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=97",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=95",
"results": [
{
"id": "mp-729033",
"created_at": "2022-09-04T14:39:35.003985Z",
"structure_string": "Mn4 Cu4 H40 Se8 Cl8 O40\n1.0\n7.214702 0.000000 0.000000\n0.000000 9.242635 0.000000\n0.000000 0.000000 18.734812\nMn Cu H Se Cl O\n4 4 40 8 8 40\ndirect\n0.933433 0.645806 0.250000 Mn\n0.566567 0.145806 0.250000 Mn\n0.066567 0.354194 0.750000 Mn\n0.433433 0.854194 0.750000 Mn\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.611574 0.562778 0.440188 H\n0.888426 0.062778 0.059812 H\n0.388426 0.437222 0.940188 H\n0.111574 0.937222 0.559812 H\n0.388426 0.437222 0.559812 H\n0.111574 0.937222 0.940188 H\n0.611574 0.562778 0.059812 H\n0.888426 0.062778 0.440188 H\n0.732412 0.824769 0.342920 H\n0.767588 0.324769 0.157080 H\n0.267588 0.175231 0.842920 H\n0.232412 0.675231 0.657080 H\n0.267588 0.175231 0.657080 H\n0.232412 0.675231 0.842920 H\n0.732412 0.824769 0.157080 H\n0.767588 0.324769 0.342920 H\n0.903692 0.770017 0.385981 H\n0.596308 0.270017 0.114019 H\n0.096308 0.229983 0.885981 H\n0.403692 0.729983 0.614019 H\n0.096308 0.229983 0.614019 H\n0.403692 0.729983 0.885981 H\n0.903692 0.770017 0.114019 H\n0.596308 0.270017 0.385981 H\n0.522659 0.652759 0.250000 H\n0.977341 0.152759 0.250000 H\n0.477341 0.347241 0.750000 H\n0.022659 0.847241 0.750000 H\n0.585735 0.491265 0.250000 H\n0.914265 0.991265 0.250000 H\n0.414265 0.508735 0.750000 H\n0.085735 0.008735 0.750000 H\n0.262217 0.814960 0.290908 H\n0.237783 0.314960 0.209092 H\n0.737783 0.185040 0.790908 H\n0.762217 0.685040 0.709092 H\n0.737783 0.185040 0.709092 H\n0.762217 0.685040 0.790908 H\n0.262217 0.814960 0.209092 H\n0.237783 0.314960 0.290908 H\n0.337046 0.691455 0.452853 Se\n0.162954 0.191455 0.047147 Se\n0.662954 0.308545 0.952853 Se\n0.837046 0.808545 0.547147 Se\n0.662954 0.308545 0.547147 Se\n0.837046 0.808545 0.952853 Se\n0.337046 0.691455 0.047147 Se\n0.162954 0.191455 0.452853 Se\n0.035350 0.463339 0.346467 Cl\n0.464650 0.963339 0.153533 Cl\n0.964650 0.536661 0.846467 Cl\n0.535350 0.036661 0.653533 Cl\n0.964650 0.536661 0.653533 Cl\n0.535350 0.036661 0.846467 Cl\n0.035350 0.463339 0.153533 Cl\n0.464650 0.963339 0.346467 Cl\n0.443583 0.790089 0.520326 O\n0.056417 0.290089 0.979674 O\n0.556417 0.209911 0.020326 O\n0.943583 0.709911 0.479674 O\n0.556417 0.209911 0.479674 O\n0.943583 0.709911 0.020326 O\n0.443583 0.790089 0.979674 O\n0.056417 0.290089 0.520326 O\n0.266728 0.540704 0.500845 O\n0.233272 0.040704 0.999155 O\n0.733272 0.459296 0.000845 O\n0.766728 0.959296 0.499155 O\n0.733272 0.459296 0.499155 O\n0.766728 0.959296 0.000845 O\n0.266728 0.540704 0.999155 O\n0.233272 0.040704 0.500845 O\n0.530724 0.619907 0.406583 O\n0.969276 0.119907 0.093417 O\n0.469276 0.380093 0.906583 O\n0.030724 0.880093 0.593417 O\n0.469276 0.380093 0.593417 O\n0.030724 0.880093 0.906583 O\n0.530724 0.619907 0.093417 O\n0.969276 0.119907 0.406583 O\n0.863710 0.798571 0.337165 O\n0.636290 0.298571 0.162835 O\n0.136290 0.201429 0.837165 O\n0.363710 0.701429 0.662835 O\n0.136290 0.201429 0.662835 O\n0.363710 0.701429 0.837165 O\n0.863710 0.798571 0.162835 O\n0.636290 0.298571 0.337165 O\n0.632409 0.589619 0.250000 O\n0.867591 0.089619 0.250000 O\n0.367591 0.410381 0.750000 O\n0.132409 0.910381 0.750000 O\n0.220577 0.755481 0.250000 O\n0.279423 0.255481 0.250000 O\n0.779423 0.244519 0.750000 O\n0.720577 0.744519 0.750000 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
"Mn",
"Cu",
"H",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-H-Mn-O-Se",
"density": 2.750794057593741,
"density_atomic": 0.0832472315731847,
"volume": 1249.2907936352337,
"volume_molar": 7.234043278311048,
"formula_full": "Mn4 Cu4 H40 Se8 Cl8 O40",
"formula_reduced": "MnCuH10Se2(ClO5)2",
"formula_anonymous": "ABC2D2E10F10",
"energy": -560.99708649,
"energy_per_atom": -5.3942027547115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.93308649,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9983768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.545000Z",
"spacegroup": 62
},
{
"id": "mp-616160",
"created_at": "2022-09-04T14:43:02.076561Z",
"structure_string": "Mn4 C24 S8 N4 O20 F24\n1.0\n10.313176 0.000000 0.000000\n0.000000 10.492743 0.000000\n0.000000 0.000000 12.135866\nMn C S N O F\n4 24 8 4 20 24\ndirect\n0.750000 0.941684 0.147059 Mn\n0.250000 0.058316 0.852941 Mn\n0.750000 0.558316 0.647059 Mn\n0.250000 0.441684 0.352941 Mn\n0.881148 0.054578 0.195230 C\n0.381148 0.945422 0.804771 C\n0.377997 0.164381 0.911794 C\n0.750000 0.646499 0.777487 C\n0.250000 0.146499 0.722513 C\n0.250000 0.353501 0.222513 C\n0.750000 0.853501 0.277487 C\n0.122003 0.335619 0.411794 C\n0.118852 0.945422 0.804771 C\n0.122003 0.164381 0.911794 C\n0.750000 0.203550 0.987203 C\n0.881148 0.445422 0.695229 C\n0.618852 0.445422 0.695229 C\n0.622003 0.835619 0.088206 C\n0.877997 0.835619 0.088206 C\n0.618852 0.054578 0.195230 C\n0.250000 0.703550 0.512797 C\n0.750000 0.296450 0.487203 C\n0.377997 0.335619 0.411794 C\n0.622003 0.664381 0.588206 C\n0.118852 0.554578 0.304770 C\n0.877997 0.664381 0.588206 C\n0.381148 0.554578 0.304770 C\n0.250000 0.796450 0.012797 C\n0.250000 0.580431 0.901351 S\n0.250000 0.919569 0.401351 S\n0.250000 0.541997 0.531867 S\n0.750000 0.041997 0.968133 S\n0.250000 0.958003 0.031867 S\n0.750000 0.419569 0.098649 S\n0.750000 0.458003 0.468133 S\n0.750000 0.080431 0.598649 S\n0.750000 0.261123 0.080831 N\n0.750000 0.238877 0.580831 N\n0.250000 0.761123 0.419169 N\n0.250000 0.738877 0.919169 N\n0.750000 0.703475 0.859136 O\n0.543262 0.729357 0.550951 O\n0.250000 0.296525 0.140864 O\n0.964217 0.119687 0.224473 O\n0.043262 0.270643 0.449049 O\n0.456738 0.229357 0.949049 O\n0.956738 0.770643 0.050951 O\n0.543262 0.770643 0.050951 O\n0.750000 0.796525 0.359136 O\n0.535783 0.380313 0.724473 O\n0.964217 0.380313 0.724473 O\n0.250000 0.203475 0.640864 O\n0.043262 0.229357 0.949049 O\n0.464217 0.619687 0.275527 O\n0.035783 0.880313 0.775527 O\n0.464217 0.880313 0.775527 O\n0.456738 0.270643 0.449049 O\n0.535783 0.119687 0.224473 O\n0.956738 0.729357 0.550951 O\n0.035783 0.619687 0.275527 O\n0.361964 0.550805 0.992635 F\n0.360773 0.594704 0.807601 F\n0.250000 0.427380 0.874536 F\n0.638036 0.449195 0.007365 F\n0.861964 0.449195 0.007365 F\n0.139227 0.905296 0.307601 F\n0.250000 0.733438 0.111417 F\n0.138036 0.550805 0.992635 F\n0.250000 0.072620 0.374536 F\n0.138036 0.949195 0.492635 F\n0.750000 0.927380 0.625464 F\n0.860773 0.405296 0.192399 F\n0.639227 0.094704 0.692399 F\n0.360773 0.905296 0.307601 F\n0.750000 0.233439 0.388583 F\n0.860773 0.094704 0.692399 F\n0.750000 0.572620 0.125464 F\n0.638036 0.050805 0.507365 F\n0.639227 0.405296 0.192399 F\n0.361964 0.949195 0.492635 F\n0.861964 0.050805 0.507365 F\n0.139227 0.594704 0.807601 F\n0.750000 0.266562 0.888583 F\n0.250000 0.766562 0.611417 F\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Mn",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-Mn-N-O-S",
"density": 2.0186790096118865,
"density_atomic": 0.06396273837932732,
"volume": 1313.2645994898287,
"volume_molar": 9.415076515777109,
"formula_full": "Mn4 C24 S8 N4 O20 F24",
"formula_reduced": "MnC6S2NO5F6",
"formula_anonymous": "ABC2D5E6F6",
"energy": -560.8350634,
"energy_per_atom": -6.676607897619047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -527.8910634,
"band_gap": 3.0452,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.324000Z",
"spacegroup": 62
},
{
"id": "mp-1201658",
"created_at": "2022-09-04T14:47:29.324621Z",
"structure_string": "Mn2 Al4 P4 H20 O26 F4\n1.0\n6.096541 0.000000 0.000000\n-0.484922 9.908606 0.000000\n-1.682936 -1.355723 9.764682\nMn Al P H O F\n2 4 4 20 26 4\ndirect\n0.347634 0.411363 0.591651 Mn\n0.652366 0.588637 0.408349 Mn\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.185188 0.716206 0.798945 Al\n0.814812 0.283794 0.201055 Al\n0.710521 0.731511 0.896714 P\n0.289479 0.268489 0.103286 P\n0.913988 0.439343 0.670163 P\n0.086012 0.560657 0.329837 P\n0.501086 0.149139 0.809548 H\n0.498914 0.850861 0.190452 H\n0.700449 0.052357 0.799462 H\n0.299551 0.947643 0.200538 H\n0.112887 0.908156 0.661322 H\n0.887113 0.091844 0.338678 H\n0.095543 0.769452 0.549107 H\n0.904457 0.230548 0.450893 H\n0.519305 0.202627 0.435457 H\n0.480695 0.797373 0.564543 H\n0.283107 0.229877 0.362874 H\n0.716893 0.770123 0.637126 H\n0.365443 0.352310 0.863465 H\n0.634557 0.647690 0.136535 H\n0.607571 0.366659 0.820651 H\n0.392429 0.633341 0.179349 H\n0.070828 0.088853 0.842887 H\n0.929172 0.911147 0.157113 H\n0.988655 0.155245 0.710308 H\n0.011345 0.844755 0.289692 H\n0.483727 0.689050 0.802936 O\n0.516273 0.310950 0.197064 O\n0.882489 0.744792 0.800597 O\n0.117511 0.255208 0.199403 O\n0.702556 0.869281 0.987794 O\n0.297444 0.130719 0.012206 O\n0.777106 0.626699 0.996282 O\n0.222894 0.373301 0.003718 O\n0.877458 0.424316 0.816690 O\n0.122542 0.575684 0.183310 O\n0.000711 0.308237 0.601571 O\n0.999289 0.691763 0.398429 O\n0.693407 0.475872 0.585860 O\n0.306593 0.524128 0.414140 O\n0.108049 0.552016 0.676622 O\n0.891951 0.447984 0.323378 O\n0.549890 0.057286 0.825520 O\n0.450110 0.942714 0.174480 O\n0.172897 0.818149 0.642402 O\n0.827103 0.181851 0.357598 O\n0.370837 0.221753 0.454480 O\n0.629163 0.778247 0.545520 O\n0.451385 0.326653 0.788082 O\n0.548615 0.673347 0.211918 O\n0.972133 0.071288 0.752267 O\n0.027867 0.928712 0.247733 O\n0.262948 0.880940 0.909630 F\n0.737052 0.119060 0.090370 F\n0.192145 0.623869 0.948472 F\n0.807855 0.376131 0.051528 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Mn",
"Al",
"P",
"H",
"O",
"F"
],
"chemical_system": "Al-F-H-Mn-O-P",
"density": 2.403634519955479,
"density_atomic": 0.10171783018467213,
"volume": 589.8670851616475,
"volume_molar": 5.9204376942239145,
"formula_full": "Mn2 Al4 P4 H20 O26 F4",
"formula_reduced": "MnAl2P2H10O13F2",
"formula_anonymous": "AB2C2D2E10F13",
"energy": -389.88232926,
"energy_per_atom": -6.498038821,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.83632926,
"band_gap": 4.582199999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.8978943,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.944000Z",
"spacegroup": 2
},
{
"id": "mp-1222576",
"created_at": "2022-09-04T14:45:25.120835Z",
"structure_string": "Mn3 Al4 Fe1 P4 H16 O28\n1.0\n5.338819 3.869620 0.000000\n-5.338819 3.869620 0.000000\n0.000000 0.058750 13.051754\nMn Al Fe P H O\n3 4 1 4 16 28\ndirect\n0.359382 0.640618 0.000000 Mn\n0.874810 0.125190 0.000000 Mn\n0.624127 0.375873 0.500000 Mn\n0.012189 0.035809 0.259008 Al\n0.533689 0.506857 0.242121 Al\n0.964191 0.987811 0.740992 Al\n0.493143 0.466311 0.757879 Al\n0.137550 0.862450 0.500000 Fe\n0.137304 0.374535 0.582757 P\n0.869537 0.639546 0.918243 P\n0.360454 0.130463 0.081757 P\n0.625465 0.862696 0.417243 P\n0.147533 0.754950 0.677294 H\n0.264464 0.664048 0.816136 H\n0.740395 0.162011 0.176197 H\n0.684726 0.249127 0.325338 H\n0.837989 0.259605 0.823803 H\n0.750873 0.315274 0.674662 H\n0.245050 0.852467 0.322706 H\n0.335952 0.735536 0.183864 H\n0.212112 0.292479 0.398010 H\n0.900186 0.589301 0.172126 H\n0.283077 0.214570 0.896101 H\n0.567315 0.854592 0.691616 H\n0.785430 0.716923 0.103899 H\n0.145408 0.432685 0.308384 H\n0.707521 0.787888 0.601990 H\n0.410699 0.099814 0.827874 H\n0.128453 0.888119 0.653352 O\n0.394032 0.639306 0.841261 O\n0.875253 0.136366 0.159610 O\n0.647045 0.378946 0.339970 O\n0.863634 0.124747 0.840390 O\n0.621054 0.352955 0.660030 O\n0.111881 0.871547 0.346648 O\n0.360694 0.605968 0.158739 O\n0.009012 0.799034 0.839042 O\n0.304375 0.511997 0.658807 O\n0.797289 0.030124 0.353006 O\n0.532504 0.301898 0.142693 O\n0.969876 0.202711 0.646994 O\n0.698102 0.467496 0.857307 O\n0.200966 0.990988 0.160958 O\n0.488003 0.695625 0.341193 O\n0.488502 0.977170 0.474249 O\n0.470239 0.994691 0.020526 O\n0.005309 0.529761 0.979474 O\n0.022830 0.511498 0.525751 O\n0.191515 0.306182 0.316634 O\n0.805978 0.677818 0.180766 O\n0.322182 0.194022 0.819234 O\n0.693818 0.808485 0.683366 O\n0.252095 0.265855 0.504383 O\n0.761135 0.760493 0.993513 O\n0.239507 0.238865 0.006487 O\n0.734145 0.747905 0.495617 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Mn",
"Al",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Al-Fe-H-Mn-O-P",
"density": 2.822357957602803,
"density_atomic": 0.10384261959064478,
"volume": 539.27761280249,
"volume_molar": 5.799295880381024,
"formula_full": "Mn3 Al4 Fe1 P4 H16 O28",
"formula_reduced": "Mn3Al4FeP4(H4O7)4",
"formula_anonymous": "AB3C4D4E16F28",
"energy": -384.26600072,
"energy_per_atom": -6.86189287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -357.77000072,
"band_gap": 3.619,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.9982553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.980000Z",
"spacegroup": 5
},
{
"id": "mp-1234197",
"created_at": "2022-09-04T14:42:03.693510Z",
"structure_string": "Mg1 Zn3 Cu2 H14 S2 O18\n1.0\n5.436524 0.206594 -0.394246\n0.230548 6.457981 -0.824996\n-0.762835 -0.519283 11.995739\nMg Zn Cu H S O\n1 3 2 14 2 18\ndirect\n0.482108 0.748308 0.689821 Mg\n0.005782 0.003691 0.013468 Zn\n0.650538 0.835760 0.446661 Zn\n0.566100 0.344961 0.468058 Zn\n0.108077 0.017413 0.505200 Cu\n0.064721 0.526183 0.504012 Cu\n0.762090 0.346888 0.057734 H\n0.167474 0.615163 0.957249 H\n0.598391 0.236587 0.942254 H\n0.350339 0.719718 0.069338 H\n0.723470 0.618870 0.864981 H\n0.192405 0.331786 0.138945 H\n0.484204 0.749488 0.910830 H\n0.423788 0.191998 0.091352 H\n0.942643 0.230481 0.357272 H\n0.992635 0.826790 0.632253 H\n0.370699 0.060115 0.323021 H\n0.723434 0.055932 0.647378 H\n0.412686 0.578031 0.316849 H\n0.743624 0.398513 0.666654 H\n0.127118 0.253471 0.819008 S\n0.793405 0.716662 0.194977 S\n0.016494 0.244810 0.698538 O\n0.881240 0.783646 0.319148 O\n0.398255 0.273023 0.830443 O\n0.523480 0.678662 0.181775 O\n0.005521 0.435403 0.890757 O\n0.934332 0.520695 0.151769 O\n0.076384 0.052981 0.857127 O\n0.831696 0.887618 0.132614 O\n0.422656 0.076579 0.404926 O\n0.678228 0.912972 0.616819 O\n0.444720 0.591220 0.399811 O\n0.597802 0.466922 0.626653 O\n0.936286 0.264031 0.439116 O\n0.148933 0.785275 0.596895 O\n0.256867 0.746315 0.993737 O\n0.690012 0.212804 0.018288 O\n0.610109 0.743878 0.856458 O\n0.266013 0.187189 0.124060 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Mg",
"Zn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-S-Zn",
"density": 2.8461080355043125,
"density_atomic": 0.09604011223744377,
"volume": 416.49264112797385,
"volume_molar": 6.27044327594206,
"formula_full": "Mg1 Zn3 Cu2 H14 S2 O18",
"formula_reduced": "MgZn3Cu2H14(SO9)2",
"formula_anonymous": "AB2C2D3E14F18",
"energy": -217.34135921,
"energy_per_atom": -5.43353398025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.97535921,
"band_gap": 1.3723,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.760000Z",
"spacegroup": 1
},
{
"id": "mp-1235006",
"created_at": "2022-09-04T14:41:03.150489Z",
"structure_string": "Mg1 Zn3 Cu2 H14 S2 O18\n1.0\n6.037627 0.002124 0.044774\n-0.028865 6.502920 -0.579353\n0.118118 -0.149478 10.604084\nMg Zn Cu H S O\n1 3 2 14 2 18\ndirect\n0.805946 0.702963 0.551390 Mg\n0.007783 0.993572 0.003495 Zn\n0.336733 0.817285 0.495233 Zn\n0.537297 0.272828 0.467765 Zn\n0.984825 0.148381 0.537922 Cu\n0.093468 0.386396 0.380580 Cu\n0.779770 0.335215 0.067335 H\n0.238643 0.653642 0.946694 H\n0.655301 0.241181 0.942791 H\n0.362499 0.752673 0.070087 H\n0.868367 0.645373 0.875511 H\n0.165641 0.338161 0.130164 H\n0.647677 0.769961 0.920657 H\n0.379675 0.208404 0.081032 H\n0.847203 0.101692 0.309914 H\n0.104491 0.905161 0.693211 H\n0.338740 0.037817 0.298248 H\n0.561213 0.971386 0.683443 H\n0.423486 0.568552 0.314634 H\n0.616201 0.423597 0.685194 H\n0.225626 0.295346 0.799078 S\n0.797615 0.699607 0.219655 S\n0.201493 0.298183 0.659740 O\n0.825013 0.707899 0.360049 O\n0.465090 0.318108 0.829567 O\n0.558382 0.671261 0.189650 O\n0.096847 0.465058 0.870548 O\n0.927772 0.527160 0.153429 O\n0.137622 0.091335 0.834395 O\n0.881915 0.900369 0.179835 O\n0.356882 0.049309 0.389695 O\n0.593226 0.927290 0.594620 O\n0.360799 0.537843 0.398300 O\n0.677727 0.448887 0.601948 O\n0.838123 0.216788 0.378099 O\n0.073898 0.848207 0.605498 O\n0.296492 0.786876 0.990296 O\n0.722915 0.204109 0.022111 O\n0.800525 0.784080 0.889305 O\n0.228506 0.198047 0.116380 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Mg",
"Zn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-S-Zn",
"density": 2.850964498131299,
"density_atomic": 0.0962039904915207,
"volume": 415.78316861529305,
"volume_molar": 6.2597619176002715,
"formula_full": "Mg1 Zn3 Cu2 H14 S2 O18",
"formula_reduced": "MgZn3Cu2H14(SO9)2",
"formula_anonymous": "AB2C2D3E14F18",
"energy": -217.35577117000005,
"energy_per_atom": -5.433894279250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.98977117000004,
"band_gap": 1.1353,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.811000Z",
"spacegroup": 1
},
{
"id": "mp-1234553",
"created_at": "2022-09-04T14:45:14.503601Z",
"structure_string": "Mg1 Zn3 Cu2 H14 S2 O18\n1.0\n5.537653 0.228213 0.356158\n0.198347 6.766381 -0.530462\n0.693032 -0.079452 10.707014\nMg Zn Cu H S O\n1 3 2 14 2 18\ndirect\n0.874973 0.752127 0.682357 Mg\n0.024367 0.027084 0.012853 Zn\n0.457496 0.733936 0.526743 Zn\n0.404821 0.232120 0.460899 Zn\n0.981559 0.018877 0.488471 Cu\n0.981558 0.390069 0.414089 Cu\n0.760165 0.358594 0.057089 H\n0.249647 0.665772 0.940991 H\n0.662742 0.253389 0.934234 H\n0.351538 0.752650 0.068669 H\n0.849199 0.655846 0.903687 H\n0.141306 0.345778 0.135238 H\n0.597033 0.790200 0.913062 H\n0.395251 0.215396 0.092334 H\n0.776925 0.120787 0.301258 H\n0.235984 0.904812 0.726435 H\n0.342904 0.902914 0.332899 H\n0.651197 0.087607 0.667668 H\n0.351774 0.531448 0.336371 H\n0.644044 0.458005 0.641938 H\n0.272710 0.299058 0.790354 S\n0.751267 0.713539 0.205118 S\n0.246076 0.298220 0.654011 O\n0.790245 0.700974 0.337654 O\n0.538990 0.294064 0.802466 O\n0.483489 0.706473 0.195050 O\n0.138588 0.474337 0.864986 O\n0.890227 0.548545 0.119357 O\n0.169419 0.114983 0.838355 O\n0.833021 0.908780 0.163661 O\n0.317699 0.952077 0.423026 O\n0.704609 0.971750 0.606987 O\n0.286783 0.509082 0.423189 O\n0.718490 0.550963 0.586598 O\n0.735186 0.227011 0.370030 O\n0.217347 0.778545 0.678432 O\n0.303806 0.788839 0.985161 O\n0.708410 0.229080 0.019756 O\n0.773424 0.777102 0.875523 O\n0.219069 0.209165 0.122996 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Mg",
"Zn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-S-Zn",
"density": 2.9730253733860708,
"density_atomic": 0.10032285738379301,
"volume": 398.71272652230033,
"volume_molar": 6.002760404801695,
"formula_full": "Mg1 Zn3 Cu2 H14 S2 O18",
"formula_reduced": "MgZn3Cu2H14(SO9)2",
"formula_anonymous": "AB2C2D3E14F18",
"energy": -217.3546779,
"energy_per_atom": -5.4338669475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.9886779,
"band_gap": 1.3081999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.314000Z",
"spacegroup": 1
},
{
"id": "mp-1233400",
"created_at": "2022-09-04T14:39:36.755887Z",
"structure_string": "Mg1 V1 Cr2 Fe3 P6 O24\n1.0\n8.707731 -0.053465 0.118316\n4.370426 -7.481865 0.038186\n4.240707 -2.545118 -7.111422\nMg V Cr Fe P O\n1 1 2 3 6 24\ndirect\n0.241310 0.257624 0.247708 Mg\n0.608496 0.127011 0.132556 V\n0.019434 0.999275 0.987373 Cr\n0.486533 0.505111 0.503716 Cr\n0.049064 0.644176 0.655231 Fe\n0.442095 0.854868 0.853454 Fe\n0.886051 0.365159 0.377265 Fe\n0.264845 0.254101 0.539256 P\n0.256021 0.948203 0.249565 P\n0.255789 0.551215 0.943040 P\n0.746443 0.456490 0.044895 P\n0.745068 0.040211 0.754178 P\n0.733508 0.748034 0.469894 P\n0.081505 0.112868 0.308762 O\n0.084767 0.504935 0.102253 O\n0.089426 0.312228 0.490719 O\n0.255128 0.101384 0.732702 O\n0.431040 0.198907 0.370641 O\n0.279922 0.423927 0.545896 O\n0.237948 0.928972 0.090921 O\n0.280698 0.753503 0.412445 O\n0.573572 0.596114 0.981840 O\n0.277390 0.555751 0.749752 O\n0.793352 0.247918 0.062402 O\n0.579484 0.975270 0.849695 O\n0.422727 0.006432 0.192324 O\n0.237573 0.749014 0.918519 O\n0.696319 0.456908 0.245793 O\n0.427725 0.378290 0.002242 O\n0.690505 0.243078 0.604099 O\n0.791111 0.057007 0.899472 O\n0.689671 0.594092 0.467116 O\n0.563131 0.841968 0.605468 O\n0.772197 0.892772 0.266892 O\n0.913263 0.661237 0.521418 O\n0.922080 0.505959 0.905332 O\n0.924806 0.899989 0.665164 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"V",
"Cr",
"Fe",
"P",
"O"
],
"chemical_system": "Cr-Fe-Mg-O-P-V",
"density": 3.2737714334925525,
"density_atomic": 0.07958298809025052,
"volume": 464.92348286847954,
"volume_molar": 7.567120693144412,
"formula_full": "Mg1 V1 Cr2 Fe3 P6 O24",
"formula_reduced": "MgVCr2Fe3(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -296.79652251,
"energy_per_atom": -8.021527635405405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.84252251,
"band_gap": 0.8607,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.729000Z",
"spacegroup": 1
},
{
"id": "mp-1233627",
"created_at": "2022-09-04T14:47:41.025412Z",
"structure_string": "Mg1 V1 Cr2 Fe3 P6 O24\n1.0\n8.690525 0.005673 0.245581\n4.311993 -7.545324 -0.034694\n4.109974 -2.675889 -7.284084\nMg V Cr Fe P O\n1 1 2 3 6 24\ndirect\n0.636434 0.125787 0.103996 Mg\n0.269437 0.239782 0.251370 V\n0.029555 0.994318 0.985197 Cr\n0.493077 0.501787 0.512062 Cr\n0.064641 0.643698 0.648023 Fe\n0.465199 0.843782 0.839353 Fe\n0.894580 0.366864 0.372057 Fe\n0.272538 0.249826 0.544145 P\n0.263129 0.944353 0.244404 P\n0.253124 0.551595 0.954094 P\n0.781131 0.445572 0.024646 P\n0.769366 0.032909 0.741501 P\n0.751195 0.745392 0.460410 P\n0.097218 0.117348 0.298456 O\n0.093940 0.492503 0.122953 O\n0.100529 0.303692 0.481060 O\n0.268045 0.083814 0.725744 O\n0.432886 0.203283 0.378991 O\n0.278162 0.414806 0.561507 O\n0.244528 0.935605 0.083807 O\n0.280928 0.756979 0.409834 O\n0.598319 0.592156 0.979160 O\n0.257998 0.566082 0.771352 O\n0.815785 0.246536 0.037458 O\n0.597073 0.981833 0.822369 O\n0.429325 0.005807 0.187747 O\n0.244054 0.741428 0.936834 O\n0.757600 0.432760 0.217857 O\n0.423954 0.376072 0.015504 O\n0.724458 0.238633 0.587177 O\n0.812609 0.043032 0.889492 O\n0.718936 0.585781 0.447994 O\n0.581096 0.813019 0.605059 O\n0.774885 0.897546 0.271286 O\n0.929107 0.654813 0.517641 O\n0.945271 0.503643 0.885923 O\n0.938949 0.897474 0.653848 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"V",
"Cr",
"Fe",
"P",
"O"
],
"chemical_system": "Cr-Fe-Mg-O-P-V",
"density": 3.1591587892706974,
"density_atomic": 0.07679683857266821,
"volume": 481.79066596588,
"volume_molar": 7.841651911623434,
"formula_full": "Mg1 V1 Cr2 Fe3 P6 O24",
"formula_reduced": "MgVCr2Fe3(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -296.63246067,
"energy_per_atom": -8.017093531621622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.67846067,
"band_gap": 0.7658,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.805000Z",
"spacegroup": 1
},
{
"id": "mp-1234478",
"created_at": "2022-09-04T14:41:48.625171Z",
"structure_string": "Mg1 V1 Cr2 Fe3 P6 O24\n1.0\n8.503774 -0.024892 -0.171834\n4.236069 -7.665323 -0.045535\n4.369127 -2.534095 -7.123333\nMg V Cr Fe P O\n1 1 2 3 6 24\ndirect\n0.754769 0.370212 0.742591 Mg\n0.563215 0.142430 0.150058 V\n0.007534 0.985598 0.007886 Cr\n0.495323 0.504347 0.493192 Cr\n0.061317 0.654452 0.646714 Fe\n0.431544 0.860339 0.855084 Fe\n0.952936 0.340863 0.344354 Fe\n0.235766 0.253685 0.559996 P\n0.252552 0.945018 0.250960 P\n0.277276 0.539041 0.932621 P\n0.739503 0.469501 0.047194 P\n0.748031 0.045999 0.751921 P\n0.739615 0.762663 0.460828 P\n0.067648 0.082822 0.329091 O\n0.110742 0.476938 0.101303 O\n0.031994 0.322409 0.556344 O\n0.225462 0.093921 0.754385 O\n0.391621 0.199161 0.385932 O\n0.279273 0.411004 0.556888 O\n0.231510 0.918242 0.099147 O\n0.286837 0.745589 0.409235 O\n0.570504 0.621686 0.990657 O\n0.286900 0.556737 0.738378 O\n0.758906 0.281533 0.045405 O\n0.563157 0.006440 0.827034 O\n0.435702 0.993855 0.177806 O\n0.253208 0.732479 0.914797 O\n0.706624 0.448972 0.249071 O\n0.475256 0.392024 0.942039 O\n0.719897 0.250815 0.599741 O\n0.778220 0.079913 0.897752 O\n0.698904 0.589710 0.485702 O\n0.563545 0.856035 0.598412 O\n0.774262 0.902546 0.254255 O\n0.920653 0.685232 0.507412 O\n0.931072 0.505836 0.896825 O\n0.928719 0.893827 0.688989 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"V",
"Cr",
"Fe",
"P",
"O"
],
"chemical_system": "Cr-Fe-Mg-O-P-V",
"density": 3.318254772697353,
"density_atomic": 0.08066434551732461,
"volume": 458.69088458733427,
"volume_molar": 7.465678573821193,
"formula_full": "Mg1 V1 Cr2 Fe3 P6 O24",
"formula_reduced": "MgVCr2Fe3(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -297.84159803,
"energy_per_atom": -8.04977291972973,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.88759803,
"band_gap": 0.6013000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.869000Z",
"spacegroup": 1
},
{
"id": "mp-1233973",
"created_at": "2022-09-04T14:44:03.975367Z",
"structure_string": "Mg1 V1 Cr2 Fe3 P6 O24\n1.0\n8.613903 -0.014310 0.030808\n4.287260 -7.580382 -0.007971\n4.253208 -2.565726 -7.104555\nMg V Cr Fe P O\n1 1 2 3 6 24\ndirect\n0.877673 0.376035 0.377023 Mg\n0.592284 0.135361 0.136448 V\n0.002827 0.998969 -0.002014 Cr\n0.473569 0.509579 0.507070 Cr\n0.033571 0.654765 0.658595 Fe\n0.428620 0.858261 0.855497 Fe\n0.232480 0.253361 0.252554 Fe\n0.246267 0.256044 0.549566 P\n0.237009 0.947626 0.255963 P\n0.246045 0.552784 0.944272 P\n0.725274 0.467636 0.055434 P\n0.731277 0.051211 0.755688 P\n0.725317 0.754384 0.468064 P\n0.063772 0.110196 0.315692 O\n0.071461 0.504780 0.108692 O\n0.070193 0.316445 0.499030 O\n0.230568 0.099603 0.742925 O\n0.417575 0.198627 0.382543 O\n0.266435 0.420491 0.557528 O\n0.217003 0.928792 0.098380 O\n0.260061 0.753407 0.419233 O\n0.551103 0.609619 0.997816 O\n0.263422 0.558579 0.752540 O\n0.765076 0.265230 0.072716 O\n0.557782 0.993096 0.847260 O\n0.411469 -0.000255 0.197331 O\n0.232347 0.746193 0.917957 O\n0.683992 0.463910 0.255457 O\n0.419408 0.383400 -0.002263 O\n0.686968 0.252406 0.604283 O\n0.776593 0.065423 0.904621 O\n0.681847 0.602390 0.462363 O\n0.554792 0.844798 0.606494 O\n0.766339 0.903096 0.264306 O\n0.905638 0.669163 0.518452 O\n0.903641 0.517992 0.909364 O\n0.909051 0.906291 0.674997 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"V",
"Cr",
"Fe",
"P",
"O"
],
"chemical_system": "Cr-Fe-Mg-O-P-V",
"density": 3.2806642195095015,
"density_atomic": 0.07975054667478808,
"volume": 463.9466629724933,
"volume_molar": 7.551221917709823,
"formula_full": "Mg1 V1 Cr2 Fe3 P6 O24",
"formula_reduced": "MgVCr2Fe3(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -296.89780658,
"energy_per_atom": -8.024265042702703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.94380658,
"band_gap": 0.2610000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.314000Z",
"spacegroup": 1
},
{
"id": "mp-1233189",
"created_at": "2022-09-04T14:48:20.229746Z",
"structure_string": "Mg1 V1 Cr2 Fe3 P6 O24\n1.0\n8.996379 -0.063267 -0.042197\n4.522111 -7.481475 0.033240\n4.520938 -2.474766 -7.057128\nMg V Cr Fe P O\n1 1 2 3 6 24\ndirect\n0.123699 0.625742 0.630896 Mg\n0.569973 0.142690 0.143886 V\n0.002275 0.997488 0.996664 Cr\n0.526087 0.494487 0.491396 Cr\n0.758737 0.748857 0.743663 Fe\n0.413143 0.860066 0.863834 Fe\n0.959037 0.346909 0.348084 Fe\n0.256189 0.243971 0.542010 P\n0.277253 0.946781 0.249589 P\n0.264029 0.536190 0.955793 P\n0.764056 0.442078 0.046228 P\n0.750089 0.055451 0.743486 P\n0.772170 0.746656 0.436440 P\n0.096662 0.094669 0.329316 O\n0.088716 0.488694 0.098252 O\n0.087323 0.313481 0.492402 O\n0.229215 0.081410 0.739752 O\n0.440842 0.161111 0.387999 O\n0.286130 0.393984 0.552216 O\n0.256245 0.938690 0.088697 O\n0.312810 0.748314 0.400822 O\n0.590118 0.609974 0.995831 O\n0.308098 0.544126 0.756377 O\n0.774973 0.251887 0.058510 O\n0.581774 0.007079 0.794880 O\n0.449693 0.000365 0.173480 O\n0.231110 0.733642 0.951956 O\n0.749265 0.427787 0.236355 O\n0.437503 0.386361 0.014356 O\n0.742557 0.245716 0.580204 O\n0.750595 0.076409 0.909085 O\n0.766998 0.584966 0.418078 O\n0.593655 0.803295 0.607512 O\n0.777262 0.913712 0.244179 O\n0.936309 0.701584 0.484797 O\n0.932898 0.493551 0.876260 O\n0.923760 0.882139 0.694840 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"V",
"Cr",
"Fe",
"P",
"O"
],
"chemical_system": "Cr-Fe-Mg-O-P-V",
"density": 3.219608239984433,
"density_atomic": 0.07826632048792861,
"volume": 472.7448507778858,
"volume_molar": 7.694421716080065,
"formula_full": "Mg1 V1 Cr2 Fe3 P6 O24",
"formula_reduced": "MgVCr2Fe3(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -296.95309118,
"energy_per_atom": -8.025759221081081,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.99909118,
"band_gap": 0.6347,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.165000Z",
"spacegroup": 1
}
]
}