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=-is_gap_direct&page=5",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=3",
"results": [
{
"id": "mp-1194001",
"created_at": "2022-09-04T14:45:37.629629Z",
"structure_string": "Pr8 P2 Cl2 O16\n1.0\n5.886600 0.000000 0.000000\n0.000000 5.926993 0.000000\n0.000000 0.000000 13.175448\nPr P Cl O\n8 2 2 16\ndirect\n0.562502 0.982598 0.661703 Pr\n0.562502 0.982598 0.338297 Pr\n0.062502 0.017402 0.838297 Pr\n0.062502 0.017402 0.161703 Pr\n0.533324 0.486362 0.831992 Pr\n0.533324 0.486362 0.168008 Pr\n0.033324 0.513638 0.668008 Pr\n0.033324 0.513638 0.331992 Pr\n0.505857 0.459511 0.500000 P\n0.005857 0.540489 0.000000 P\n0.492970 0.056229 0.000000 Cl\n0.992970 0.943771 0.500000 Cl\n0.794039 0.242925 0.749724 O\n0.794039 0.242925 0.250276 O\n0.294039 0.757075 0.750276 O\n0.294039 0.757075 0.249724 O\n0.800096 0.757853 0.768558 O\n0.800096 0.757853 0.231442 O\n0.300096 0.242147 0.731442 O\n0.300096 0.242147 0.268558 O\n0.545043 0.198628 0.500000 O\n0.045043 0.801372 0.000000 O\n0.615623 0.567048 0.404901 O\n0.615623 0.567048 0.595099 O\n0.115623 0.432952 0.095099 O\n0.115623 0.432952 0.904901 O\n0.243362 0.499655 0.500000 O\n0.743362 0.500345 0.000000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Pr",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-O-P-Pr",
"density": 5.476638577814574,
"density_atomic": 0.060910715299581565,
"volume": 459.68923304028823,
"volume_molar": 9.88683309723235,
"formula_full": "Pr8 P2 Cl2 O16",
"formula_reduced": "Pr4PClO8",
"formula_anonymous": "ABC4D8",
"energy": -231.41998587,
"energy_per_atom": -8.264999495357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.19998587,
"band_gap": 4.4953,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0042627,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.539000Z",
"spacegroup": 31
},
{
"id": "mp-728733",
"created_at": "2022-09-04T14:45:36.212933Z",
"structure_string": "Co2 H36 C8 N16 Cl8 O8\n1.0\n11.411476 0.000000 0.000000\n0.000000 6.501369 0.000000\n0.000000 3.761606 11.332814\nCo H C N Cl O\n2 36 8 16 8 8\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.788610 0.217029 0.494476 H\n0.711390 0.217029 0.994476 H\n0.211390 0.782971 0.505524 H\n0.288610 0.782971 0.005524 H\n0.895384 0.363135 0.503203 H\n0.604616 0.363135 0.003203 H\n0.104616 0.636865 0.496797 H\n0.395384 0.636865 0.996797 H\n0.709593 0.205165 0.788498 H\n0.790407 0.205165 0.288498 H\n0.290407 0.794835 0.211502 H\n0.209593 0.794835 0.711502 H\n0.823900 0.182831 0.692529 H\n0.676100 0.182831 0.192529 H\n0.176100 0.817169 0.307471 H\n0.323900 0.817169 0.807471 H\n0.006718 0.168282 0.742113 H\n0.493282 0.168282 0.242113 H\n0.993282 0.831718 0.257887 H\n0.506718 0.831718 0.757887 H\n0.267940 0.263535 0.861628 H\n0.232060 0.263535 0.361628 H\n0.732060 0.736465 0.138372 H\n0.767940 0.736465 0.638372 H\n0.193175 0.224989 0.739242 H\n0.306825 0.224989 0.239242 H\n0.806825 0.775011 0.260758 H\n0.693175 0.775011 0.760758 H\n0.157333 0.315317 0.014443 H\n0.342667 0.315317 0.514443 H\n0.842667 0.684683 0.985557 H\n0.657333 0.684683 0.485557 H\n0.000332 0.294530 0.009072 H\n0.499668 0.294530 0.509072 H\n0.999668 0.705470 0.990928 H\n0.500332 0.705470 0.490928 H\n0.875229 0.227432 0.848825 C\n0.624771 0.227432 0.348825 C\n0.124771 0.772568 0.151175 C\n0.375229 0.772568 0.651175 C\n0.089211 0.251950 0.872085 C\n0.410789 0.251950 0.372085 C\n0.910789 0.748050 0.127915 C\n0.589211 0.748050 0.627915 C\n0.797355 0.201384 0.771109 N\n0.702645 0.201384 0.271109 N\n0.202645 0.798616 0.228891 N\n0.297355 0.798616 0.728891 N\n0.991626 0.215353 0.815340 N\n0.508374 0.215353 0.315340 N\n0.008374 0.784647 0.184660 N\n0.491626 0.784647 0.684660 N\n0.191866 0.238895 0.822298 N\n0.308134 0.238895 0.322298 N\n0.808134 0.761105 0.177702 N\n0.691866 0.761105 0.677702 N\n0.081468 0.296391 0.973097 N\n0.418532 0.296391 0.473097 N\n0.918532 0.703609 0.026903 N\n0.581468 0.703609 0.526903 N\n0.999333 0.796439 0.704676 Cl\n0.500667 0.796439 0.204676 Cl\n0.000667 0.203561 0.295324 Cl\n0.499333 0.203561 0.795324 Cl\n0.138049 0.270658 0.544930 Cl\n0.361951 0.270658 0.044930 Cl\n0.861951 0.729342 0.455070 Cl\n0.638049 0.729342 0.955070 Cl\n0.868037 0.211155 0.531922 O\n0.631963 0.211155 0.031922 O\n0.131963 0.788845 0.468078 O\n0.368037 0.788845 0.968078 O\n0.849657 0.258143 0.944955 O\n0.650343 0.258143 0.444955 O\n0.150343 0.741857 0.055045 O\n0.349657 0.741857 0.555045 O\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Co-H-N-O",
"density": 1.7497696814969392,
"density_atomic": 0.0927705656027807,
"volume": 840.7839220682948,
"volume_molar": 6.491434778769413,
"formula_full": "Co2 H36 C8 N16 Cl8 O8",
"formula_reduced": "CoH18C4N8(ClO)4",
"formula_anonymous": "AB4C4D4E8F18",
"energy": -459.78194364,
"energy_per_atom": -5.894640303076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -440.32194364,
"band_gap": 3.0187,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9998457,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.970000Z",
"spacegroup": 14
},
{
"id": "mp-772883",
"created_at": "2022-09-04T14:45:35.802567Z",
"structure_string": "Ba6 Sr11 I34\n1.0\n11.953844 0.000000 0.000000\n4.998158 14.644449 0.000000\n5.295159 0.643001 14.650699\nBa Sr I\n6 11 34\ndirect\n0.333851 0.339003 0.004446 Ba\n0.254270 0.669756 0.317755 Ba\n0.415866 0.037482 0.790155 Ba\n0.584134 0.962518 0.209845 Ba\n0.745730 0.330244 0.682245 Ba\n0.666149 0.660997 0.995554 Ba\n0.000000 0.000000 0.500000 Sr\n0.190367 0.999464 0.178901 Sr\n0.109985 0.745181 0.018562 Sr\n0.260045 0.270037 0.373322 Sr\n0.186649 0.490244 0.704543 Sr\n0.323174 0.753746 0.687354 Sr\n0.676826 0.246254 0.312646 Sr\n0.813351 0.509756 0.295457 Sr\n0.739955 0.729963 0.626678 Sr\n0.890015 0.254819 0.981438 Sr\n0.809633 0.000536 0.821099 Sr\n0.169175 0.119615 0.991774 I\n0.117783 0.405097 0.230639 I\n0.074544 0.172265 0.530546 I\n0.341515 0.146242 0.189286 I\n0.058040 0.839309 0.204501 I\n0.083243 0.381180 0.903145 I\n0.167226 0.393794 0.548298 I\n0.360808 0.617057 0.072141 I\n0.438884 0.399130 0.272318 I\n0.043989 0.871145 0.677954 I\n0.511417 0.103036 0.398336 I\n0.177993 0.629897 0.844133 I\n0.284660 0.893608 0.357422 I\n0.306660 0.629117 0.536171 I\n0.465516 0.875316 0.074918 I\n0.756354 0.118218 0.134009 I\n0.434195 0.353069 0.759850 I\n0.565805 0.646931 0.240150 I\n0.243646 0.881782 0.865991 I\n0.534484 0.124684 0.925082 I\n0.693340 0.370883 0.463829 I\n0.715340 0.106392 0.642578 I\n0.822007 0.370103 0.155867 I\n0.488583 0.896964 0.601665 I\n0.956011 0.128855 0.322046 I\n0.561116 0.600870 0.727682 I\n0.639192 0.382943 0.927859 I\n0.832774 0.606206 0.451702 I\n0.916757 0.618820 0.096855 I\n0.941960 0.160691 0.795499 I\n0.658485 0.853758 0.810714 I\n0.925456 0.827735 0.469454 I\n0.882217 0.594903 0.769361 I\n0.830825 0.880385 0.008226 I\n",
"nsites": 51,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 3.9511210757586035,
"density_atomic": 0.019885257100992475,
"volume": 2564.7141367588647,
"volume_molar": 30.284450079850533,
"formula_full": "Ba6 Sr11 I34",
"formula_reduced": "Ba6Sr11I34",
"formula_anonymous": "A6B11C34",
"energy": -179.5338684,
"energy_per_atom": -3.5202719294117646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.6478684,
"band_gap": 3.3618,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0944839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.966000Z",
"spacegroup": 2
},
{
"id": "mp-559452",
"created_at": "2022-09-04T14:45:35.682433Z",
"structure_string": "Na40 Li8 P16 O64\n1.0\n10.263710 0.000000 0.000000\n0.000000 10.276902 0.000000\n0.000000 0.000000 14.920998\nNa Li P O\n40 8 16 64\ndirect\n0.722412 0.503166 0.997759 Na\n0.722412 0.503166 0.502241 Na\n0.243030 0.757578 0.395118 Na\n0.222412 0.996834 0.497759 Na\n0.777588 0.003166 0.997759 Na\n0.725071 0.753686 0.136760 Na\n0.984260 0.509623 0.112740 Na\n0.984260 0.509623 0.387260 Na\n0.277588 0.496834 0.002241 Na\n0.274929 0.246314 0.863240 Na\n0.066236 0.267713 0.250000 Na\n0.515740 0.009623 0.387260 Na\n0.016788 0.786189 0.250000 Na\n0.566236 0.232287 0.750000 Na\n0.274929 0.246314 0.636760 Na\n0.933764 0.732287 0.750000 Na\n0.225071 0.746314 0.863240 Na\n0.774929 0.253686 0.363240 Na\n0.484260 0.990377 0.887260 Na\n0.015740 0.490377 0.612740 Na\n0.483212 0.286189 0.250000 Na\n0.433764 0.767713 0.250000 Na\n0.756970 0.242422 0.604882 Na\n0.756970 0.242422 0.895118 Na\n0.516788 0.713811 0.750000 Na\n0.256970 0.257578 0.395118 Na\n0.774929 0.253686 0.136760 Na\n0.983212 0.213811 0.750000 Na\n0.222412 0.996834 0.002241 Na\n0.777588 0.003166 0.502241 Na\n0.515740 0.009623 0.112740 Na\n0.743030 0.742422 0.604882 Na\n0.743030 0.742422 0.895118 Na\n0.256970 0.257578 0.104882 Na\n0.015740 0.490377 0.887260 Na\n0.277588 0.496834 0.497759 Na\n0.225071 0.746314 0.636760 Na\n0.725071 0.753686 0.363240 Na\n0.484260 0.990377 0.612740 Na\n0.243030 0.757578 0.104882 Na\n0.995734 0.010005 0.360155 Li\n0.995734 0.010005 0.139845 Li\n0.504266 0.510005 0.360155 Li\n0.495734 0.489995 0.860155 Li\n0.504266 0.510005 0.139845 Li\n0.495734 0.489995 0.639845 Li\n0.004266 0.989995 0.860155 Li\n0.004266 0.989995 0.639845 Li\n0.747746 0.979592 0.750000 P\n0.247746 0.520408 0.250000 P\n0.505268 0.251187 0.500755 P\n0.494732 0.748813 0.499245 P\n0.494732 0.748813 0.000755 P\n0.274962 0.997177 0.750000 P\n0.752254 0.479592 0.750000 P\n0.505268 0.251187 0.999245 P\n0.005268 0.248813 0.000755 P\n0.994732 0.751187 0.500755 P\n0.725038 0.002823 0.250000 P\n0.994732 0.751187 0.999245 P\n0.225038 0.497177 0.750000 P\n0.005268 0.248813 0.499245 P\n0.252254 0.020408 0.250000 P\n0.774962 0.502823 0.250000 P\n0.869608 0.680402 0.468332 O\n0.394430 0.147682 0.511009 O\n0.124496 0.611782 0.750000 O\n0.605570 0.852318 0.011009 O\n0.534564 0.318201 0.907442 O\n0.041114 0.856065 0.431684 O\n0.190499 0.007044 0.837071 O\n0.541114 0.643935 0.568316 O\n0.894430 0.352318 0.011009 O\n0.784044 0.330325 0.750000 O\n0.188351 0.454801 0.333901 O\n0.958886 0.143935 0.568316 O\n0.399717 0.502527 0.250000 O\n0.351429 0.865665 0.750000 O\n0.875504 0.388218 0.250000 O\n0.394430 0.147682 0.988991 O\n0.648571 0.134335 0.250000 O\n0.190499 0.007044 0.662929 O\n0.309501 0.507044 0.662929 O\n0.369608 0.819598 0.968332 O\n0.605570 0.852318 0.488991 O\n0.965436 0.818201 0.907442 O\n0.105570 0.647682 0.988991 O\n0.458886 0.356065 0.068316 O\n0.311649 0.954801 0.333901 O\n0.630392 0.180402 0.468332 O\n0.690499 0.492956 0.337071 O\n0.541114 0.643935 0.931684 O\n0.130392 0.319598 0.531668 O\n0.690499 0.492956 0.162929 O\n0.811649 0.545199 0.666099 O\n0.688351 0.045199 0.833901 O\n0.465436 0.681799 0.092558 O\n0.600283 0.497473 0.750000 O\n0.965436 0.818201 0.592558 O\n0.458886 0.356065 0.431684 O\n0.309501 0.507044 0.837071 O\n0.465436 0.681799 0.407442 O\n0.284044 0.169675 0.250000 O\n0.369608 0.819598 0.531668 O\n0.869608 0.680402 0.031668 O\n0.105570 0.647682 0.511009 O\n0.958886 0.143935 0.931684 O\n0.851429 0.634335 0.250000 O\n0.534564 0.318201 0.592558 O\n0.630392 0.180402 0.031668 O\n0.100283 0.002527 0.250000 O\n0.375504 0.111782 0.750000 O\n0.715956 0.830325 0.750000 O\n0.188351 0.454801 0.166099 O\n0.148571 0.365665 0.750000 O\n0.811649 0.545199 0.833901 O\n0.809501 0.992956 0.162929 O\n0.688351 0.045199 0.666099 O\n0.624496 0.888218 0.250000 O\n0.034564 0.181799 0.092558 O\n0.894430 0.352318 0.488991 O\n0.034564 0.181799 0.407442 O\n0.809501 0.992956 0.337071 O\n0.130392 0.319598 0.968332 O\n0.215956 0.669675 0.250000 O\n0.311649 0.954801 0.166099 O\n0.899717 0.997473 0.750000 O\n0.041114 0.856065 0.068316 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Na",
"Li",
"P",
"O"
],
"chemical_system": "Li-Na-O-P",
"density": 2.632061902840293,
"density_atomic": 0.08132901449304326,
"volume": 1573.854064233729,
"volume_molar": 7.404664617588749,
"formula_full": "Na40 Li8 P16 O64",
"formula_reduced": "Na5Li(PO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -800.33622424,
"energy_per_atom": -6.252626751875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -756.36822424,
"band_gap": 4.876,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.082000Z",
"spacegroup": 62
},
{
"id": "mp-757301",
"created_at": "2022-09-04T14:45:36.574512Z",
"structure_string": "Li4 Sn4 P12 O36\n1.0\n7.942404 0.000000 0.000000\n0.000000 9.351697 0.000000\n0.000000 0.000000 12.961891\nLi Sn P O\n4 4 12 36\ndirect\n0.750000 0.487803 0.441195 Li\n0.750000 0.987803 0.058805 Li\n0.250000 0.512197 0.558805 Li\n0.250000 0.012197 0.941195 Li\n0.750000 0.527481 0.717222 Sn\n0.750000 0.027481 0.782778 Sn\n0.250000 0.972519 0.217222 Sn\n0.250000 0.472519 0.282778 Sn\n0.937276 0.738633 0.348034 P\n0.937276 0.238633 0.151966 P\n0.750000 0.295438 0.971608 P\n0.750000 0.795438 0.528392 P\n0.562724 0.238633 0.151966 P\n0.562724 0.738633 0.348034 P\n0.437276 0.261367 0.651966 P\n0.437276 0.761367 0.848034 P\n0.250000 0.704562 0.028392 P\n0.250000 0.204562 0.471608 P\n0.062724 0.261367 0.651966 P\n0.062724 0.761367 0.848034 P\n0.023989 0.665702 0.759231 O\n0.023989 0.165702 0.740769 O\n0.948439 0.883775 0.878134 O\n0.948439 0.383775 0.621866 O\n0.906429 0.333288 0.047840 O\n0.906429 0.833288 0.452160 O\n0.750000 0.662409 0.333216 O\n0.750000 0.890793 0.619205 O\n0.750000 0.390793 0.880795 O\n0.750000 0.133712 0.953935 O\n0.750000 0.162409 0.166784 O\n0.750000 0.633712 0.546065 O\n0.593571 0.333288 0.047840 O\n0.593571 0.833288 0.452160 O\n0.551561 0.883775 0.878134 O\n0.551561 0.383775 0.621866 O\n0.476011 0.665702 0.759231 O\n0.476011 0.165702 0.740769 O\n0.523989 0.834298 0.259231 O\n0.523989 0.334298 0.240769 O\n0.448439 0.616225 0.378134 O\n0.448439 0.116225 0.121866 O\n0.406429 0.166712 0.547840 O\n0.406429 0.666712 0.952160 O\n0.250000 0.866288 0.046065 O\n0.250000 0.609207 0.119205 O\n0.250000 0.366288 0.453935 O\n0.250000 0.109207 0.380795 O\n0.250000 0.337591 0.666784 O\n0.250000 0.837591 0.833216 O\n0.093571 0.166712 0.547840 O\n0.093571 0.666712 0.952160 O\n0.051561 0.616225 0.378134 O\n0.051561 0.116225 0.121866 O\n0.976011 0.334298 0.240769 O\n0.976011 0.834298 0.259231 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 2.5014190852207863,
"density_atomic": 0.05816707974433739,
"volume": 962.7438792894128,
"volume_molar": 10.35317706590945,
"formula_full": "Li4 Sn4 P12 O36",
"formula_reduced": "LiSn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -404.03638294,
"energy_per_atom": -7.214935409642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.30438294,
"band_gap": 3.6314,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.865000Z",
"spacegroup": 62
},
{
"id": "mp-675339",
"created_at": "2022-09-04T14:45:36.341032Z",
"structure_string": "La18 Ni12 O41\n1.0\n13.391958 0.383722 14.190341\n5.974877 7.582112 3.347391\n-0.592961 -0.084551 10.061306\nLa Ni O\n18 12 41\ndirect\n0.019965 0.300708 0.969932 La\n0.728401 0.408676 0.563641 La\n0.316784 0.338099 0.871884 La\n0.491785 0.902635 0.917566 La\n0.801099 0.228331 0.178539 La\n0.450390 0.759315 0.573908 La\n0.390181 0.669430 0.024441 La\n0.209560 0.259642 0.414076 La\n0.807082 0.121028 0.824892 La\n0.716068 0.930616 0.178086 La\n0.844445 0.661691 0.511271 La\n0.124248 0.187464 0.223553 La\n0.681448 0.659112 0.052527 La\n0.456995 0.437797 0.434206 La\n0.107068 0.846297 0.081305 La\n0.588330 0.104470 0.943395 La\n0.150991 0.692124 0.482275 La\n0.027833 0.663003 0.980361 La\n0.923046 0.357061 0.755848 Ni\n0.899132 0.902853 0.474210 Ni\n0.245005 0.309924 0.689827 Ni\n0.463556 0.131778 0.395914 Ni\n0.524662 0.595699 0.125334 Ni\n0.262443 0.874264 0.431667 Ni\n0.648705 0.076479 0.531068 Ni\n0.512881 0.382646 0.726219 Ni\n0.945312 0.668115 0.775335 Ni\n0.765445 0.637254 0.306955 Ni\n0.051580 0.983932 0.741722 Ni\n0.519650 0.954683 0.579348 Ni\n0.145389 0.034393 0.038064 O\n0.749198 0.997397 0.570198 O\n0.397854 0.182204 0.286442 O\n0.308827 0.943786 0.195313 O\n0.991767 0.730594 0.253378 O\n0.235236 0.272877 0.146607 O\n0.989222 0.765015 0.547121 O\n0.225952 0.686317 0.182744 O\n0.667591 0.802107 0.829632 O\n0.139781 0.471824 0.637143 O\n0.108892 0.970431 0.508346 O\n0.605029 0.451517 0.530867 O\n0.139267 0.346512 0.969606 O\n0.553050 0.207980 0.201870 O\n0.373599 0.619790 0.296932 O\n0.247438 0.499469 0.709946 O\n0.016281 0.921437 0.956620 O\n0.512048 0.773585 0.721222 O\n0.614793 0.570912 0.874439 O\n0.265657 0.886094 0.617919 O\n0.673540 0.156581 0.313434 O\n0.279319 0.918433 0.930395 O\n0.378373 0.529737 0.736131 O\n0.549706 0.581976 0.286900 O\n0.955233 0.367287 0.532345 O\n0.480964 0.216927 0.842048 O\n0.444626 0.009207 0.208631 O\n0.924444 0.176708 0.205377 O\n0.641145 0.744899 0.305313 O\n0.572087 0.358445 0.833816 O\n0.388896 0.064600 0.603468 O\n0.901549 0.618185 0.027175 O\n0.856898 0.111326 0.555649 O\n0.834154 0.273251 0.877406 O\n0.884458 0.475598 0.327022 O\n0.668623 0.862631 0.500800 O\n0.860255 0.399570 0.001336 O\n0.996761 0.450279 0.677534 O\n0.761649 0.870001 0.909383 O\n0.206671 0.079641 0.634455 O\n0.930687 0.852350 0.857667 O\n",
"nsites": 71,
"nelements": 3,
"elements": [
"La",
"Ni",
"O"
],
"chemical_system": "La-Ni-O",
"density": 6.058036151508573,
"density_atomic": 0.06709449776002695,
"volume": 1058.2089794299027,
"volume_molar": 8.975610461440588,
"formula_full": "La18 Ni12 O41",
"formula_reduced": "La18Ni12O41",
"formula_anonymous": "A12B18C41",
"energy": -527.97463799,
"energy_per_atom": -7.436262506901409,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.41763799,
"band_gap": 0.2766000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 22.0001539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.016000Z",
"spacegroup": 1
},
{
"id": "mp-1233855",
"created_at": "2022-09-04T14:45:37.687840Z",
"structure_string": "Mg1 Mn2 P2 H4 O10\n1.0\n5.095027 -0.244351 -1.466736\n-0.971808 5.279515 -1.298119\n-0.110458 0.122833 7.820840\nMg Mn P H O\n1 2 2 4 10\ndirect\n0.091057 0.351563 0.879884 Mg\n0.984465 0.448435 0.459230 Mn\n0.512848 0.014504 0.004800 Mn\n0.413529 0.581444 0.243832 P\n0.605829 0.463155 0.771758 P\n0.865724 0.908793 0.286126 H\n0.063087 0.094365 0.211446 H\n0.048135 0.935476 0.650338 H\n0.907141 0.865661 0.803193 H\n0.313418 0.699430 0.076877 O\n0.279265 0.650661 0.389541 O\n0.715830 0.332604 0.928371 O\n0.768554 0.387742 0.640552 O\n0.726331 0.666746 0.331439 O\n0.319738 0.285009 0.141889 O\n0.294926 0.373934 0.689303 O\n0.682495 0.758838 0.847376 O\n0.079861 0.966100 0.783455 O\n0.902767 0.078040 0.253445 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Mg",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-Mn-O-P",
"density": 2.8667680921970504,
"density_atomic": 0.09107692766369525,
"volume": 208.61485435870395,
"volume_molar": 6.612147460921131,
"formula_full": "Mg1 Mn2 P2 H4 O10",
"formula_reduced": "MgMn2P2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -135.99793281,
"energy_per_atom": -7.157785937368422,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.79193281,
"band_gap": 3.2076,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9991915,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.484000Z",
"spacegroup": 1
},
{
"id": "mp-556514",
"created_at": "2022-09-04T14:45:36.409249Z",
"structure_string": "Ni20 Sn4 B8 O40\n1.0\n6.176304 0.000000 0.000000\n0.000000 9.394447 0.000000\n0.000000 0.000000 12.401235\nNi Sn B O\n20 4 8 40\ndirect\n0.250000 0.759474 0.614194 Ni\n0.750000 0.990649 0.000549 Ni\n0.750000 0.740526 0.114194 Ni\n0.504611 0.503515 0.281942 Ni\n0.750000 0.490649 0.499451 Ni\n0.004611 0.496485 0.718058 Ni\n0.995389 0.003515 0.218058 Ni\n0.004611 0.996485 0.781942 Ni\n0.250000 0.259474 0.885806 Ni\n0.495389 0.496485 0.718058 Ni\n0.250000 0.009351 0.999451 Ni\n0.495389 0.996485 0.781942 Ni\n0.995389 0.503515 0.281942 Ni\n0.500000 0.000000 0.500000 Ni\n0.504611 0.003515 0.218058 Ni\n0.750000 0.240526 0.385806 Ni\n0.250000 0.509351 0.500549 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.250000 0.740985 0.116349 Sn\n0.250000 0.240985 0.383651 Sn\n0.750000 0.259015 0.883651 Sn\n0.750000 0.759015 0.616349 Sn\n0.750000 0.773084 0.357446 B\n0.250000 0.778234 0.363700 B\n0.250000 0.226916 0.642554 B\n0.250000 0.278234 0.136300 B\n0.250000 0.726916 0.857446 B\n0.750000 0.721766 0.863700 B\n0.750000 0.221766 0.636300 B\n0.750000 0.273084 0.142554 B\n0.490600 0.390130 0.421469 O\n0.999808 0.604967 0.142702 O\n0.750000 0.125335 0.141187 O\n0.009400 0.890130 0.078531 O\n0.250000 0.131265 0.141259 O\n0.250000 0.650235 0.955602 O\n0.999808 0.104967 0.357298 O\n0.509400 0.109870 0.921469 O\n0.750000 0.349765 0.044398 O\n0.750000 0.849502 0.262349 O\n0.750000 0.144813 0.734065 O\n0.990600 0.609870 0.578531 O\n0.250000 0.355187 0.234065 O\n0.250000 0.874665 0.858813 O\n0.499808 0.895033 0.642702 O\n0.250000 0.374665 0.641187 O\n0.250000 0.855187 0.265935 O\n0.750000 0.146753 0.540714 O\n0.750000 0.644813 0.765935 O\n0.000192 0.895033 0.642702 O\n0.750000 0.849765 0.455602 O\n0.500192 0.104967 0.357298 O\n0.490600 0.890130 0.078531 O\n0.500192 0.604967 0.142702 O\n0.000192 0.395033 0.857298 O\n0.250000 0.650498 0.762349 O\n0.499808 0.395033 0.857298 O\n0.990600 0.109870 0.921469 O\n0.250000 0.150498 0.737651 O\n0.750000 0.646753 0.959286 O\n0.009400 0.390130 0.421469 O\n0.509400 0.609870 0.578531 O\n0.750000 0.368735 0.641259 O\n0.250000 0.150235 0.544398 O\n0.250000 0.631265 0.358741 O\n0.750000 0.868735 0.858741 O\n0.250000 0.853247 0.459286 O\n0.750000 0.349502 0.237651 O\n0.250000 0.353247 0.040714 O\n0.750000 0.625335 0.358813 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ni",
"Sn",
"B",
"O"
],
"chemical_system": "B-Ni-O-Sn",
"density": 5.4812465882359716,
"density_atomic": 0.10006165332171495,
"volume": 719.5563695965322,
"volume_molar": 6.018430197867919,
"formula_full": "Ni20 Sn4 B8 O40",
"formula_reduced": "Ni5Sn(BO5)2",
"formula_anonymous": "AB2C5D10",
"energy": -516.8881003700001,
"energy_per_atom": -7.179001394027779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.58810037,
"band_gap": 2.5999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0014917,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.866000Z",
"spacegroup": 62
},
{
"id": "mp-1245082",
"created_at": "2022-09-04T14:45:36.517396Z",
"structure_string": "Zn50 S50\n1.0\n13.359083 0.089887 -0.229538\n0.092171 13.974025 -1.188842\n-0.203894 -1.128437 12.999354\nZn S\n50 50\ndirect\n0.424873 0.707680 0.850905 Zn\n0.199783 0.082155 0.740201 Zn\n0.508225 0.447251 0.884043 Zn\n0.279962 0.198165 0.535978 Zn\n0.070076 0.975469 0.117025 Zn\n0.805134 0.490191 0.530760 Zn\n0.081634 0.199725 0.835308 Zn\n0.576028 0.807938 0.834462 Zn\n0.925850 0.401803 0.889484 Zn\n0.249820 0.285222 0.825749 Zn\n0.656949 0.143784 0.078146 Zn\n0.900158 0.863338 0.090495 Zn\n0.345422 0.706646 0.545524 Zn\n0.196261 0.930998 0.457738 Zn\n0.936815 0.772947 0.582310 Zn\n0.721597 0.164023 0.841977 Zn\n0.481285 0.290650 0.502384 Zn\n0.861340 0.110454 0.270070 Zn\n0.532934 0.879206 0.056920 Zn\n0.084549 0.314146 0.711101 Zn\n0.370232 0.875807 0.647901 Zn\n0.502203 0.873933 0.362494 Zn\n0.919927 0.223479 0.698567 Zn\n0.730530 0.906945 0.681701 Zn\n0.390627 0.093165 0.325183 Zn\n0.412423 0.906088 0.908074 Zn\n0.135342 0.888364 0.961713 Zn\n0.534450 0.615317 0.716784 Zn\n0.545365 0.091896 0.557232 Zn\n0.806588 0.932247 0.957889 Zn\n0.600765 0.495128 0.146173 Zn\n0.010847 0.618785 0.822104 Zn\n0.496529 0.107875 0.789490 Zn\n0.919978 0.169183 0.059917 Zn\n0.299788 0.957588 0.235349 Zn\n0.023493 0.031951 0.823507 Zn\n0.815251 0.376199 0.287786 Zn\n0.741887 0.429178 0.702077 Zn\n0.234802 0.486755 0.601086 Zn\n0.730855 0.554905 0.954189 Zn\n0.131210 0.627886 0.516969 Zn\n0.760422 0.313190 0.531924 Zn\n0.224802 0.497861 0.976704 Zn\n0.744210 0.768763 0.470637 Zn\n0.094425 0.363797 0.122591 Zn\n0.565343 0.615446 0.364415 Zn\n0.118208 0.492633 0.261155 Zn\n0.414456 0.667735 0.144718 Zn\n0.131370 0.755375 0.316343 Zn\n0.254158 0.758145 0.722064 Zn\n0.527122 0.690984 0.571283 S\n0.017429 0.123093 0.191733 S\n0.432614 0.834021 0.183828 S\n0.973223 0.602420 0.134860 S\n0.238406 0.644010 0.094150 S\n0.347686 0.249124 0.391613 S\n0.782567 0.230382 0.174593 S\n0.485738 0.619805 0.979036 S\n0.461914 0.541981 0.232863 S\n0.963354 0.774899 0.768477 S\n0.642602 0.056762 0.697321 S\n0.816185 0.158332 0.553072 S\n0.617416 0.340885 0.414079 S\n0.280527 0.792248 0.910035 S\n0.153797 0.616952 0.698075 S\n0.835057 0.901621 0.548002 S\n0.138732 0.905752 0.276412 S\n0.940236 0.416421 0.418763 S\n0.547530 0.834678 0.639731 S\n0.771622 0.964998 0.232745 S\n0.794222 0.302449 0.804410 S\n0.740358 0.827033 0.820574 S\n0.863308 0.070990 0.903090 S\n0.854695 0.506232 0.108622 S\n0.645975 0.422545 0.988932 S\n0.172239 0.076430 0.563854 S\n0.546061 0.037071 0.388030 S\n0.006695 0.546033 0.390178 S\n0.562625 0.457034 0.717903 S\n0.634516 0.491294 0.457568 S\n0.576652 0.189600 0.941588 S\n0.843709 0.537638 0.823990 S\n0.631563 0.757604 0.339289 S\n0.290225 0.557568 0.467469 S\n0.088198 0.783087 0.490136 S\n0.006030 0.283209 0.984636 S\n0.760763 0.523090 0.239531 S\n0.175579 0.338150 0.578992 S\n0.899406 0.201242 0.434324 S\n0.958336 0.700857 0.035635 S\n0.223713 0.622136 0.249681 S\n0.357097 0.009600 0.787941 S\n0.352984 0.849551 0.459156 S\n0.680539 0.982357 0.102718 S\n0.814835 0.654455 0.559766 S\n0.439350 0.209804 0.644887 S\n0.084192 0.471043 0.865081 S\n0.082172 0.871145 0.778705 S\n0.352630 0.390480 0.930450 S\n0.621111 0.692113 0.990843 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.360750690787165,
"density_atomic": 0.04152679427576929,
"volume": 2408.0837864807104,
"volume_molar": 14.501819524060622,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -328.78809677,
"energy_per_atom": -3.2878809676999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.63809677,
"band_gap": 0.8844000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.471000Z",
"spacegroup": 1
},
{
"id": "mp-990091",
"created_at": "2022-09-04T14:45:36.543314Z",
"structure_string": "Ag8 W4 S16\n1.0\n7.384332 0.000000 0.000000\n0.000000 7.852056 0.000000\n0.000000 0.000000 12.058650\nAg W S\n8 4 16\ndirect\n0.093179 0.750000 0.045687 Ag\n0.906821 0.250000 0.954313 Ag\n0.593179 0.750000 0.454313 Ag\n0.406821 0.250000 0.545687 Ag\n0.364076 0.750000 0.870962 Ag\n0.635924 0.250000 0.129038 Ag\n0.864076 0.750000 0.629038 Ag\n0.135924 0.250000 0.370962 Ag\n0.184841 0.750000 0.454973 W\n0.815159 0.250000 0.545027 W\n0.684841 0.750000 0.045027 W\n0.315159 0.250000 0.954973 W\n0.662236 0.474469 0.610267 S\n0.337764 0.974469 0.389733 S\n0.162236 0.025531 0.889733 S\n0.837764 0.525531 0.110267 S\n0.337764 0.525531 0.389733 S\n0.662236 0.025531 0.610267 S\n0.837764 0.974469 0.110267 S\n0.162236 0.474469 0.889733 S\n0.914055 0.750000 0.378857 S\n0.085945 0.250000 0.621143 S\n0.414055 0.750000 0.121143 S\n0.585945 0.250000 0.878857 S\n0.302838 0.250000 0.139664 S\n0.697162 0.750000 0.860336 S\n0.802838 0.250000 0.360336 S\n0.197162 0.750000 0.639664 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ag",
"W",
"S"
],
"chemical_system": "Ag-S-W",
"density": 5.014355634701696,
"density_atomic": 0.04004651597410821,
"volume": 699.1869159879776,
"volume_molar": 15.037864377249628,
"formula_full": "Ag8 W4 S16",
"formula_reduced": "Ag2WS4",
"formula_anonymous": "AB2C4",
"energy": -154.65296115,
"energy_per_atom": -5.523320041071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.60496115,
"band_gap": 0.8692999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.634000Z",
"spacegroup": 62
},
{
"id": "mp-1210518",
"created_at": "2022-09-04T14:45:35.743081Z",
"structure_string": "Na6 Mg4 Mo6 O24\n1.0\n6.807831 6.192772 0.000000\n-6.807831 6.192772 0.000000\n0.000000 2.803896 6.622615\nNa Mg Mo O\n6 4 6 24\ndirect\n0.235689 0.764311 0.250000 Na\n0.764311 0.235689 0.750000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.528878 0.471122 0.250000 Na\n0.471122 0.528878 0.750000 Na\n0.555173 0.870282 0.374107 Mg\n0.444827 0.129718 0.625893 Mg\n0.129718 0.444827 0.125893 Mg\n0.870282 0.555173 0.874107 Mg\n0.781590 0.218410 0.250000 Mo\n0.218410 0.781590 0.750000 Mo\n0.378733 0.159731 0.126116 Mo\n0.621267 0.840269 0.873884 Mo\n0.840269 0.621267 0.373884 Mo\n0.159731 0.378733 0.626116 Mo\n0.456301 0.097609 0.337739 O\n0.543699 0.902391 0.662261 O\n0.902391 0.543699 0.162261 O\n0.097609 0.456301 0.837739 O\n0.506263 0.849894 0.112382 O\n0.493737 0.150106 0.887618 O\n0.150106 0.493737 0.387618 O\n0.849894 0.506263 0.612382 O\n0.204114 0.036500 0.189672 O\n0.795886 0.963500 0.810328 O\n0.963500 0.795886 0.310328 O\n0.036500 0.204114 0.689672 O\n0.757496 0.020932 0.226552 O\n0.242504 0.979068 0.773448 O\n0.979068 0.242504 0.273448 O\n0.020932 0.757496 0.726552 O\n0.658078 0.262914 0.474843 O\n0.341922 0.737086 0.525157 O\n0.737086 0.341922 0.025157 O\n0.262914 0.658078 0.974843 O\n0.646831 0.661059 0.404857 O\n0.353169 0.338941 0.595143 O\n0.338941 0.353169 0.095143 O\n0.661059 0.646831 0.904857 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-Na-O",
"density": 3.5529182342429353,
"density_atomic": 0.07163192630762448,
"volume": 558.4102237907067,
"volume_molar": 8.407062423726842,
"formula_full": "Na6 Mg4 Mo6 O24",
"formula_reduced": "Na3Mg2(MoO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -288.98485614,
"energy_per_atom": -7.2246214035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.28485614,
"band_gap": 1.1715999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0011966,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.257000Z",
"spacegroup": 15
},
{
"id": "mp-731921",
"created_at": "2022-09-04T14:45:36.995692Z",
"structure_string": "Li4 Be4 N4 F16\n1.0\n5.965798 0.000000 0.000000\n0.000000 8.868487 0.000000\n0.000000 0.000000 9.490082\nLi Be N F\n4 4 4 16\ndirect\n0.089849 0.841723 0.094504 Li\n0.589849 0.158277 0.905496 Li\n0.589849 0.658277 0.594504 Li\n0.089849 0.341723 0.405496 Li\n0.936981 0.688410 0.383656 Be\n0.436981 0.311590 0.616344 Be\n0.436981 0.811590 0.883656 Be\n0.936981 0.188410 0.116344 Be\n0.539967 0.060283 0.332310 N\n0.039967 0.939717 0.667690 N\n0.039967 0.439717 0.832310 N\n0.539967 0.560283 0.167690 N\n0.000164 0.536270 0.433450 F\n0.500164 0.463730 0.566550 F\n0.500164 0.963730 0.933450 F\n0.000164 0.036270 0.066550 F\n0.644256 0.685125 0.120105 F\n0.144256 0.314875 0.879895 F\n0.144256 0.814875 0.620105 F\n0.644256 0.185125 0.379895 F\n0.734744 0.756454 0.448108 F\n0.234744 0.243546 0.551892 F\n0.234744 0.743546 0.948108 F\n0.734744 0.256454 0.051892 F\n0.068038 0.763465 0.272204 F\n0.568038 0.236535 0.727796 F\n0.568038 0.736535 0.772204 F\n0.068038 0.263465 0.227796 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Be",
"N",
"F"
],
"chemical_system": "Be-F-Li-N",
"density": 1.4016395130370911,
"density_atomic": 0.05576606342996194,
"volume": 502.0974814757354,
"volume_molar": 10.79893467388704,
"formula_full": "Li4 Be4 N4 F16",
"formula_reduced": "LiBeNF4",
"formula_anonymous": "ABCD4",
"energy": -144.59831435,
"energy_per_atom": -5.164225512500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.20631435,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.002051,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.013000Z",
"spacegroup": 33
}
]
}