0.072824 0.048786 0.315212 K\n0.427176 0.048786 0.815212 K\n0.072824 0.548786 0.684788 K\n0.427176 0.548786 0.184788 K\n0.000000 0.750000 0.115184 Fe\n0.500000 0.250000 0.384816 Fe\n0.500000 0.750000 0.615184 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.250000 0.884816 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.194634 0.718093 0.415554 P\n0.694634 0.781907 0.915554 P\n0.694634 0.281907 0.084446 P\n0.305366 0.218093 0.084446 P\n0.194634 0.218093 0.584446 P\n0.805366 0.281907 0.584446 P\n0.305366 0.718093 0.915554 P\n0.805366 0.781907 0.415554 P\n0.725464 0.706510 0.018090 O\n0.774536 0.706510 0.518090 O\n0.274536 0.293490 0.981910 O\n0.440809 0.083546 0.365625 O\n0.225464 0.293490 0.481910 O\n0.277487 0.084733 0.085062 O\n0.000000 0.250000 0.641941 O\n0.000000 0.750000 0.358059 O\n0.559191 0.416454 0.365625 O\n0.277487 0.584733 0.914938 O\n0.222513 0.584733 0.414938 O\n0.722513 0.415267 0.085062 O\n0.722513 0.915267 0.914938 O\n0.940809 0.916454 0.134375 O\n0.725464 0.206510 0.981910 O\n0.440809 0.583546 0.634375 O\n0.222513 0.084733 0.585062 O\n0.559191 0.916454 0.634375 O\n0.274536 0.793490 0.018090 O\n0.225464 0.793490 0.518090 O\n0.774536 0.206510 0.481910 O\n0.500000 0.250000 0.141941 O\n0.777487 0.415267 0.585062 O\n0.940809 0.416454 0.865625 O\n0.059191 0.083546 0.865625 O\n0.777487 0.915267 0.414938 O\n0.059191 0.583546 0.134375 O\n0.500000 0.750000 0.858059 O\n0.315278 0.773325 0.314947 F\n0.684722 0.226675 0.685053 F\n0.184722 0.273325 0.185053 F\n0.315278 0.273325 0.685053 F\n0.815278 0.726675 0.814947 F\n0.184722 0.773325 0.814947 F\n0.684722 0.726675 0.314947 F\n0.815278 0.226675 0.185053 F\n",
"nsites": 60,
"nelements": 5,
"elements": [
"K",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-K-O-P",
"density": 2.762587758395163,
"density_atomic": 0.06210397824491456,
"volume": 966.1216832741815,
"volume_molar": 9.696867946608764,
"formula_full": "K8 Fe8 P8 O28 F8",
"formula_reduced": "K2Fe2P2O7F2",
"formula_anonymous": "A2B2C2D2E7",
"energy": -411.20867947,
"energy_per_atom": -6.853477991166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.22867947,
"band_gap": 1.9967,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.000032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.475000Z",
"spacegroup": 60
},
{
"id": "mp-765589",
"created_at": "2022-09-04T14:43:23.609540Z",
"structure_string": "Li8 V4 O4 F16\n1.0\n5.448140 0.000000 0.000000\n0.000000 7.203421 0.000000\n0.000000 0.000000 9.607255\nLi V O F\n8 4 4 16\ndirect\n0.499485 0.701469 0.280379 Li\n0.034187 0.874803 0.428224 Li\n0.465813 0.125197 0.928224 Li\n0.000515 0.298531 0.780379 Li\n0.500515 0.201469 0.219621 Li\n0.965813 0.374803 0.071776 Li\n0.534187 0.625197 0.571776 Li\n0.999485 0.798531 0.719621 Li\n0.972832 0.948353 0.052340 V\n0.527168 0.051647 0.552340 V\n0.027168 0.448353 0.447660 V\n0.472832 0.551647 0.947660 V\n0.753364 0.899878 0.578883 O\n0.746636 0.100122 0.078883 O\n0.246636 0.399878 0.921117 O\n0.253364 0.600122 0.421117 O\n0.272827 0.765825 0.002177 F\n0.772827 0.734175 0.997823 F\n0.006204 0.851945 0.235462 F\n0.249455 0.889659 0.589310 F\n0.485738 0.988705 0.351850 F\n0.014262 0.011295 0.851850 F\n0.250545 0.110341 0.089310 F\n0.493796 0.148055 0.735462 F\n0.227173 0.234175 0.502177 F\n0.727173 0.265825 0.497823 F\n0.993796 0.351945 0.264538 F\n0.750545 0.389659 0.910690 F\n0.514262 0.488705 0.148150 F\n0.985738 0.511295 0.648150 F\n0.749455 0.610341 0.410690 F\n0.506204 0.648055 0.764538 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.7625777271525807,
"density_atomic": 0.0848718372424003,
"volume": 377.03908669498475,
"volume_molar": 7.095570162809503,
"formula_full": "Li8 V4 O4 F16",
"formula_reduced": "Li2VOF4",
"formula_anonymous": "ABC2D4",
"energy": -196.9843473,
"energy_per_atom": -6.155760853125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.0443473,
"band_gap": 2.6196,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0033853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.483000Z",
"spacegroup": 19
},
{
"id": "mp-1204204",
"created_at": "2022-09-04T14:47:55.957357Z",
"structure_string": "Nd4 P8 H8 O32\n1.0\n6.765901 0.000000 0.000000\n0.000000 7.121659 0.000000\n0.000000 0.000000 16.776014\nNd P H O\n4 8 8 32\ndirect\n0.861164 0.425620 0.228681 Nd\n0.138836 0.925620 0.271319 Nd\n0.361164 0.074380 0.771319 Nd\n0.638836 0.574380 0.728681 Nd\n0.112429 0.718882 0.077693 P\n0.887571 0.218882 0.422307 P\n0.612429 0.781118 0.922307 P\n0.387571 0.281118 0.577693 P\n0.827568 0.089615 0.739331 P\n0.172432 0.589615 0.760669 P\n0.327568 0.410385 0.260669 P\n0.672432 0.910385 0.239331 P\n0.287756 0.614004 0.076810 H\n0.712244 0.114004 0.423190 H\n0.787756 0.885996 0.923190 H\n0.212244 0.385996 0.576810 H\n0.879723 0.125177 0.659390 H\n0.120277 0.625177 0.840610 H\n0.379723 0.374823 0.340610 H\n0.620277 0.874823 0.159390 H\n0.943026 0.591508 0.107142 O\n0.056974 0.091508 0.392858 O\n0.443026 0.908492 0.892858 O\n0.556974 0.408492 0.607142 O\n0.145361 0.890046 0.131261 O\n0.854639 0.390046 0.368739 O\n0.645361 0.609954 0.868739 O\n0.354639 0.109954 0.631261 O\n0.059923 0.776069 0.991136 O\n0.940077 0.276069 0.508864 O\n0.559923 0.723931 0.008864 O\n0.440077 0.223931 0.491136 O\n0.017346 0.074312 0.787696 O\n0.982654 0.574312 0.712304 O\n0.517346 0.425688 0.212304 O\n0.482654 0.925688 0.287696 O\n0.694268 0.911828 0.740566 O\n0.305732 0.411828 0.759434 O\n0.194268 0.588172 0.259434 O\n0.805732 0.088172 0.240566 O\n0.313169 0.750224 0.732933 O\n0.686831 0.250224 0.767067 O\n0.813169 0.749776 0.267067 O\n0.186831 0.249776 0.232933 O\n0.396677 0.271840 0.963871 O\n0.603323 0.771840 0.536129 O\n0.896677 0.228160 0.036129 O\n0.103323 0.728160 0.463871 O\n0.933184 0.287615 0.969215 O\n0.066816 0.787615 0.530785 O\n0.433184 0.212385 0.030785 O\n0.566816 0.712385 0.469215 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Nd",
"P",
"H",
"O"
],
"chemical_system": "H-Nd-O-P",
"density": 2.7625616875164116,
"density_atomic": 0.06432914067579443,
"volume": 808.3428358241135,
"volume_molar": 9.361450653212275,
"formula_full": "Nd4 P8 H8 O32",
"formula_reduced": "NdP2(HO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -336.67672073,
"energy_per_atom": -6.474552321730769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.52472073,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.7244311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.345000Z",
"spacegroup": 19
}
]
}