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_atomic&page=10257",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=10255",
"results": [
{
"id": "mp-1048892",
"created_at": "2022-09-04T14:41:30.429796Z",
"structure_string": "V8 Zn4 O16\n1.0\n3.044703 5.267099 -0.001757\n3.044010 -1.758581 9.929554\n3.019865 -5.252756 0.011551\nV Zn O\n8 4 16\ndirect\n0.629558 0.124067 0.258805 V\n0.128326 0.624409 0.256286 V\n0.558925 0.813385 0.624764 V\n0.812471 0.559020 0.624881 V\n0.065707 0.813641 0.624607 V\n0.062455 0.313642 0.629203 V\n0.314524 0.059113 0.629143 V\n0.566713 0.313287 0.629048 V\n0.995622 0.001347 0.991252 Zn\n0.495680 0.501737 0.991460 Zn\n0.061700 0.313644 0.123128 Zn\n0.561191 0.811913 0.122638 Zn\n0.429255 0.190035 0.858618 O\n0.925638 0.689525 0.851128 O\n0.700459 0.436300 0.400827 O\n0.199580 0.931053 0.399882 O\n0.961261 0.188312 0.395304 O\n0.455965 0.688895 0.392121 O\n0.199151 0.426506 0.398279 O\n0.695119 0.927078 0.389927 O\n0.434344 0.188188 0.395594 O\n0.935664 0.688305 0.392642 O\n0.695014 0.434691 0.856925 O\n0.190693 0.936344 0.850710 O\n0.924263 0.202805 0.848808 O\n0.427514 0.702527 0.855561 O\n0.163091 0.434045 0.858301 O\n0.660121 0.936187 0.850163 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"V",
"Zn",
"O"
],
"chemical_system": "O-V-Zn",
"density": 4.8536825431927015,
"density_atomic": 0.08846351778330559,
"volume": 316.51465713342935,
"volume_molar": 6.807485063788034,
"formula_full": "V8 Zn4 O16",
"formula_reduced": "V2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -221.15726523,
"energy_per_atom": -7.898473758214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.56526523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.930000Z",
"spacegroup": 160
},
{
"id": "mp-19473",
"created_at": "2022-09-04T14:40:26.388080Z",
"structure_string": "Ca2 Ni6 P8 O28\n1.0\n7.662104 0.000000 0.000000\n0.000000 7.397240 0.000000\n0.000000 3.544924 8.775476\nCa Ni P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.127326 0.815169 0.524514 Ni\n0.627326 0.184831 0.975486 Ni\n0.872674 0.184831 0.475486 Ni\n0.372674 0.815169 0.024514 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.934728 0.402045 0.703247 P\n0.434728 0.597955 0.796753 P\n0.065272 0.597955 0.296753 P\n0.565272 0.402045 0.203247 P\n0.204164 0.118930 0.691067 P\n0.704164 0.881070 0.808933 P\n0.795836 0.881070 0.308933 P\n0.295836 0.118930 0.191067 P\n0.377857 0.169370 0.606381 O\n0.877857 0.830630 0.893619 O\n0.622143 0.830630 0.393619 O\n0.122143 0.169370 0.106381 O\n0.381121 0.727121 0.629739 O\n0.881121 0.272879 0.870261 O\n0.618879 0.272879 0.370261 O\n0.118879 0.727121 0.129739 O\n0.807386 0.378837 0.587288 O\n0.307386 0.621163 0.912712 O\n0.192614 0.621163 0.412712 O\n0.692614 0.378837 0.087288 O\n0.122886 0.325263 0.675229 O\n0.622886 0.674737 0.824771 O\n0.877114 0.674737 0.324771 O\n0.377114 0.325263 0.175229 O\n0.523948 0.607429 0.195453 O\n0.023948 0.392571 0.304547 O\n0.476052 0.392571 0.804547 O\n0.976052 0.607429 0.695453 O\n0.787810 0.992332 0.135884 O\n0.287810 0.007668 0.364116 O\n0.212190 0.007668 0.864116 O\n0.712190 0.992332 0.635884 O\n0.423822 0.028408 0.111388 O\n0.923822 0.971592 0.388612 O\n0.576178 0.971592 0.888612 O\n0.076178 0.028408 0.611388 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"Ni",
"P",
"O"
],
"chemical_system": "Ca-Ni-O-P",
"density": 3.766207944428127,
"density_atomic": 0.08846352522193704,
"volume": 497.3801336721878,
"volume_molar": 6.8074844913671155,
"formula_full": "Ca2 Ni6 P8 O28",
"formula_reduced": "CaNi3(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -329.82425426,
"energy_per_atom": -7.496005778636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.34225426,
"band_gap": 4.0017,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9996924,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.736000Z",
"spacegroup": 14
},
{
"id": "mp-18957",
"created_at": "2022-09-04T14:41:04.922294Z",
"structure_string": "Na4 Mn4 O8\n1.0\n0.183118 -5.701402 0.681433\n5.629050 -0.000386 -1.520157\n4.137322 2.947379 4.140415\nNa Mn O\n4 4 8\ndirect\n0.499784 0.249027 0.500446 Na\n0.999872 0.500592 0.500472 Na\n0.500121 0.749429 0.499523 Na\n0.000217 0.000940 0.499552 Na\n0.999913 0.498856 0.999982 Mn\n0.500066 0.751141 0.000041 Mn\n0.999986 0.998521 0.999925 Mn\n0.500034 0.251487 0.000050 Mn\n0.293493 0.603535 0.794780 O\n0.793411 0.851638 0.794753 O\n0.293654 0.103640 0.794618 O\n0.793613 0.351675 0.794514 O\n0.706369 0.898300 0.205502 O\n0.206342 0.146381 0.205383 O\n0.706605 0.398343 0.205245 O\n0.206520 0.646494 0.205214 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 4.0369772691366785,
"density_atomic": 0.08846354643885763,
"volume": 180.86545977510116,
"volume_molar": 6.807482858673607,
"formula_full": "Na4 Mn4 O8",
"formula_reduced": "NaMnO2",
"formula_anonymous": "ABC2",
"energy": -114.00906457,
"energy_per_atom": -7.125566535625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.84106457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.729000Z",
"spacegroup": 12
},
{
"id": "mp-557769",
"created_at": "2022-09-04T14:43:06.628043Z",
"structure_string": "Ca8 H16 C16 O40\n1.0\n14.783654 0.000000 0.000000\n0.000000 6.380312 0.000000\n0.000000 3.374828 9.587378\nCa H C O\n8 16 16 40\ndirect\n0.122817 0.007210 0.435661 Ca\n0.623939 0.962568 0.447161 Ca\n0.622817 0.992790 0.064339 Ca\n0.377183 0.007210 0.935661 Ca\n0.876061 0.962568 0.947161 Ca\n0.877183 0.992790 0.564339 Ca\n0.376061 0.037432 0.552839 Ca\n0.123939 0.037432 0.052839 Ca\n0.623098 0.477807 0.562564 H\n0.133198 0.515512 0.546916 H\n0.375554 0.483692 0.289482 H\n0.366802 0.515512 0.046916 H\n0.876902 0.477807 0.062564 H\n0.624446 0.516308 0.710518 H\n0.123098 0.522193 0.937436 H\n0.278487 0.610398 0.092679 H\n0.221513 0.610398 0.592679 H\n0.866802 0.484488 0.453084 H\n0.721513 0.389602 0.907321 H\n0.376902 0.522193 0.437436 H\n0.875554 0.516308 0.210518 H\n0.778487 0.389602 0.407321 H\n0.633198 0.484488 0.953084 H\n0.124446 0.483692 0.789482 H\n0.872251 0.517751 0.817741 C\n0.573373 0.998043 0.751083 C\n0.627749 0.517751 0.317741 C\n0.127749 0.482249 0.182259 C\n0.882599 0.446159 0.687091 C\n0.372251 0.482249 0.682259 C\n0.426627 0.001957 0.248917 C\n0.617401 0.446159 0.187091 C\n0.320492 0.022423 0.244197 C\n0.926627 0.998043 0.251083 C\n0.820492 0.977577 0.255803 C\n0.679508 0.977577 0.755803 C\n0.179508 0.022423 0.744197 C\n0.382599 0.553841 0.812909 C\n0.073373 0.001957 0.748917 C\n0.117401 0.553841 0.312909 C\n0.535020 0.006604 0.637991 O\n0.390523 0.413784 0.389286 O\n0.891691 0.601332 0.571354 O\n0.844699 0.389283 0.397868 O\n0.878355 0.240019 0.705827 O\n0.534910 0.005173 0.861065 O\n0.646542 0.363746 0.431189 O\n0.378355 0.759981 0.794173 O\n0.121645 0.759981 0.294173 O\n0.155301 0.610717 0.602132 O\n0.464980 0.993396 0.362009 O\n0.218400 0.027401 0.854267 O\n0.781600 0.972599 0.145733 O\n0.391691 0.398668 0.928646 O\n0.146542 0.636254 0.068811 O\n0.281600 0.027401 0.354267 O\n0.465090 0.994827 0.138935 O\n0.964980 0.006604 0.137991 O\n0.609477 0.586216 0.610714 O\n0.034910 0.994827 0.638935 O\n0.890523 0.586216 0.110714 O\n0.353458 0.636254 0.568811 O\n0.782416 0.968643 0.369416 O\n0.035020 0.993396 0.862009 O\n0.879413 0.722245 0.801179 O\n0.108309 0.398668 0.428646 O\n0.120587 0.277755 0.198821 O\n0.965090 0.005173 0.361065 O\n0.620587 0.722245 0.301179 O\n0.109477 0.413784 0.889286 O\n0.379413 0.277755 0.698821 O\n0.718400 0.972599 0.645733 O\n0.621645 0.240019 0.205827 O\n0.344699 0.610717 0.102132 O\n0.282416 0.031357 0.130584 O\n0.853458 0.363746 0.931189 O\n0.217584 0.031357 0.630584 O\n0.655301 0.389283 0.897868 O\n0.717584 0.968643 0.869416 O\n0.608309 0.601332 0.071354 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-O",
"density": 2.146358415456268,
"density_atomic": 0.08846397102115607,
"volume": 904.3229585620578,
"volume_molar": 6.80745018620045,
"formula_full": "Ca8 H16 C16 O40",
"formula_reduced": "CaH2C2O5",
"formula_anonymous": "AB2C2D5",
"energy": -572.53154793,
"energy_per_atom": -7.156644349125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.05154793,
"band_gap": 3.5377,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.271000Z",
"spacegroup": 14
},
{
"id": "mp-1227225",
"created_at": "2022-09-04T14:47:07.095181Z",
"structure_string": "Ca5 Ti1 Sn4 B10 O30\n1.0\n4.897284 0.000000 0.000000\n-0.001683 6.130138 0.000000\n-2.445546 -2.475555 18.826452\nCa Ti Sn B O\n5 1 4 10 30\ndirect\n0.401660 0.600429 0.801921 Ca\n0.199988 0.799963 0.399979 Ca\n0.800012 0.200037 0.600021 Ca\n0.000000 0.000000 0.000000 Ca\n0.598340 0.399571 0.198079 Ca\n0.500000 0.500000 0.000000 Ti\n0.100367 0.899690 0.199816 Sn\n0.699975 0.300100 0.399899 Sn\n0.300025 0.699900 0.600101 Sn\n0.899633 0.100310 0.800184 Sn\n0.954962 0.523356 0.906887 B\n0.752132 0.726385 0.504294 B\n0.351884 0.126554 0.704327 B\n0.550381 0.920957 0.103187 B\n0.152006 0.326395 0.304147 B\n0.045038 0.476644 0.093113 B\n0.847994 0.673605 0.695853 B\n0.449619 0.079043 0.896813 B\n0.648116 0.873446 0.295673 B\n0.247868 0.273615 0.495706 B\n0.244486 0.214078 0.244218 O\n0.844197 0.614325 0.444309 O\n0.444142 0.014467 0.644379 O\n0.035718 0.416131 0.844491 O\n0.633440 0.800839 0.043500 O\n0.271268 0.944787 0.108073 O\n0.871556 0.342361 0.307964 O\n0.472074 0.742253 0.508320 O\n0.071858 0.142068 0.708470 O\n0.678208 0.541858 0.914795 O\n0.739565 0.036011 0.155127 O\n0.338175 0.439738 0.357113 O\n0.938618 0.839863 0.557132 O\n0.537867 0.240218 0.757254 O\n0.155132 0.629976 0.957601 O\n0.964282 0.583869 0.155509 O\n0.555858 0.985533 0.355621 O\n0.155803 0.385675 0.555691 O\n0.755514 0.785922 0.755782 O\n0.366560 0.199161 0.956500 O\n0.928142 0.857932 0.291530 O\n0.527926 0.257747 0.491680 O\n0.128444 0.657639 0.692036 O\n0.728732 0.055213 0.891927 O\n0.321792 0.458142 0.085205 O\n0.462133 0.759782 0.242746 O\n0.061382 0.160137 0.442868 O\n0.661825 0.560262 0.642887 O\n0.260435 0.963989 0.844873 O\n0.844868 0.370024 0.042399 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ca",
"Ti",
"Sn",
"B",
"O"
],
"chemical_system": "B-Ca-O-Sn-Ti",
"density": 3.8523024051185097,
"density_atomic": 0.0884659165906949,
"volume": 565.1894190090734,
"volume_molar": 6.8073004746705195,
"formula_full": "Ca5 Ti1 Sn4 B10 O30",
"formula_reduced": "Ca5TiSn4(BO3)10",
"formula_anonymous": "AB4C5D10E30",
"energy": -394.85541661,
"energy_per_atom": -7.8971083322,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.24541661,
"band_gap": 3.092,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.431000Z",
"spacegroup": 2
},
{
"id": "mp-1218301",
"created_at": "2022-09-04T14:44:00.718568Z",
"structure_string": "Sr4 Li4 Ti16 Cr4 O44\n1.0\n5.834198 0.000000 0.000000\n0.000000 9.991701 0.000000\n0.000000 0.000000 13.961280\nSr Li Ti Cr O\n4 4 16 4 44\ndirect\n0.748730 0.603819 0.595332 Sr\n0.748730 0.896181 0.095332 Sr\n0.248730 0.396181 0.404668 Sr\n0.248730 0.103819 0.904668 Sr\n0.750287 0.921120 0.540127 Li\n0.750287 0.578880 0.040127 Li\n0.250287 0.078880 0.459873 Li\n0.250287 0.421120 0.959873 Li\n0.745150 0.273993 0.502748 Ti\n0.745150 0.226007 0.002748 Ti\n0.245150 0.726007 0.497252 Ti\n0.245150 0.773993 0.997252 Ti\n0.742289 0.930703 0.831928 Ti\n0.742289 0.569297 0.331928 Ti\n0.242289 0.069297 0.168072 Ti\n0.242289 0.430703 0.668072 Ti\n0.755429 0.388140 0.834089 Ti\n0.755429 0.111860 0.334089 Ti\n0.255429 0.611860 0.165911 Ti\n0.255429 0.888140 0.665911 Ti\n0.998586 0.340195 0.172104 Ti\n0.498586 0.659805 0.827896 Ti\n0.498586 0.840195 0.327896 Ti\n0.998586 0.159805 0.672104 Ti\n0.501123 0.164905 0.671146 Cr\n0.001123 0.835095 0.328854 Cr\n0.001123 0.664905 0.828854 Cr\n0.501123 0.335095 0.171146 Cr\n0.744056 0.755560 0.761167 O\n0.744056 0.744440 0.261167 O\n0.244056 0.244440 0.238833 O\n0.244056 0.255560 0.738833 O\n0.750252 0.059841 0.934566 O\n0.750252 0.440159 0.434566 O\n0.250252 0.940159 0.065434 O\n0.250252 0.559841 0.565434 O\n0.746360 0.569348 0.897051 O\n0.746360 0.930652 0.397051 O\n0.246360 0.430652 0.102949 O\n0.246360 0.069348 0.602949 O\n0.529820 0.315573 0.913871 O\n0.973811 0.184028 0.414259 O\n0.029820 0.684427 0.086129 O\n0.473811 0.815972 0.585741 O\n0.473811 0.684028 0.085741 O\n0.029820 0.815573 0.586129 O\n0.973811 0.315972 0.914259 O\n0.529820 0.184427 0.413871 O\n0.755183 0.246198 0.744902 O\n0.755183 0.253802 0.244902 O\n0.255183 0.753802 0.255098 O\n0.255183 0.746198 0.755098 O\n0.507482 0.825849 0.914670 O\n0.997900 0.672193 0.415374 O\n0.007482 0.174151 0.085330 O\n0.497900 0.327807 0.584626 O\n0.497900 0.172193 0.084626 O\n0.007482 0.325849 0.585330 O\n0.997900 0.827807 0.915374 O\n0.507482 0.674151 0.414670 O\n0.756422 0.104843 0.586497 O\n0.756422 0.395157 0.086497 O\n0.256422 0.895157 0.413503 O\n0.256422 0.604843 0.913503 O\n0.497932 0.502572 0.743166 O\n0.999191 0.999712 0.242381 O\n0.997932 0.497428 0.256834 O\n0.499191 0.000288 0.757619 O\n0.499191 0.499712 0.257619 O\n0.997932 0.002572 0.756834 O\n0.999191 0.500288 0.742381 O\n0.497932 0.997428 0.243166 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Sr-Ti",
"density": 4.195097009801109,
"density_atomic": 0.08846809300928704,
"volume": 813.8527411508884,
"volume_molar": 6.807133007114574,
"formula_full": "Sr4 Li4 Ti16 Cr4 O44",
"formula_reduced": "SrLiTi4CrO11",
"formula_anonymous": "ABCD4E11",
"energy": -629.0137778300001,
"energy_per_atom": -8.736302469861112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -590.78977783,
"band_gap": 1.863,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9823888,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.410000Z",
"spacegroup": 33
},
{
"id": "mp-1200841",
"created_at": "2022-09-04T14:41:19.183851Z",
"structure_string": "Ni6 Ag4 P6 H2 O24\n1.0\n0.000000 -6.577141 0.000000\n6.740207 -3.288570 -5.354507\n6.740207 -3.288570 5.354507\nNi Ag P H O\n6 4 6 2 24\ndirect\n0.626961 0.412457 0.842939 Ni\n0.373039 0.157061 0.587543 Ni\n0.382357 0.657061 0.087543 Ni\n0.617643 0.912457 0.342939 Ni\n0.000000 0.042001 0.957999 Ni\n0.500000 0.542001 0.457999 Ni\n0.854094 0.765206 0.734794 Ag\n0.145906 0.265206 0.234794 Ag\n0.000000 0.540543 0.459457 Ag\n0.500000 0.040543 0.959457 Ag\n0.823732 0.219073 0.633103 P\n0.176268 0.366897 0.780927 P\n0.175907 0.866897 0.280927 P\n0.824093 0.719073 0.133103 P\n0.684094 0.303081 0.196919 P\n0.315906 0.803081 0.696919 P\n0.704992 0.105399 0.394601 H\n0.295008 0.605399 0.894601 H\n0.074839 0.189477 0.538166 O\n0.925161 0.461834 0.810523 O\n0.302482 0.961834 0.310523 O\n0.697518 0.689477 0.038166 O\n0.708705 0.406836 0.602781 O\n0.291295 0.397219 0.593164 O\n0.218322 0.897219 0.093164 O\n0.781678 0.906836 0.102781 O\n0.783935 0.182866 0.821459 O\n0.216065 0.178541 0.817134 O\n0.288260 0.678541 0.317134 O\n0.711740 0.682866 0.321459 O\n0.699408 0.126235 0.599252 O\n0.300592 0.400748 0.873765 O\n0.924896 0.900748 0.373765 O\n0.075104 0.626235 0.099252 O\n0.902334 0.206865 0.103382 O\n0.097666 0.896618 0.793135 O\n0.712582 0.396618 0.293135 O\n0.287418 0.706865 0.603382 O\n0.508472 0.399770 0.100230 O\n0.491528 0.899770 0.600230 O\n0.576011 0.157752 0.342248 O\n0.423989 0.657752 0.842248 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Ni",
"Ag",
"P",
"H",
"O"
],
"chemical_system": "Ag-H-Ni-O-P",
"density": 4.741125570191499,
"density_atomic": 0.08846865349567694,
"volume": 474.74442461195986,
"volume_molar": 6.807089881043883,
"formula_full": "Ni6 Ag4 P6 H2 O24",
"formula_reduced": "Ni3Ag2P3HO12",
"formula_anonymous": "AB2C3D3E12",
"energy": -282.32539552,
"energy_per_atom": -6.722033226666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.59139552,
"band_gap": 1.8156,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9996814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.582000Z",
"spacegroup": 46
},
{
"id": "mp-1227507",
"created_at": "2022-09-04T14:39:58.448493Z",
"structure_string": "Ca2 Al1 H10 Br1 O8\n1.0\n5.776332 0.000000 0.000000\n-2.882042 -5.058415 0.000000\n-2.848117 1.591793 -8.510693\nCa Al H Br O\n2 1 10 1 8\ndirect\n0.617926 0.308787 0.925873 Ca\n0.382074 0.691213 0.074127 Ca\n0.000000 0.000000 0.000000 Al\n0.516528 0.785990 0.781910 H\n0.047371 0.266062 0.780942 H\n0.001648 0.734936 0.781893 H\n0.483472 0.214010 0.218090 H\n0.952629 0.733938 0.219058 H\n0.998352 0.265064 0.218107 H\n0.275569 0.260343 0.575708 H\n0.559319 0.285843 0.575147 H\n0.724431 0.739657 0.424292 H\n0.440681 0.714157 0.424853 H\n0.000000 0.500000 0.500000 Br\n0.615985 0.906967 0.882638 O\n0.173021 0.266695 0.881309 O\n0.977969 0.710201 0.882901 O\n0.384015 0.093033 0.117362 O\n0.826979 0.733305 0.118691 O\n0.022031 0.289799 0.117099 O\n0.424901 0.221830 0.631213 O\n0.575099 0.778170 0.368787 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Ca",
"Al",
"H",
"Br",
"O"
],
"chemical_system": "Al-Br-Ca-H-O",
"density": 2.170981374078832,
"density_atomic": 0.08846900699019883,
"volume": 248.67465735698042,
"volume_molar": 6.807062682038662,
"formula_full": "Ca2 Al1 H10 Br1 O8",
"formula_reduced": "Ca2AlH10BrO8",
"formula_anonymous": "ABC2D8E10",
"energy": -125.03771318,
"energy_per_atom": -5.683532417272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.00771318,
"band_gap": 4.0762,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.445000Z",
"spacegroup": 2
},
{
"id": "mp-1225114",
"created_at": "2022-09-04T14:47:07.647974Z",
"structure_string": "Ga1 Fe4 Co8 Si3\n1.0\n13.106652 -1.999712 0.000000\n13.106652 1.999712 0.000000\n12.801551 0.000000 3.450139\nGa Fe Co Si\n1 4 8 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.874663 0.874663 0.874663 Fe\n0.125337 0.125337 0.125337 Fe\n0.374986 0.374986 0.374986 Fe\n0.625014 0.625014 0.625014 Fe\n0.187503 0.187503 0.187503 Co\n0.437735 0.437735 0.437735 Co\n0.689132 0.689132 0.689132 Co\n0.935830 0.935830 0.935830 Co\n0.812497 0.812497 0.812497 Co\n0.064170 0.064170 0.064170 Co\n0.310868 0.310868 0.310868 Co\n0.562265 0.562265 0.562265 Co\n0.249779 0.249779 0.249779 Si\n0.500000 0.500000 0.500000 Si\n0.750221 0.750221 0.750221 Si\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ga",
"Fe",
"Co",
"Si"
],
"chemical_system": "Co-Fe-Ga-Si",
"density": 7.793660454964655,
"density_atomic": 0.088469622349109,
"volume": 180.85303831028662,
"volume_molar": 6.807015334863866,
"formula_full": "Ga1 Fe4 Co8 Si3",
"formula_reduced": "GaFe4Co8Si3",
"formula_anonymous": "AB3C4D8",
"energy": -115.2926055,
"energy_per_atom": -7.20578784375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.5056055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.7150417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.809000Z",
"spacegroup": 166
},
{
"id": "mp-18751",
"created_at": "2022-09-04T14:42:50.950567Z",
"structure_string": "Mn4 Zn2 O8\n1.0\n-5.803591 -0.006313 -0.000048\n0.006313 5.803589 0.000051\n2.898600 -2.898679 -4.698291\nMn Zn O\n4 2 8\ndirect\n0.374999 0.625000 0.250000 Mn\n0.375000 0.124999 0.750000 Mn\n0.875001 0.625001 0.250001 Mn\n0.375000 0.625000 0.750000 Mn\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.141318 0.868652 0.737050 O\n0.595732 0.868401 0.737050 O\n0.154268 0.381599 0.762950 O\n0.608682 0.381348 0.762950 O\n0.131603 0.404268 0.262950 O\n0.131352 0.858682 0.262950 O\n0.618648 0.391318 0.237050 O\n0.618397 0.845732 0.237050 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 5.0217798334502035,
"density_atomic": 0.08846985765352351,
"volume": 158.24598763149947,
"volume_molar": 6.806997230157921,
"formula_full": "Mn4 Zn2 O8",
"formula_reduced": "Mn2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -106.50378923,
"energy_per_atom": -7.607413516428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.33578923,
"band_gap": 0.7703000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.145000Z",
"spacegroup": 141
},
{
"id": "mp-530846",
"created_at": "2022-09-04T14:43:24.689778Z",
"structure_string": "Li15 Nb16 O48\n1.0\n9.896674 -5.229781 0.000000\n9.896674 5.229781 0.000000\n7.133059 0.000000 8.626369\nLi Nb O\n15 16 48\ndirect\n0.140435 0.140708 0.639833 Li\n0.639833 0.140435 0.140708 Li\n0.140708 0.639833 0.140435 Li\n0.390495 0.390495 0.390495 Li\n0.641422 0.139288 0.641000 Li\n0.641000 0.641422 0.139288 Li\n0.139288 0.641000 0.641422 Li\n0.889232 0.391001 0.392334 Li\n0.391001 0.392334 0.889232 Li\n0.392334 0.889232 0.391001 Li\n0.640294 0.640294 0.640294 Li\n0.890885 0.390766 0.889954 Li\n0.889954 0.890885 0.390766 Li\n0.390766 0.889954 0.890885 Li\n0.889564 0.889564 0.889564 Li\n0.999986 0.999986 0.999986 Nb\n0.003186 0.001906 0.494432 Nb\n0.494432 0.003186 0.001906 Nb\n0.001906 0.494432 0.003186 Nb\n0.249147 0.249147 0.249147 Nb\n0.000260 0.499025 0.499252 Nb\n0.499025 0.499252 0.000260 Nb\n0.249002 0.249601 0.750114 Nb\n0.750114 0.249002 0.249601 Nb\n0.249601 0.750114 0.249002 Nb\n0.499450 0.499450 0.499450 Nb\n0.749970 0.248126 0.749962 Nb\n0.248126 0.749962 0.749970 Nb\n0.749962 0.749970 0.248126 Nb\n0.499252 0.000260 0.499025 Nb\n0.749734 0.749734 0.749734 Nb\n0.182782 0.053133 0.365701 O\n0.365701 0.182782 0.053133 O\n0.053133 0.365701 0.182782 O\n0.429034 0.110209 0.305275 O\n0.110209 0.305275 0.429034 O\n0.678592 0.054647 0.358580 O\n0.179489 0.054738 0.859535 O\n0.305275 0.429034 0.110209 O\n0.359760 0.179463 0.554130 O\n0.859535 0.179489 0.054738 O\n0.054647 0.358580 0.678592 O\n0.554130 0.359760 0.179463 O\n0.428306 0.110374 0.805817 O\n0.919395 0.105388 0.316425 O\n0.179463 0.554130 0.359760 O\n0.608543 0.305654 0.428740 O\n0.105388 0.316425 0.919395 O\n0.358580 0.678592 0.054647 O\n0.678139 0.054720 0.859419 O\n0.805817 0.428306 0.110374 O\n0.305654 0.428740 0.608543 O\n0.860542 0.178992 0.554336 O\n0.054738 0.859535 0.179489 O\n0.428740 0.608543 0.305654 O\n0.554647 0.359706 0.678921 O\n0.929341 0.109356 0.805156 O\n0.110374 0.805817 0.428306 O\n0.178992 0.554336 0.860542 O\n0.678921 0.554647 0.359706 O\n0.316425 0.919395 0.105388 O\n0.610370 0.304845 0.928584 O\n0.359706 0.678921 0.554647 O\n0.859419 0.678139 0.054720 O\n0.804751 0.428161 0.609562 O\n0.054720 0.859419 0.678139 O\n0.554336 0.860542 0.178992 O\n0.428161 0.609562 0.804751 O\n0.928584 0.610370 0.304845 O\n0.609562 0.804751 0.428161 O\n0.109356 0.805156 0.929341 O\n0.678916 0.554216 0.859658 O\n0.805156 0.929341 0.109356 O\n0.304845 0.928584 0.610370 O\n0.859658 0.678916 0.554216 O\n0.554216 0.859658 0.678916 O\n0.928739 0.611874 0.804022 O\n0.611874 0.804022 0.928739 O\n0.804022 0.928739 0.611874 O\n",
"nsites": 79,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 4.386018294719443,
"density_atomic": 0.08847005484624965,
"volume": 892.9575112990779,
"volume_molar": 6.806982057901694,
"formula_full": "Li15 Nb16 O48",
"formula_reduced": "Li15Nb16O48",
"formula_anonymous": "A15B16C48",
"energy": -655.03875445,
"energy_per_atom": -8.291629803164557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -622.06275445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9003594,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.018000Z",
"spacegroup": 146
},
{
"id": "mp-1212612",
"created_at": "2022-09-04T14:42:47.728138Z",
"structure_string": "Rb4 In4 H32 S8 O48\n1.0\n-9.093575 0.000000 1.991835\n-0.070928 0.000000 -10.853785\n0.000000 -10.978120 0.000000\nRb In H S O\n4 4 32 8 48\ndirect\n0.727888 0.826913 0.437852 Rb\n0.272112 0.173087 0.937852 Rb\n0.775317 0.180399 0.960954 Rb\n0.224683 0.819601 0.460954 Rb\n0.656951 0.792489 0.831331 In\n0.343049 0.207511 0.331331 In\n0.843544 0.209238 0.566111 In\n0.156456 0.790762 0.066111 In\n0.188273 0.889751 0.825647 H\n0.811727 0.110249 0.325647 H\n0.214936 0.577696 0.607675 H\n0.785064 0.422304 0.107675 H\n0.562511 0.591616 0.670630 H\n0.437489 0.408384 0.170630 H\n0.934794 0.408047 0.732680 H\n0.065206 0.591953 0.232680 H\n0.713475 0.584031 0.294068 H\n0.286525 0.415969 0.794068 H\n0.933624 0.590352 0.511528 H\n0.066376 0.409648 0.011528 H\n0.686935 0.895165 0.070166 H\n0.313065 0.104835 0.570166 H\n0.179056 0.633732 0.731793 H\n0.820944 0.366268 0.231793 H\n0.548934 0.400817 0.895640 H\n0.451066 0.599183 0.395640 H\n0.564202 0.326233 0.779126 H\n0.435798 0.673767 0.279126 H\n0.937156 0.669775 0.223699 H\n0.062844 0.330225 0.723699 H\n0.683385 0.651157 0.174369 H\n0.316615 0.348843 0.674369 H\n0.938780 0.678300 0.621439 H\n0.061220 0.321700 0.121439 H\n0.853815 0.904304 0.021582 H\n0.146185 0.095696 0.521582 H\n0.354504 0.897673 0.875234 H\n0.645496 0.102327 0.375234 H\n0.431265 0.665501 0.682613 H\n0.568735 0.334499 0.182613 H\n0.967042 0.974454 0.714023 S\n0.032958 0.025546 0.214023 S\n0.892834 0.606744 0.896432 S\n0.107166 0.393256 0.396432 S\n0.394371 0.607526 0.002380 S\n0.605629 0.392474 0.502380 S\n0.466970 0.974665 0.182223 S\n0.533030 0.025335 0.682223 S\n0.254840 0.643493 0.668293 O\n0.745160 0.356507 0.168293 O\n0.471997 0.733773 0.952574 O\n0.528003 0.266227 0.452574 O\n0.568123 0.319930 0.867995 O\n0.431877 0.680070 0.367995 O\n0.758269 0.652057 0.237385 O\n0.241731 0.347943 0.737385 O\n0.675897 0.123223 0.691839 O\n0.324103 0.876777 0.191839 O\n0.967223 0.059200 0.602047 O\n0.032777 0.940800 0.102047 O\n0.973234 0.047023 0.826100 O\n0.026766 0.952977 0.326100 O\n0.824111 0.876710 0.704401 O\n0.175889 0.123290 0.204401 O\n0.535716 0.418114 0.618154 O\n0.464284 0.581886 0.118154 O\n0.526979 0.952557 0.570224 O\n0.473021 0.047443 0.070224 O\n0.591343 0.911328 0.196893 O\n0.408657 0.088672 0.696893 O\n0.739153 0.623799 0.868287 O\n0.260847 0.376201 0.368287 O\n0.532988 0.941054 0.794361 O\n0.467012 0.058946 0.294361 O\n0.250831 0.890656 0.900355 O\n0.749169 0.109344 0.400355 O\n0.965042 0.577025 0.783151 O\n0.034958 0.422975 0.283151 O\n0.761774 0.378021 0.525998 O\n0.238226 0.621979 0.025998 O\n0.091029 0.910692 0.698871 O\n0.908971 0.089308 0.198871 O\n0.972070 0.733011 0.945123 O\n0.027930 0.266989 0.445123 O\n0.886450 0.507432 0.988038 O\n0.113550 0.492568 0.488038 O\n0.542547 0.677301 0.680194 O\n0.457453 0.322699 0.180194 O\n0.952373 0.321480 0.721533 O\n0.047627 0.678520 0.221533 O\n0.750196 0.896046 0.995635 O\n0.249804 0.103954 0.495635 O\n0.926887 0.676417 0.532804 O\n0.073113 0.323583 0.032804 O\n0.392304 0.506708 0.913150 O\n0.607696 0.493292 0.413150 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Rb",
"In",
"H",
"S",
"O"
],
"chemical_system": "H-In-O-Rb-S",
"density": 2.843175720544381,
"density_atomic": 0.08847207139382067,
"volume": 1085.0881920992879,
"volume_molar": 6.806826906078991,
"formula_full": "Rb4 In4 H32 S8 O48",
"formula_reduced": "RbInH8(SO6)2",
"formula_anonymous": "ABC2D8E12",
"energy": -552.95239288,
"energy_per_atom": -5.7599207591666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -519.97639288,
"band_gap": 3.8905,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004894,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.455000Z",
"spacegroup": 4
}
]
}