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=elements&page=11520",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=11518",
"results": [
{
"id": "mp-1233260",
"created_at": "2022-09-04T14:39:26.552039Z",
"structure_string": "Mg1 Cu4 H8 C2 O10\n1.0\n5.907239 0.052791 -2.227326\n-0.052525 6.188926 -0.323611\n-0.731298 -0.382581 7.677934\nMg Cu H C O\n1 4 8 2 10\ndirect\n0.689222 0.478415 0.884098 Mg\n0.982870 0.021958 0.033678 Cu\n0.156788 0.503945 0.935511 Cu\n0.481768 0.802880 0.037479 Cu\n0.489410 0.266338 0.080506 Cu\n0.360190 0.856004 0.553663 H\n0.607856 0.251425 0.404463 H\n0.835844 0.772853 0.728877 H\n0.069733 0.417476 0.201464 H\n0.812294 0.564140 0.260741 H\n0.164650 0.040488 0.808157 H\n0.826976 0.030395 0.287901 H\n0.242302 0.572403 0.658029 H\n0.249383 0.760744 0.412596 C\n0.723872 0.183282 0.543991 C\n0.252574 0.819851 0.262589 O\n0.679158 0.242105 0.686492 O\n0.869468 0.725741 0.855100 O\n0.015114 0.350199 0.065934 O\n0.130714 0.598961 0.420600 O\n0.882257 0.056566 0.543593 O\n0.657261 0.542528 0.145902 O\n0.251122 0.035258 0.950113 O\n0.747146 0.027888 0.143688 O\n0.342860 0.554784 0.798540 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Mg",
"Cu",
"H",
"C",
"O"
],
"chemical_system": "C-Cu-H-Mg-O",
"density": 2.895368428741883,
"density_atomic": 0.09263442903188804,
"volume": 269.878060039579,
"volume_molar": 6.500974662376304,
"formula_full": "Mg1 Cu4 H8 C2 O10",
"formula_reduced": "MgCu4H8(CO5)2",
"formula_anonymous": "AB2C4D8E10",
"energy": -142.50699313,
"energy_per_atom": -5.700279725200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.63699313,
"band_gap": 0.0824999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.946000Z",
"spacegroup": 1
},
{
"id": "mp-1211417",
"created_at": "2022-09-04T14:46:27.161809Z",
"structure_string": "Mg4 Cu4 H4 C2 O18\n1.0\n5.545204 5.730798 0.000000\n-5.545204 5.730798 0.000000\n0.000000 3.006229 7.094251\nMg Cu H C O\n4 4 4 2 18\ndirect\n0.316821 0.964180 0.662992 Mg\n0.683179 0.035820 0.337008 Mg\n0.035820 0.683179 0.837008 Mg\n0.964180 0.316821 0.162992 Mg\n0.445073 0.658352 0.531803 Cu\n0.554927 0.341648 0.468197 Cu\n0.341648 0.554927 0.968197 Cu\n0.658352 0.445073 0.031803 Cu\n0.797090 0.211733 0.549586 H\n0.202910 0.788267 0.450414 H\n0.788267 0.202910 0.950414 H\n0.211733 0.797090 0.049586 H\n0.947545 0.052455 0.750000 C\n0.052455 0.947545 0.250000 C\n0.545321 0.848610 0.560946 O\n0.454679 0.151390 0.439054 O\n0.151390 0.454679 0.939054 O\n0.848610 0.545321 0.060946 O\n0.227707 0.766075 0.576289 O\n0.772293 0.233925 0.423711 O\n0.233925 0.772293 0.923711 O\n0.766075 0.227707 0.076289 O\n0.103211 0.095038 0.745007 O\n0.896789 0.904962 0.254993 O\n0.904962 0.896789 0.754993 O\n0.095038 0.103211 0.245007 O\n0.830522 0.169478 0.750000 O\n0.169478 0.830522 0.250000 O\n0.536158 0.641192 0.997983 O\n0.463842 0.358808 0.002017 O\n0.358808 0.463842 0.502017 O\n0.641192 0.536158 0.497983 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Mg",
"Cu",
"H",
"C",
"O"
],
"chemical_system": "C-Cu-H-Mg-O",
"density": 2.4580815788057335,
"density_atomic": 0.07097098030647667,
"volume": 450.88851614861727,
"volume_molar": 8.485356597857832,
"formula_full": "Mg4 Cu4 H4 C2 O18",
"formula_reduced": "Mg2Cu2H2CO9",
"formula_anonymous": "AB2C2D2E9",
"energy": -190.89526269,
"energy_per_atom": -5.9654769590625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.52926269,
"band_gap": 0.0071999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.757000Z",
"spacegroup": 15
},
{
"id": "mp-759001",
"created_at": "2022-09-04T14:43:38.786568Z",
"structure_string": "Mg4 Cu4 P4 H24 O30\n1.0\n-0.001577 5.043007 -0.000333\n-11.352581 2.525058 0.064822\n-1.825597 -0.000138 10.433658\nMg Cu P H O\n4 4 4 24 30\ndirect\n0.952288 0.761381 0.965785 Mg\n0.283205 0.760874 0.464980 Mg\n0.720334 0.239281 0.535167 Mg\n0.042353 0.240636 0.035378 Mg\n0.098006 0.508473 0.867976 Cu\n0.607879 0.493951 0.632887 Cu\n0.396211 0.507750 0.365352 Cu\n0.902831 0.492469 0.133075 Cu\n0.475895 0.694013 0.771728 P\n0.828666 0.691655 0.272128 P\n0.172329 0.308298 0.728485 P\n0.520425 0.307493 0.228217 P\n0.558034 0.962546 0.856644 H\n0.226682 0.923539 0.767717 H\n0.484555 0.960896 0.360707 H\n0.034806 0.819956 0.667557 H\n0.848035 0.924265 0.267477 H\n0.144306 0.817475 0.165261 H\n0.793591 0.799778 0.587655 H\n0.411697 0.798254 0.088754 H\n0.668122 0.456648 0.930135 H\n0.132946 0.539034 0.570040 H\n0.873512 0.458773 0.434656 H\n0.328717 0.543762 0.070453 H\n0.592433 0.201179 0.916124 H\n0.215432 0.199817 0.413535 H\n0.854480 0.182689 0.835193 H\n0.148424 0.071061 0.730141 H\n0.974571 0.179848 0.333569 H\n0.518543 0.039173 0.641146 H\n0.775180 0.006560 0.930151 H\n0.786701 0.071080 0.233156 H\n0.779183 0.995490 0.567036 H\n0.445084 0.043128 0.141907 H\n0.222657 0.002399 0.435920 H\n0.227929 0.996457 0.069037 H\n0.728332 0.933042 0.911005 O\n0.335951 0.931164 0.408837 O\n0.957376 0.837163 0.577508 O\n0.214056 0.775932 0.810255 O\n0.210291 0.833859 0.076401 O\n0.535882 0.734481 0.629990 O\n0.006578 0.774529 0.310517 O\n0.719948 0.684828 0.861153 O\n0.729406 0.731640 0.130130 O\n0.594771 0.681983 0.360661 O\n0.419408 0.560820 0.780404 O\n0.270215 0.574935 0.521758 O\n0.019813 0.558933 0.282647 O\n0.843547 0.425510 0.977803 O\n0.154881 0.575113 0.022373 O\n0.981996 0.442387 0.717580 O\n0.729152 0.426282 0.479905 O\n0.572440 0.441778 0.215691 O\n0.410508 0.316440 0.641497 O\n0.267595 0.270863 0.870788 O\n0.275614 0.315428 0.141121 O\n0.994905 0.224842 0.690166 O\n0.466306 0.269304 0.371360 O\n0.793291 0.164556 0.924705 O\n0.781739 0.226174 0.189089 O\n0.049645 0.164154 0.423602 O\n0.658090 0.068951 0.585590 O\n0.297165 0.998101 0.746689 O\n0.271131 0.070123 0.089277 O\n0.706111 0.999468 0.249571 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Mg",
"Cu",
"P",
"H",
"O"
],
"chemical_system": "Cu-H-Mg-O-P",
"density": 2.7257475790110415,
"density_atomic": 0.11060853024528076,
"volume": 596.6990055255342,
"volume_molar": 5.444553640343613,
"formula_full": "Mg4 Cu4 P4 H24 O30",
"formula_reduced": "Mg2Cu2P2(H4O5)3",
"formula_anonymous": "A2B2C2D12E15",
"energy": -392.66494584,
"energy_per_atom": -5.949468876363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.05494584,
"band_gap": 0.2648000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9940541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.478000Z",
"spacegroup": 9
},
{
"id": "mp-1360824",
"created_at": "2022-09-04T14:42:06.246772Z",
"structure_string": "Mg4 Cu4 P4 H24 O30\n1.0\n2.522958 11.339148 0.000000\n-2.522958 11.339148 0.000000\n0.000000 1.878035 10.424526\nMg Cu P H O\n4 4 4 24 30\ndirect\n0.044605 0.714793 0.465008 Mg\n0.714793 0.044605 0.965008 Mg\n0.285207 0.955395 0.034992 Mg\n0.955395 0.285207 0.534992 Mg\n0.901809 0.604650 0.367416 Cu\n0.395350 0.098191 0.132584 Cu\n0.604650 0.901809 0.867416 Cu\n0.098191 0.395350 0.632584 Cu\n0.521471 0.170220 0.272041 P\n0.170220 0.521471 0.772041 P\n0.829780 0.478529 0.227959 P\n0.478529 0.829780 0.727959 P\n0.439396 0.520583 0.356652 H\n0.770885 0.151381 0.267199 H\n0.520583 0.439396 0.856652 H\n0.962925 0.854722 0.167045 H\n0.151381 0.770885 0.767199 H\n0.854722 0.962925 0.667045 H\n0.205404 0.592190 0.087843 H\n0.592190 0.205404 0.587843 H\n0.328798 0.126561 0.430672 H\n0.873439 0.671202 0.069328 H\n0.126561 0.328798 0.930672 H\n0.671202 0.873439 0.569328 H\n0.407810 0.794596 0.412157 H\n0.794596 0.407810 0.912157 H\n0.145278 0.037075 0.332955 H\n0.848689 0.220648 0.230814 H\n0.037075 0.145278 0.832955 H\n0.479417 0.560604 0.143348 H\n0.223025 0.782057 0.430576 H\n0.220648 0.848689 0.730814 H\n0.217943 0.776975 0.069424 H\n0.560604 0.479417 0.643348 H\n0.782057 0.223025 0.930576 H\n0.776975 0.217943 0.569424 H\n0.268360 0.663312 0.410723 O\n0.663312 0.268360 0.910723 O\n0.041962 0.792242 0.077286 O\n0.784270 0.989258 0.310266 O\n0.792242 0.041962 0.577286 O\n0.464208 0.267792 0.130026 O\n0.989258 0.784270 0.810266 O\n0.278564 0.404991 0.360614 O\n0.267792 0.464208 0.630026 O\n0.404991 0.278564 0.860614 O\n0.576471 0.982005 0.281998 O\n0.727175 0.845542 0.021414 O\n0.982005 0.576471 0.781998 O\n0.154458 0.272825 0.478586 O\n0.845542 0.727175 0.521414 O\n0.017995 0.423529 0.218002 O\n0.272825 0.154458 0.978586 O\n0.423529 0.017995 0.718002 O\n0.595009 0.721436 0.139386 O\n0.732208 0.535792 0.369974 O\n0.721436 0.595009 0.639386 O\n0.010742 0.215730 0.189734 O\n0.535792 0.732208 0.869974 O\n0.207758 0.958038 0.422714 O\n0.215730 0.010742 0.689734 O\n0.958038 0.207758 0.922714 O\n0.336688 0.731640 0.089277 O\n0.700408 0.296146 0.247144 O\n0.731640 0.336688 0.589277 O\n0.299592 0.703854 0.752856 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Mg",
"Cu",
"P",
"H",
"O"
],
"chemical_system": "Cu-H-Mg-O-P",
"density": 2.7268684799423286,
"density_atomic": 0.11065401545657286,
"volume": 596.4537276634329,
"volume_molar": 5.442315613357422,
"formula_full": "Mg4 Cu4 P4 H24 O30",
"formula_reduced": "Mg2Cu2P2(H4O5)3",
"formula_anonymous": "A2B2C2D12E15",
"energy": -391.65983594,
"energy_per_atom": -5.934239938484849,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.04983594,
"band_gap": 0.2294,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.284000Z",
"spacegroup": 1
},
{
"id": "mp-740757",
"created_at": "2022-09-04T14:40:27.423235Z",
"structure_string": "Mg4 Cu4 P4 H24 O30\n1.0\n11.180013 2.528713 -1.953616\n-11.180013 2.528713 1.953616\n-0.043803 0.000000 10.635420\nMg Cu P H O\n4 4 4 24 30\ndirect\n0.953775 0.712739 0.963785 Mg\n0.712739 0.953775 0.536215 Mg\n0.046225 0.287261 0.036215 Mg\n0.287261 0.046225 0.463785 Mg\n0.099192 0.606966 0.866732 Cu\n0.606966 0.099192 0.633268 Cu\n0.900809 0.393034 0.133268 Cu\n0.393034 0.900809 0.366732 Cu\n0.173639 0.481674 0.728718 P\n0.481674 0.173639 0.771282 P\n0.826361 0.518326 0.271282 P\n0.518326 0.826361 0.228718 P\n0.325567 0.867373 0.068772 H\n0.867373 0.325567 0.431228 H\n0.674433 0.132627 0.931228 H\n0.132627 0.674433 0.568772 H\n0.397287 0.195956 0.091433 H\n0.195956 0.397287 0.408567 H\n0.602713 0.804044 0.908567 H\n0.804044 0.602713 0.591433 H\n0.124099 0.949132 0.161781 H\n0.949132 0.124099 0.338219 H\n0.875901 0.050868 0.838219 H\n0.050868 0.875901 0.661781 H\n0.560545 0.519944 0.856152 H\n0.519944 0.560545 0.643848 H\n0.439455 0.480056 0.143848 H\n0.480056 0.439455 0.356152 H\n0.771687 0.774701 0.934532 H\n0.774701 0.771687 0.565468 H\n0.228313 0.225299 0.065468 H\n0.225299 0.228313 0.434532 H\n0.150187 0.223505 0.729585 H\n0.223505 0.150187 0.770415 H\n0.849813 0.776495 0.270415 H\n0.776495 0.849813 0.229585 H\n0.269381 0.536991 0.870529 O\n0.536991 0.269381 0.629471 O\n0.730619 0.463009 0.129471 O\n0.463009 0.730619 0.370529 O\n0.986788 0.428204 0.717274 O\n0.428204 0.986788 0.782726 O\n0.013212 0.571796 0.282726 O\n0.571796 0.013212 0.217274 O\n0.995289 0.221473 0.688675 O\n0.221473 0.995289 0.811325 O\n0.004711 0.778527 0.311325 O\n0.778527 0.004711 0.188675 O\n0.411580 0.728023 0.642340 O\n0.728023 0.411580 0.857660 O\n0.588420 0.271977 0.357660 O\n0.271977 0.588420 0.142340 O\n0.151156 0.725755 0.021363 O\n0.725755 0.151156 0.478637 O\n0.848844 0.274245 0.978637 O\n0.274245 0.848844 0.521363 O\n0.199759 0.036944 0.075024 O\n0.036944 0.199759 0.424976 O\n0.800241 0.963056 0.924976 O\n0.963056 0.800241 0.575024 O\n0.731260 0.661699 0.909761 O\n0.661699 0.731260 0.590239 O\n0.268740 0.338301 0.090239 O\n0.338301 0.268740 0.409761 O\n0.295617 0.295617 0.750000 O\n0.704383 0.704383 0.250000 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Mg",
"Cu",
"P",
"H",
"O"
],
"chemical_system": "Cu-H-Mg-O-P",
"density": 2.7066190165376787,
"density_atomic": 0.10983230936658468,
"volume": 600.91607269873,
"volume_molar": 5.4830320829365835,
"formula_full": "Mg4 Cu4 P4 H24 O30",
"formula_reduced": "Mg2Cu2P2(H4O5)3",
"formula_anonymous": "A2B2C2D12E15",
"energy": -392.63254205,
"energy_per_atom": -5.948977909848485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.02254205,
"band_gap": 0.2864,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9937149,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.234000Z",
"spacegroup": 15
},
{
"id": "mp-1233299",
"created_at": "2022-09-04T14:44:25.058480Z",
"structure_string": "Mg1 Cu1 P4 Ru2 O14\n1.0\n5.052634 -0.033742 0.158835\n-2.121708 -6.487634 0.209208\n0.027981 0.045008 -8.403191\nMg Cu P Ru O\n1 1 4 2 14\ndirect\n0.446310 0.208982 0.818809 Mg\n0.982333 0.004862 0.482242 Cu\n0.409238 0.755700 0.808556 P\n0.613610 0.250639 0.192049 P\n0.018495 0.657619 0.268265 P\n0.977451 0.348642 0.729511 P\n0.496355 0.505424 0.493723 Ru\n0.995427 0.999957 0.006263 Ru\n0.147995 0.833511 0.162304 O\n0.840595 0.178993 0.843500 O\n0.497453 0.758740 0.636017 O\n0.497926 0.247835 0.358904 O\n0.199014 0.521928 0.836596 O\n0.798407 0.482561 0.157008 O\n0.232922 0.906379 0.823733 O\n0.792143 0.106218 0.182766 O\n0.223824 0.559017 0.334763 O\n0.733140 0.416455 0.669877 O\n0.628994 0.773439 0.938547 O\n0.389682 0.222214 0.053537 O\n0.156925 0.267398 0.609598 O\n0.838428 0.724969 0.398120 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Mg",
"Cu",
"P",
"Ru",
"O"
],
"chemical_system": "Cu-Mg-O-P-Ru",
"density": 3.8374635500000793,
"density_atomic": 0.07970406335417357,
"volume": 276.0210593309482,
"volume_molar": 7.5556257818876436,
"formula_full": "Mg1 Cu1 P4 Ru2 O14",
"formula_reduced": "MgCuP4(RuO7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -161.69160488,
"energy_per_atom": -7.349618403636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.07360488,
"band_gap": 0.0049999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0626327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.729000Z",
"spacegroup": 1
},
{
"id": "mp-1233490",
"created_at": "2022-09-04T14:48:27.343669Z",
"structure_string": "Mg1 Cu1 P4 Ru2 O14\n1.0\n5.033169 -0.036946 0.097079\n-2.110567 -6.368897 0.238807\n0.130155 0.048540 -8.418904\nMg Cu P Ru O\n1 1 4 2 14\ndirect\n0.427740 0.093603 0.616349 Mg\n0.951179 0.043628 0.419919 Cu\n0.416925 0.768745 0.807558 P\n0.602914 0.231277 0.204490 P\n0.027298 0.646122 0.271881 P\n0.985420 0.344473 0.736592 P\n0.510405 0.513432 0.500611 Ru\n0.010962 0.995530 0.007989 Ru\n0.154706 0.812867 0.155417 O\n0.877142 0.175962 0.852428 O\n0.498624 0.794289 0.628260 O\n0.509529 0.226117 0.383409 O\n0.190237 0.543446 0.827879 O\n0.795401 0.463315 0.172638 O\n0.256380 0.933960 0.823696 O\n0.786270 0.082180 0.193386 O\n0.233641 0.547769 0.336562 O\n0.728989 0.388115 0.667168 O\n0.644991 0.771761 0.924775 O\n0.370658 0.209923 0.084005 O\n0.159985 0.275183 0.599378 O\n0.860605 0.730895 0.402798 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Mg",
"Cu",
"P",
"Ru",
"O"
],
"chemical_system": "Cu-Mg-O-P-Ru",
"density": 3.9151852092259123,
"density_atomic": 0.08131834111087752,
"volume": 270.5416723885576,
"volume_molar": 7.40563651168045,
"formula_full": "Mg1 Cu1 P4 Ru2 O14",
"formula_reduced": "MgCuP4(RuO7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -161.50136833,
"energy_per_atom": -7.340971287727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.88336833,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9995713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:11.795000Z",
"spacegroup": 1
},
{
"id": "mp-1233546",
"created_at": "2022-09-04T14:47:21.484989Z",
"structure_string": "Mg1 Cu1 P4 Ru2 O14\n1.0\n4.969456 0.001198 0.155276\n-2.134303 -6.506004 0.230931\n0.035706 0.070276 -8.414048\nMg Cu P Ru O\n1 1 4 2 14\ndirect\n0.417783 0.535758 0.065497 Mg\n0.017096 0.999698 0.513275 Cu\n0.383552 0.762278 0.797651 P\n0.603358 0.233507 0.202771 P\n0.035173 0.660997 0.271916 P\n0.957145 0.342232 0.729631 P\n0.500710 0.497249 0.500402 Ru\n0.995859 0.000307 0.996813 Ru\n0.145815 0.824696 0.153708 O\n0.845373 0.169193 0.839641 O\n0.480130 0.756642 0.628466 O\n0.514584 0.233080 0.374213 O\n0.194466 0.522511 0.843293 O\n0.783544 0.483520 0.169124 O\n0.202687 0.902708 0.815478 O\n0.789298 0.100200 0.176370 O\n0.270885 0.560903 0.298252 O\n0.736051 0.440643 0.683646 O\n0.610505 0.776000 0.934814 O\n0.370307 0.230489 0.073196 O\n0.128473 0.286099 0.590740 O\n0.892206 0.718328 0.419230 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Mg",
"Cu",
"P",
"Ru",
"O"
],
"chemical_system": "Cu-Mg-O-P-Ru",
"density": 3.894942240492874,
"density_atomic": 0.08089789493820324,
"volume": 271.94774371824496,
"volume_molar": 7.4441254183439876,
"formula_full": "Mg1 Cu1 P4 Ru2 O14",
"formula_reduced": "MgCuP4(RuO7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -161.94380574,
"energy_per_atom": -7.361082079090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.32580574,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0049564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.449000Z",
"spacegroup": 1
},
{
"id": "mp-1233726",
"created_at": "2022-09-04T14:40:34.031178Z",
"structure_string": "Mg1 Cu1 P4 Ru2 O14\n1.0\n5.048092 -0.097620 0.234106\n-2.029495 -6.511492 0.133674\n-0.091182 -0.020886 -8.700971\nMg Cu P Ru O\n1 1 4 2 14\ndirect\n0.462272 0.919336 0.062497 Mg\n0.000021 0.004060 0.500308 Cu\n0.391301 0.732777 0.797333 P\n0.608659 0.272560 0.199499 P\n0.006587 0.660156 0.283414 P\n0.987125 0.338728 0.719125 P\n0.498876 0.500862 0.501392 Ru\n0.990696 0.005918 0.996090 Ru\n0.131289 0.834592 0.175843 O\n0.857523 0.166257 0.823024 O\n0.469142 0.748502 0.630318 O\n0.526604 0.260274 0.366358 O\n0.214878 0.503497 0.828434 O\n0.783498 0.501549 0.168248 O\n0.230945 0.882897 0.844230 O\n0.786052 0.120479 0.175934 O\n0.219264 0.558225 0.340904 O\n0.785934 0.448666 0.654464 O\n0.633769 0.761007 0.923496 O\n0.375284 0.218199 0.073104 O\n0.160589 0.271886 0.592798 O\n0.838025 0.734017 0.405688 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Mg",
"Cu",
"P",
"Ru",
"O"
],
"chemical_system": "Cu-Mg-O-P-Ru",
"density": 3.6827567108005765,
"density_atomic": 0.07649080450435836,
"volume": 287.61627155779837,
"volume_molar": 7.873025782670211,
"formula_full": "Mg1 Cu1 P4 Ru2 O14",
"formula_reduced": "MgCuP4(RuO7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -161.13305044999998,
"energy_per_atom": -7.32422956590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.51505045,
"band_gap": 0.0338000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.996855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.963000Z",
"spacegroup": 1
},
{
"id": "mp-1233269",
"created_at": "2022-09-04T14:39:05.494613Z",
"structure_string": "Mg1 Cu1 P4 Ru2 O14\n1.0\n4.982862 -0.118641 0.274295\n-1.985673 -6.512673 0.312995\n-0.156315 0.235110 -8.566573\nMg Cu P Ru O\n1 1 4 2 14\ndirect\n0.903921 0.884155 0.648606 Mg\n0.025013 0.159412 0.383922 Cu\n0.381190 0.723795 0.835119 P\n0.600401 0.261655 0.188680 P\n0.993257 0.663178 0.292603 P\n0.004501 0.328702 0.724360 P\n0.499140 0.493357 0.508654 Ru\n0.990646 0.992110 0.011229 Ru\n0.108102 0.843899 0.199920 O\n0.879287 0.132945 0.803358 O\n0.499913 0.741313 0.671726 O\n0.500887 0.247214 0.355129 O\n0.231282 0.484815 0.848525 O\n0.758884 0.498126 0.173881 O\n0.149428 0.837241 0.830714 O\n0.823538 0.137673 0.181917 O\n0.207570 0.556531 0.347931 O\n0.801776 0.441950 0.667145 O\n0.599128 0.785413 0.972472 O\n0.376968 0.201715 0.052095 O\n0.178756 0.256328 0.596058 O\n0.833633 0.726623 0.432517 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Mg",
"Cu",
"P",
"Ru",
"O"
],
"chemical_system": "Cu-Mg-O-P-Ru",
"density": 3.793087881251875,
"density_atomic": 0.07878238134541792,
"volume": 279.250253981813,
"volume_molar": 7.644019712473766,
"formula_full": "Mg1 Cu1 P4 Ru2 O14",
"formula_reduced": "MgCuP4(RuO7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -162.08171932,
"energy_per_atom": -7.367350878181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.46371932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0003877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.115000Z",
"spacegroup": 1
},
{
"id": "mp-1200159",
"created_at": "2022-09-04T14:40:09.880250Z",
"structure_string": "Mg1 Fe4 H42 S6 O46\n1.0\n7.449925 0.000000 0.000000\n-1.678287 7.329595 0.000000\n-1.773015 -3.315270 18.285643\nMg Fe H S O\n1 4 42 6 46\ndirect\n0.000000 0.000000 0.000000 Mg\n0.461401 0.215666 0.685066 Fe\n0.538599 0.784334 0.314934 Fe\n0.183187 0.393336 0.330999 Fe\n0.816813 0.606664 0.669001 Fe\n0.532957 0.505737 0.377482 H\n0.467043 0.494263 0.622518 H\n0.851178 0.742043 0.249091 H\n0.148822 0.257957 0.750909 H\n0.731333 0.545185 0.261451 H\n0.268667 0.454815 0.738549 H\n0.846967 0.890965 0.412544 H\n0.153033 0.109035 0.587456 H\n0.690851 0.986139 0.445504 H\n0.309149 0.013861 0.554496 H\n0.978071 0.779810 0.102972 H\n0.021929 0.220190 0.897028 H\n0.928059 0.648840 0.027276 H\n0.071941 0.351160 0.972724 H\n0.812594 0.836199 0.574287 H\n0.187406 0.163801 0.425713 H\n0.745545 0.627751 0.524980 H\n0.254455 0.372249 0.475020 H\n0.681925 0.117400 0.018003 H\n0.318075 0.882600 0.981997 H\n0.628662 0.929665 0.957977 H\n0.371338 0.070335 0.042023 H\n0.617181 0.852013 0.719991 H\n0.382819 0.147987 0.280009 H\n0.827647 0.955264 0.749489 H\n0.172353 0.044736 0.250511 H\n0.910565 0.703348 0.889643 H\n0.089435 0.296652 0.110357 H\n0.036461 0.873009 0.861355 H\n0.963539 0.126991 0.138645 H\n0.555297 0.372608 0.072746 H\n0.444703 0.627392 0.927254 H\n0.606039 0.251500 0.129515 H\n0.393961 0.748500 0.870485 H\n0.705704 0.364526 0.459899 H\n0.294296 0.635474 0.540101 H\n0.839678 0.507252 0.422782 H\n0.160322 0.492748 0.577218 H\n0.335169 0.321278 0.926551 H\n0.664831 0.678722 0.073449 H\n0.495018 0.346448 0.876317 H\n0.504982 0.653552 0.123683 H\n0.765353 0.161753 0.259593 S\n0.234647 0.838247 0.740407 S\n0.789468 0.194046 0.579687 S\n0.210532 0.805954 0.420313 S\n0.822786 0.370450 0.806763 S\n0.177214 0.629550 0.193237 S\n0.919516 0.245673 0.322752 O\n0.080484 0.754327 0.677248 O\n0.692624 0.309038 0.231742 O\n0.307376 0.690962 0.768258 O\n0.389731 0.952555 0.707730 O\n0.610269 0.047445 0.292270 O\n0.169978 0.957731 0.796752 O\n0.830022 0.042269 0.203248 O\n0.897257 0.392970 0.605078 O\n0.102743 0.607030 0.394922 O\n0.679991 0.177027 0.507441 O\n0.320009 0.822973 0.492559 O\n0.665128 0.135027 0.634846 O\n0.334872 0.864973 0.365154 O\n0.920420 0.072564 0.575941 O\n0.079580 0.927436 0.424059 O\n0.851663 0.470724 0.882124 O\n0.148337 0.529276 0.117876 O\n0.113467 0.495652 0.243208 O\n0.886533 0.504348 0.756792 O\n0.925768 0.222709 0.798830 O\n0.074232 0.777291 0.201170 O\n0.616460 0.286481 0.784477 O\n0.383540 0.713519 0.215523 O\n0.444039 0.534698 0.340356 O\n0.555961 0.465302 0.659644 O\n0.250002 0.317544 0.725448 O\n0.749998 0.682456 0.274552 O\n0.289417 0.121708 0.588411 O\n0.710583 0.878292 0.411589 O\n0.909559 0.764652 0.053322 O\n0.090441 0.235348 0.946678 O\n0.243910 0.296438 0.424836 O\n0.756090 0.703562 0.575164 O\n0.266277 0.967480 0.015686 O\n0.733723 0.032520 0.984314 O\n0.255755 0.166029 0.272795 O\n0.744245 0.833971 0.727205 O\n0.956309 0.840114 0.898985 O\n0.043691 0.159886 0.101015 O\n0.565492 0.243632 0.077025 O\n0.434508 0.756368 0.922975 O\n0.722277 0.486656 0.443977 O\n0.277723 0.513344 0.556023 O\n0.452478 0.404268 0.919867 O\n0.547522 0.595732 0.080133 O\n",
"nsites": 99,
"nelements": 5,
"elements": [
"Mg",
"Fe",
"H",
"S",
"O"
],
"chemical_system": "Fe-H-Mg-O-S",
"density": 2.0262361397185464,
"density_atomic": 0.09915008234612933,
"volume": 998.4863114323456,
"volume_molar": 6.07376274179675,
"formula_full": "Mg1 Fe4 H42 S6 O46",
"formula_reduced": "MgFe4H42(S3O23)2",
"formula_anonymous": "AB4C6D42E46",
"energy": -579.6870949199999,
"energy_per_atom": -5.85542520121212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -539.06109492,
"band_gap": 2.2454,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9996019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.048000Z",
"spacegroup": 2
},
{
"id": "mp-1210726",
"created_at": "2022-09-04T14:48:03.379720Z",
"structure_string": "Mg3 Fe2 H4 Se6 O20\n1.0\n6.450384 -0.015070 1.261054\n1.839764 7.850404 0.596558\n0.001252 0.009907 9.057265\nMg Fe H Se O\n3 2 4 6 20\ndirect\n0.500000 0.000000 0.000000 Mg\n0.312860 0.675836 0.264999 Mg\n0.687140 0.324164 0.735001 Mg\n0.134698 0.396859 0.117840 Fe\n0.865302 0.603141 0.882160 Fe\n0.316044 0.467651 0.536403 H\n0.683956 0.532349 0.463597 H\n0.148221 0.642080 0.556637 H\n0.851780 0.357920 0.443363 H\n0.236351 0.077115 0.365589 Se\n0.763649 0.922885 0.634411 Se\n0.666693 0.291108 0.128476 Se\n0.333307 0.708892 0.871524 Se\n0.199917 0.217481 0.776596 Se\n0.800083 0.782519 0.223404 Se\n0.334308 0.796367 0.037575 O\n0.665692 0.203633 0.962425 O\n0.455836 0.056528 0.220597 O\n0.544164 0.943472 0.779403 O\n0.135415 0.907869 0.346539 O\n0.864585 0.092131 0.653461 O\n0.056871 0.248297 0.292454 O\n0.943129 0.751703 0.707546 O\n0.230604 0.203487 0.969072 O\n0.769396 0.796513 0.030928 O\n0.829988 0.439851 0.070471 O\n0.170012 0.560149 0.929529 O\n0.416102 0.432905 0.161394 O\n0.583898 0.567095 0.838606 O\n0.393834 0.315041 0.688160 O\n0.606166 0.684959 0.311840 O\n0.260355 0.573924 0.482654 O\n0.739645 0.426076 0.517346 O\n0.026109 0.618342 0.231065 O\n0.973891 0.381658 0.768935 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Mg",
"Fe",
"H",
"Se",
"O"
],
"chemical_system": "Fe-H-Mg-O-Se",
"density": 3.555039347268386,
"density_atomic": 0.07627491673828009,
"volume": 458.86644648980064,
"volume_molar": 7.895309516578821,
"formula_full": "Mg3 Fe2 H4 Se6 O20",
"formula_reduced": "Mg3Fe2H4(Se3O10)2",
"formula_anonymous": "A2B3C4D6E20",
"energy": -214.07401183000005,
"energy_per_atom": -6.116400338000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.82201183,
"band_gap": 2.1885000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0029871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.474000Z",
"spacegroup": 2
}
]
}