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=-total_magnetization&page=12186",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12184",
"results": [
{
"id": "mp-1196152",
"created_at": "2022-09-04T14:40:55.422504Z",
"structure_string": "Y4 B12 H96 N16\n1.0\n7.984710 0.000000 0.000000\n0.000000 12.654758 0.000000\n0.000000 0.000000 12.986339\nY B H N\n4 12 96 16\ndirect\n0.056540 0.374251 0.205648 Y\n0.943460 0.625749 0.705648 Y\n0.556540 0.125749 0.705648 Y\n0.443460 0.874251 0.205648 Y\n0.840319 0.374898 0.051596 B\n0.159681 0.625102 0.551596 B\n0.340319 0.125102 0.551596 B\n0.659681 0.874898 0.051596 B\n0.355776 0.386963 0.150962 B\n0.644224 0.613037 0.650962 B\n0.855776 0.113037 0.650962 B\n0.144224 0.886963 0.150962 B\n0.289393 0.436299 0.869367 B\n0.710607 0.563701 0.369367 B\n0.789393 0.063701 0.369367 B\n0.210607 0.936299 0.869367 B\n0.731266 0.205323 0.912096 H\n0.268734 0.794677 0.412096 H\n0.231266 0.294677 0.412096 H\n0.768734 0.705323 0.912096 H\n0.654998 0.089333 0.944563 H\n0.345002 0.910667 0.444563 H\n0.154998 0.410667 0.444563 H\n0.845002 0.589333 0.944563 H\n0.820270 0.096047 0.871951 H\n0.179730 0.903953 0.371951 H\n0.320270 0.403953 0.371951 H\n0.679730 0.596047 0.871951 H\n0.953968 0.422972 0.598091 H\n0.046032 0.577028 0.098091 H\n0.453968 0.077028 0.098091 H\n0.546032 0.922972 0.598091 H\n0.083591 0.412122 0.698173 H\n0.916409 0.587878 0.198173 H\n0.583591 0.087878 0.198173 H\n0.416409 0.912122 0.698173 H\n0.886978 0.374202 0.708005 H\n0.113022 0.625798 0.208005 H\n0.386978 0.125798 0.208005 H\n0.613022 0.874202 0.708005 H\n0.629385 0.345738 0.613590 H\n0.370615 0.654262 0.113590 H\n0.129385 0.154262 0.113590 H\n0.870615 0.845738 0.613590 H\n0.430575 0.333472 0.636142 H\n0.569425 0.666528 0.136142 H\n0.930575 0.166528 0.136142 H\n0.069425 0.833472 0.636142 H\n0.550782 0.377073 0.727067 H\n0.449218 0.622927 0.227067 H\n0.050782 0.122927 0.227067 H\n0.949218 0.877073 0.727067 H\n0.265067 0.725051 0.772382 H\n0.734933 0.274949 0.272382 H\n0.765067 0.774949 0.272382 H\n0.234933 0.225051 0.772382 H\n0.161704 0.717209 0.878153 H\n0.838296 0.282791 0.378153 H\n0.661704 0.782791 0.378153 H\n0.338296 0.217209 0.878153 H\n0.249986 0.608626 0.831561 H\n0.750014 0.391374 0.331561 H\n0.749986 0.891374 0.331561 H\n0.250014 0.108626 0.831561 H\n0.765953 0.385177 0.970631 H\n0.234047 0.614823 0.470631 H\n0.265953 0.114823 0.470631 H\n0.734047 0.885177 0.970631 H\n0.798700 0.293532 0.096074 H\n0.201300 0.706468 0.596074 H\n0.298700 0.206468 0.596074 H\n0.701300 0.793532 0.096074 H\n0.993160 0.373330 0.033754 H\n0.006840 0.626670 0.533754 H\n0.493160 0.126670 0.533754 H\n0.506840 0.873330 0.033754 H\n0.808061 0.448326 0.111062 H\n0.191939 0.551674 0.611062 H\n0.308061 0.051674 0.611062 H\n0.691939 0.948326 0.111062 H\n0.256097 0.401195 0.079674 H\n0.743903 0.598805 0.579674 H\n0.756097 0.098805 0.579674 H\n0.243903 0.901195 0.079674 H\n0.318686 0.300754 0.191927 H\n0.681314 0.699246 0.691927 H\n0.818686 0.199246 0.691927 H\n0.181314 0.800754 0.191927 H\n0.498439 0.388670 0.122111 H\n0.501561 0.611330 0.622111 H\n0.998439 0.111330 0.622111 H\n0.001561 0.888670 0.122111 H\n0.324854 0.454544 0.217204 H\n0.675146 0.545456 0.717204 H\n0.824854 0.045456 0.717204 H\n0.175146 0.954544 0.217204 H\n0.267915 0.427012 0.774916 H\n0.732085 0.572988 0.274916 H\n0.767915 0.072988 0.274916 H\n0.232085 0.927012 0.774916 H\n0.431454 0.471672 0.884799 H\n0.568546 0.528328 0.384799 H\n0.931454 0.028328 0.384799 H\n0.068546 0.971672 0.884799 H\n0.182065 0.495674 0.905892 H\n0.817935 0.504326 0.405892 H\n0.682065 0.004326 0.405892 H\n0.317935 0.995674 0.905892 H\n0.271355 0.351779 0.913163 H\n0.728645 0.648221 0.413163 H\n0.771355 0.148221 0.413163 H\n0.228645 0.851779 0.913163 H\n0.706044 0.130717 0.884441 N\n0.293956 0.869283 0.384441 N\n0.206044 0.369283 0.384441 N\n0.793956 0.630717 0.884441 N\n0.962954 0.430632 0.676388 N\n0.037046 0.569368 0.176388 N\n0.462954 0.069368 0.176388 N\n0.537046 0.930632 0.676388 N\n0.546062 0.322213 0.668665 N\n0.453938 0.677787 0.168665 N\n0.046062 0.177787 0.168665 N\n0.953938 0.822213 0.668665 N\n0.185169 0.676310 0.811531 N\n0.814831 0.323690 0.311531 N\n0.685169 0.823690 0.311531 N\n0.314831 0.176310 0.811531 N\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Y",
"B",
"H",
"N"
],
"chemical_system": "B-H-N-Y",
"density": 1.0202475126895252,
"density_atomic": 0.09754617447636217,
"volume": 1312.1990758439997,
"volume_molar": 6.173630890526939,
"formula_full": "Y4 B12 H96 N16",
"formula_reduced": "YB3(H6N)4",
"formula_anonymous": "AB3C4D24",
"energy": -610.25782508,
"energy_per_atom": -4.7676392584375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -604.48182508,
"band_gap": 4.0868,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.504000Z",
"spacegroup": 33
},
{
"id": "mp-1643099",
"created_at": "2022-09-04T14:41:06.919301Z",
"structure_string": "Li14 Mn10 O24\n1.0\n-0.172865 -0.098249 5.992534\n9.942702 -0.087950 -2.161255\n1.563681 7.436183 -0.952902\nLi Mn O\n14 10 24\ndirect\n0.167990 0.250406 0.167133 Li\n0.166863 0.750163 0.166752 Li\n0.666889 0.250013 0.166695 Li\n0.666679 0.749992 0.166536 Li\n0.171638 0.003063 0.664731 Li\n0.161952 0.497028 0.668715 Li\n0.498240 0.248766 0.504528 Li\n0.511950 0.754195 0.510406 Li\n0.834413 0.251051 0.828808 Li\n0.820294 0.745633 0.822564 Li\n0.004531 0.241929 0.505354 Li\n0.002469 0.743621 0.507107 Li\n0.328555 0.258006 0.828049 Li\n0.330628 0.756498 0.826282 Li\n0.667041 0.998948 0.667443 Mn\n0.995601 0.998432 0.996526 Mn\n0.334641 0.003167 0.336577 Mn\n0.490579 0.499663 0.992483 Mn\n0.844022 0.501714 0.336020 Mn\n0.666476 0.501072 0.665765 Mn\n0.998739 0.496872 0.996930 Mn\n0.337830 0.501573 0.336834 Mn\n0.489404 0.998289 0.997353 Mn\n0.842531 0.000213 0.340585 Mn\n0.804552 0.102791 0.083752 O\n0.846776 0.614313 0.095616 O\n0.528456 0.396987 0.249416 O\n0.486416 0.885553 0.237794 O\n0.348105 0.117892 0.086097 O\n0.346556 0.615473 0.090463 O\n0.985293 0.382131 0.247395 O\n0.986888 0.884464 0.242873 O\n0.181612 0.124446 0.406029 O\n0.144547 0.607716 0.404961 O\n0.151748 0.375606 0.927508 O\n0.189087 0.892427 0.928442 O\n0.687738 0.116305 0.432741 O\n0.688302 0.618076 0.427801 O\n0.645520 0.383682 0.900402 O\n0.645132 0.881876 0.905321 O\n0.509753 0.111963 0.761065 O\n0.507094 0.615708 0.751591 O\n0.823736 0.388049 0.572319 O\n0.826048 0.884236 0.581533 O\n0.966042 0.106289 0.755132 O\n0.965740 0.608268 0.754079 O\n0.367366 0.393689 0.578207 O\n0.367539 0.891753 0.579288 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.88483753677798,
"density_atomic": 0.10896828776776679,
"volume": 440.4951292094962,
"volume_molar": 5.5265076504041115,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.9487253,
"energy_per_atom": -7.0822651104166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.7807253,
"band_gap": 1.2079,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.797000Z",
"spacegroup": 2
},
{
"id": "mp-1218145",
"created_at": "2022-09-04T14:41:06.493685Z",
"structure_string": "Sr2 La2 Ta2 Ni2 O12\n1.0\n-4.003461 0.000001 -4.003464\n-0.000005 -4.003471 -4.003458\n-4.003463 -8.006958 4.003467\nSr La Ta Ni O\n2 2 2 2 12\ndirect\n0.375001 0.249997 0.125003 Sr\n0.874999 0.250002 0.624997 Sr\n0.124999 0.750002 0.374997 La\n0.625001 0.749999 0.875002 La\n0.750000 0.499999 0.250001 Ta\n0.250000 0.500001 0.749999 Ta\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.120515 0.252990 0.373505 O\n0.620515 0.252988 0.873507 O\n0.626495 0.252990 0.373504 O\n0.126497 0.252988 0.873507 O\n0.626495 0.747010 0.373505 O\n0.126496 0.747008 0.873508 O\n0.873504 0.747011 0.126494 O\n0.373505 0.747011 0.626495 O\n0.873504 0.252991 0.126494 O\n0.373505 0.252990 0.626494 O\n0.379485 0.747011 0.126494 O\n0.879484 0.747011 0.626494 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Ta",
"Ni",
"O"
],
"chemical_system": "La-Ni-O-Sr-Ta",
"density": 7.273999370766949,
"density_atomic": 0.0779223044307477,
"volume": 256.66592057444484,
"volume_molar": 7.728391509971433,
"formula_full": "Sr2 La2 Ta2 Ni2 O12",
"formula_reduced": "SrLaTaNiO6",
"formula_anonymous": "ABCDE6",
"energy": -169.60692158,
"energy_per_atom": -8.480346079,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.28092158,
"band_gap": 2.6746,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.862000Z",
"spacegroup": 216
},
{
"id": "mp-23791",
"created_at": "2022-09-04T14:41:06.553021Z",
"structure_string": "B4 H12 O12\n1.0\n6.881065 0.000000 0.000000\n1.268028 6.849567 0.000000\n1.567621 3.248366 5.966556\nB H O\n4 12 12\ndirect\n0.756788 0.552563 0.757604 B\n0.243212 0.447437 0.242396 B\n0.256449 0.779269 0.573816 B\n0.743551 0.220731 0.426184 B\n0.757709 0.244909 0.023829 H\n0.255298 0.045855 0.615943 H\n0.744702 0.954145 0.384057 H\n0.248473 0.471993 0.842087 H\n0.242291 0.755091 0.976171 H\n0.753719 0.594160 0.450019 H\n0.246281 0.405840 0.549981 H\n0.744762 0.820711 0.800840 H\n0.255238 0.179289 0.199160 H\n0.748840 0.179778 0.732668 H\n0.251160 0.820222 0.267332 H\n0.751527 0.528007 0.157913 H\n0.764122 0.324397 0.856687 O\n0.753474 0.680066 0.530645 O\n0.246526 0.319934 0.469355 O\n0.751361 0.653852 0.885521 O\n0.248639 0.346148 0.114479 O\n0.740487 0.094450 0.654021 O\n0.259513 0.905550 0.345979 O\n0.749732 0.448011 0.324428 O\n0.250268 0.551989 0.675572 O\n0.741944 0.120660 0.299026 O\n0.258056 0.879340 0.700974 O\n0.235878 0.675603 0.143313 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"B",
"H",
"O"
],
"chemical_system": "B-H-O",
"density": 1.460451192699211,
"density_atomic": 0.09956702520770841,
"volume": 281.2176013252253,
"volume_molar": 6.048328497750248,
"formula_full": "B4 H12 O12",
"formula_reduced": "B(HO)3",
"formula_anonymous": "AB3C3",
"energy": -178.75198402,
"energy_per_atom": -6.383999429285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.50798402,
"band_gap": 6.0572,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.734000Z",
"spacegroup": 2
},
{
"id": "mp-753352",
"created_at": "2022-09-04T14:40:55.363825Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n5.114944 0.014437 -0.079760\n-2.544874 4.537129 0.031122\n-1.870503 -0.023935 9.737523\nLi Mn O F\n8 4 8 4\ndirect\n0.000009 0.499994 0.000005 Li\n0.500022 0.500002 0.500007 Li\n0.134783 0.818566 0.495163 Li\n0.865276 0.181429 0.504824 Li\n0.299311 0.127916 0.002674 Li\n0.700748 0.872082 0.997330 Li\n0.055063 0.145795 0.252660 Li\n0.944952 0.854208 0.747353 Li\n0.763510 0.504036 0.247659 Mn\n0.410232 0.832560 0.250380 Mn\n0.236430 0.495958 0.752339 Mn\n0.589749 0.167474 0.749622 Mn\n0.060763 0.826477 0.127908 O\n0.939236 0.173536 0.872091 O\n0.315882 0.835656 0.853938 O\n0.684113 0.164354 0.146058 O\n0.128657 0.523076 0.362586 O\n0.871320 0.476928 0.637402 O\n0.238933 0.202184 0.641789 O\n0.761058 0.797815 0.358211 O\n0.553782 0.833408 0.613138 F\n0.446238 0.166600 0.386869 F\n0.620852 0.515052 0.880066 F\n0.379080 0.484896 0.119928 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5267552597187004,
"density_atomic": 0.10635505451761484,
"volume": 225.65923273561998,
"volume_molar": 5.662298597197931,
"formula_full": "Li8 Mn4 O8 F4",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
"energy": -156.88646273999998,
"energy_per_atom": -6.536935947499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.87046274,
"band_gap": 1.0842999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.909000Z",
"spacegroup": 2
},
{
"id": "mp-1035213",
"created_at": "2022-09-04T14:40:55.336614Z",
"structure_string": "Mg14 Zn1 Sn1 O16\n1.0\n8.699746 0.000000 0.000000\n0.000000 8.640462 0.000000\n0.000000 0.000000 4.371347\nMg Zn Sn O\n14 1 1 16\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.240204 0.500000 Mg\n0.000000 0.759796 0.500000 Mg\n0.500000 0.248318 0.500000 Mg\n0.500000 0.751682 0.500000 Mg\n0.251212 0.000000 0.500000 Mg\n0.259278 0.500000 0.500000 Mg\n0.748788 0.000000 0.500000 Mg\n0.740722 0.500000 0.500000 Mg\n0.255443 0.244808 0.000000 Mg\n0.255443 0.755192 -0.000000 Mg\n0.744557 0.244808 -0.000000 Mg\n0.744557 0.755192 -0.000000 Mg\n0.000000 0.000000 -0.000000 Zn\n0.000000 0.500000 -0.000000 Sn\n0.260306 0.000000 0.000000 O\n0.271275 0.500000 -0.000000 O\n0.739694 0.000000 -0.000000 O\n0.728725 0.500000 -0.000000 O\n0.249058 0.250164 0.500000 O\n0.249058 0.749836 0.500000 O\n0.750942 0.250164 0.500000 O\n0.750942 0.749836 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.229895 0.000000 O\n0.000000 0.770105 -0.000000 O\n0.500000 0.247236 -0.000000 O\n0.500000 0.752764 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn-Zn",
"density": 3.943629204403146,
"density_atomic": 0.09738479588720966,
"volume": 328.5933877918906,
"volume_molar": 6.183861356525097,
"formula_full": "Mg14 Zn1 Sn1 O16",
"formula_reduced": "Mg14ZnSnO16",
"formula_anonymous": "ABC14D16",
"energy": -195.5676515,
"energy_per_atom": -6.111489109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.5756515,
"band_gap": 1.4214000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.598000Z",
"spacegroup": 47
},
{
"id": "mp-1183171",
"created_at": "2022-09-04T14:41:06.662811Z",
"structure_string": "Au2 Cl2\n1.0\n2.134513 -3.697085 0.000000\n2.134513 3.697085 0.000000\n0.000000 0.000000 6.959545\nAu Cl\n2 2\ndirect\n0.666667 0.333333 0.499829 Au\n0.333333 0.666667 0.999829 Au\n0.666667 0.333333 0.875169 Cl\n0.333333 0.666667 0.375169 Cl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Au",
"Cl"
],
"chemical_system": "Au-Cl",
"density": 7.0272062748606405,
"density_atomic": 0.03641588832942936,
"volume": 109.84216460174652,
"volume_molar": 16.537124415370172,
"formula_full": "Au2 Cl2",
"formula_reduced": "AuCl",
"formula_anonymous": "AB",
"energy": -10.911214,
"energy_per_atom": -2.7278035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.683214,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.965000Z",
"spacegroup": 186
},
{
"id": "mp-555154",
"created_at": "2022-09-04T14:41:06.675830Z",
"structure_string": "K3 V1 C1 O8\n1.0\n4.701043 4.592019 0.000000\n-4.701043 4.592019 0.000000\n0.000000 3.145431 4.767678\nK V C O\n3 1 1 8\ndirect\n0.405669 0.405669 0.091700 K\n0.081839 0.648224 0.637614 K\n0.648224 0.081839 0.637614 K\n0.998366 0.998366 0.002128 V\n0.661672 0.661672 0.350844 C\n0.753688 0.753688 0.071307 O\n0.105811 0.105811 0.652997 O\n0.249674 0.970009 0.091291 O\n0.767818 0.182005 0.065566 O\n0.182005 0.767818 0.065566 O\n0.496236 0.496236 0.494733 O\n0.755398 0.755398 0.457828 O\n0.970009 0.249674 0.091291 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"K",
"V",
"C",
"O"
],
"chemical_system": "C-K-O-V",
"density": 2.4866033940232475,
"density_atomic": 0.06315511646441668,
"volume": 205.8423881986593,
"volume_molar": 9.535475662360685,
"formula_full": "K3 V1 C1 O8",
"formula_reduced": "K3VCO8",
"formula_anonymous": "ABC3D8",
"energy": -82.6367473,
"energy_per_atom": -6.356672869230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.6487473,
"band_gap": 2.4179,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.244000Z",
"spacegroup": 8
},
{
"id": "mp-1228792",
"created_at": "2022-09-04T14:41:06.711823Z",
"structure_string": "As4 P4 Pt4\n1.0\n5.910585 0.000000 0.000000\n0.000000 5.910585 0.000000\n0.000000 0.000000 5.910585\nAs P Pt\n4 4 4\ndirect\n0.112857 0.887143 0.387143 As\n0.887143 0.387143 0.112857 As\n0.387143 0.112857 0.887143 As\n0.612857 0.612857 0.612857 As\n0.885396 0.114604 0.614604 P\n0.114604 0.614604 0.885396 P\n0.614604 0.885396 0.114604 P\n0.385396 0.385396 0.385396 P\n0.490859 0.509141 0.009141 Pt\n0.509141 0.009141 0.490859 Pt\n0.009141 0.490859 0.509141 Pt\n0.990859 0.990859 0.990859 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"As",
"P",
"Pt"
],
"chemical_system": "As-P-Pt",
"density": 9.681762037872932,
"density_atomic": 0.05811521437510807,
"volume": 206.4863758833495,
"volume_molar": 10.362416838265,
"formula_full": "As4 P4 Pt4",
"formula_reduced": "AsPPt",
"formula_anonymous": "ABC",
"energy": -71.57002727,
"energy_per_atom": -5.964168939166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.57002727,
"band_gap": 0.7984,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.287000Z",
"spacegroup": 198
},
{
"id": "mp-1196190",
"created_at": "2022-09-04T14:40:55.280369Z",
"structure_string": "K2 H50 C26 N4 O16\n1.0\n14.716882 0.000000 0.000000\n0.000000 8.615680 0.000000\n0.000000 1.897168 8.431213\nK H C N O\n2 50 26 4 16\ndirect\n0.247408 0.821291 0.261929 K\n0.752592 0.821291 0.761929 K\n0.264131 0.725401 0.702322 H\n0.735869 0.725401 0.202322 H\n0.517967 0.817521 0.321932 H\n0.482033 0.817521 0.821932 H\n0.554315 0.793568 0.130994 H\n0.445685 0.793568 0.630994 H\n0.432212 0.586042 0.138815 H\n0.567788 0.586042 0.638815 H\n0.519184 0.533683 0.286960 H\n0.480816 0.533683 0.786960 H\n0.412934 0.350322 0.454652 H\n0.587066 0.350322 0.954652 H\n0.334005 0.402600 0.293895 H\n0.665995 0.402600 0.793895 H\n0.262837 0.293666 0.559632 H\n0.737163 0.293666 0.059632 H\n0.303252 0.464939 0.626399 H\n0.696748 0.464939 0.126399 H\n0.144229 0.540663 0.654798 H\n0.855771 0.540663 0.154798 H\n0.107289 0.371515 0.582355 H\n0.892711 0.371515 0.082355 H\n0.038528 0.557271 0.344199 H\n0.961472 0.557271 0.844199 H\n0.988683 0.573103 0.528967 H\n0.011317 0.573103 0.028967 H\n0.943810 0.850096 0.426247 H\n0.056190 0.850096 0.926247 H\n0.983840 0.825614 0.237786 H\n0.016160 0.825614 0.737786 H\n0.979381 0.109684 0.272837 H\n0.020619 0.109684 0.772837 H\n0.065930 0.058706 0.422168 H\n0.934070 0.058706 0.922168 H\n0.164417 0.244526 0.262081 H\n0.835583 0.244526 0.762081 H\n0.085212 0.291745 0.100674 H\n0.914788 0.291745 0.600674 H\n0.197756 0.165026 0.937458 H\n0.802244 0.165026 0.437458 H\n0.233702 0.346958 0.990119 H\n0.766298 0.346958 0.490119 H\n0.394142 0.273722 0.979728 H\n0.605858 0.273722 0.479728 H\n0.354253 0.104064 0.909892 H\n0.645747 0.104064 0.409892 H\n0.511083 0.071289 0.035630 H\n0.488917 0.071289 0.535630 H\n0.460761 0.087341 0.220120 H\n0.539239 0.087341 0.720120 H\n0.495260 0.784004 0.211656 C\n0.504740 0.784004 0.711656 C\n0.461183 0.614708 0.247453 C\n0.538817 0.614708 0.747453 C\n0.358491 0.434815 0.403561 C\n0.641509 0.434815 0.903561 C\n0.281716 0.420458 0.521199 C\n0.718284 0.420458 0.021199 C\n0.128334 0.497704 0.546078 C\n0.871666 0.497704 0.046078 C\n0.051573 0.594567 0.457006 C\n0.948427 0.594567 0.957006 C\n0.004249 0.860068 0.348948 C\n0.995751 0.860068 0.848948 C\n0.037621 0.029660 0.313286 C\n0.962379 0.029660 0.813286 C\n0.140067 0.209049 0.153830 C\n0.859933 0.209049 0.653830 C\n0.217130 0.219974 0.037050 C\n0.782870 0.219974 0.537050 C\n0.371688 0.148177 0.017171 C\n0.628312 0.148177 0.517171 C\n0.448004 0.050592 0.107009 C\n0.551996 0.050592 0.607009 C\n0.252198 0.823956 0.762656 C\n0.747802 0.823956 0.262656 C\n0.238407 0.797680 0.920201 N\n0.761593 0.797680 0.420201 N\n0.251697 0.977186 0.682363 N\n0.748303 0.977186 0.182363 N\n0.423742 0.886323 0.138067 O\n0.576258 0.886323 0.638067 O\n0.393271 0.594062 0.368433 O\n0.606729 0.594062 0.868433 O\n0.206121 0.511972 0.445971 O\n0.793879 0.511972 0.945971 O\n0.075641 0.758683 0.425612 O\n0.924359 0.758683 0.925612 O\n0.105856 0.049631 0.193060 O\n0.894144 0.049631 0.693060 O\n0.294295 0.138305 0.117957 O\n0.705705 0.138305 0.617957 O\n0.240119 0.651293 0.995447 O\n0.759881 0.651293 0.495447 O\n0.266357 0.999273 0.532797 O\n0.733643 0.999273 0.032797 O\n",
"nsites": 98,
"nelements": 5,
"elements": [
"K",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-K-N-O",
"density": 1.1694579764112198,
"density_atomic": 0.09167072089379939,
"volume": 1069.0436275016652,
"volume_molar": 6.5693175544857505,
"formula_full": "K2 H50 C26 N4 O16",
"formula_reduced": "KH25C13(NO4)2",
"formula_anonymous": "AB2C8D13E25",
"energy": -567.59182763,
"energy_per_atom": -5.791753343163266,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -555.15582763,
"band_gap": 1.2326,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.350000Z",
"spacegroup": 7
},
{
"id": "mp-1222518",
"created_at": "2022-09-04T14:43:17.416034Z",
"structure_string": "Li4 Te4 H20 O24\n1.0\n7.614819 0.000000 0.000000\n0.000000 7.698191 0.000000\n0.000000 7.696519 7.699832\nLi Te H O\n4 4 20 24\ndirect\n0.998857 0.508604 0.989011 Li\n0.001143 0.508604 0.489011 Li\n0.502424 0.012361 0.497836 Li\n0.497576 0.012361 0.997836 Li\n0.496691 0.490524 0.998276 Te\n0.503309 0.490524 0.498276 Te\n0.993892 0.987814 0.512121 Te\n0.006108 0.987814 0.012121 Te\n0.261931 0.779311 0.936259 H\n0.255466 0.218016 0.566696 H\n0.761073 0.150518 0.285327 H\n0.756375 0.850046 0.216164 H\n0.744534 0.218016 0.066696 H\n0.738069 0.779311 0.436259 H\n0.243625 0.850046 0.716164 H\n0.238927 0.150518 0.785327 H\n0.283586 0.255792 0.240462 H\n0.280526 0.740073 0.265592 H\n0.778339 0.238903 0.501920 H\n0.785909 0.773144 0.992820 H\n0.719474 0.740073 0.765592 H\n0.716414 0.255792 0.740462 H\n0.214091 0.773144 0.492820 H\n0.221661 0.238903 0.001920 H\n0.561036 0.530171 0.203723 H\n0.060851 0.437984 0.265875 H\n0.438964 0.530171 0.703723 H\n0.939149 0.437984 0.765875 H\n0.410136 0.224237 0.237272 O\n0.408276 0.775078 0.269945 O\n0.907354 0.199482 0.538058 O\n0.911079 0.815907 0.954350 O\n0.591724 0.775078 0.769945 O\n0.589864 0.224237 0.737272 O\n0.088921 0.815907 0.454350 O\n0.092646 0.199482 0.038058 O\n0.265290 0.658626 0.925432 O\n0.265405 0.338664 0.577403 O\n0.764138 0.007627 0.416708 O\n0.766563 0.991533 0.084831 O\n0.734595 0.338664 0.077403 O\n0.734710 0.658626 0.425432 O\n0.233437 0.991533 0.584831 O\n0.235862 0.007627 0.916708 O\n0.569272 0.655255 0.072069 O\n0.574939 0.337095 0.428951 O\n0.067891 0.298850 0.273269 O\n0.076486 0.694384 0.234633 O\n0.425061 0.337095 0.928951 O\n0.430728 0.655255 0.572069 O\n0.923514 0.694384 0.734633 O\n0.932109 0.298850 0.773269 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Te",
"H",
"O"
],
"chemical_system": "H-Li-O-Te",
"density": 3.4666711275752604,
"density_atomic": 0.11520566285063749,
"volume": 451.36670119607976,
"volume_molar": 5.227295786499332,
"formula_full": "Li4 Te4 H20 O24",
"formula_reduced": "LiTeH5O6",
"formula_anonymous": "ABC5D6",
"energy": -282.83102387,
"energy_per_atom": -5.4390581513461544,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.34302387,
"band_gap": 2.9304,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.983000Z",
"spacegroup": 7
},
{
"id": "mp-588",
"created_at": "2022-09-04T14:43:21.689742Z",
"structure_string": "Ga2 F6\n1.0\n4.659763 -2.544844 0.000000\n4.659763 2.544844 0.000000\n3.269943 0.000000 4.182952\nGa F\n2 6\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.641023 0.250000 0.858977 F\n0.858977 0.641023 0.250000 F\n0.750000 0.141023 0.358977 F\n0.141023 0.358977 0.750000 F\n0.358977 0.750000 0.141023 F\n0.250000 0.858977 0.641023 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ga",
"F"
],
"chemical_system": "F-Ga",
"density": 4.242093640166223,
"density_atomic": 0.08064029663187446,
"volume": 99.20598428004621,
"volume_molar": 7.46790501960982,
"formula_full": "Ga2 F6",
"formula_reduced": "GaF3",
"formula_anonymous": "AB3",
"energy": -40.96061539,
"energy_per_atom": -5.12007692375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.18861539,
"band_gap": 4.7051,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.428000Z",
"spacegroup": 167
}
]
}