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_theoretical&page=13",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=11",
"results": [
{
"id": "mp-29209",
"created_at": "2022-09-04T14:40:29.966925Z",
"structure_string": "Ba1 Mg2 Bi2\n1.0\n2.466301 -4.271759 0.000000\n2.466301 4.271759 0.000000\n0.000000 0.000000 8.349353\nBa Mg Bi\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.377161 Mg\n0.333333 0.666667 0.622839 Mg\n0.333333 0.666667 0.264093 Bi\n0.666667 0.333333 0.735907 Bi\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Bi"
],
"chemical_system": "Ba-Bi-Mg",
"density": 5.700026887750654,
"density_atomic": 0.028420673386855867,
"volume": 175.92827347688478,
"volume_molar": 21.189296530831495,
"formula_full": "Ba1 Mg2 Bi2",
"formula_reduced": "Ba(MgBi)2",
"formula_anonymous": "AB2C2",
"energy": -15.92034613,
"energy_per_atom": -3.184069226,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.92034613,
"band_gap": 0.5091000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009141,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.967000Z",
"spacegroup": 164
},
{
"id": "mp-759408",
"created_at": "2022-09-04T14:40:28.241408Z",
"structure_string": "Ag2 H16 C8 N16 F2\n1.0\n6.208285 0.000000 0.000000\n-1.029586 7.665468 0.000000\n-1.335938 -0.705790 9.721952\nAg H C N F\n2 16 8 16 2\ndirect\n0.133399 0.358134 0.924821 Ag\n0.866600 0.641866 0.075179 Ag\n0.045031 0.272646 0.561965 H\n0.110781 0.485117 0.630917 H\n0.208965 0.860974 0.621435 H\n0.081467 0.010169 0.303189 H\n0.102358 0.995659 0.125961 H\n0.363240 0.742577 0.736001 H\n0.323611 0.112523 0.528936 H\n0.403079 0.811660 0.404238 H\n0.596921 0.188340 0.595762 H\n0.676389 0.887477 0.471064 H\n0.636760 0.257423 0.263999 H\n0.897642 0.004341 0.874039 H\n0.918533 0.989831 0.696811 H\n0.791035 0.139026 0.378565 H\n0.889219 0.514883 0.369083 H\n0.954969 0.727354 0.438035 H\n0.141319 0.871557 0.822703 C\n0.390824 0.782102 0.987222 C\n0.303013 0.520874 0.250559 C\n0.371671 0.361662 0.618620 C\n0.628329 0.638338 0.381380 C\n0.696987 0.479126 0.749441 C\n0.609176 0.217898 0.012778 C\n0.858681 0.128443 0.177297 C\n0.201984 0.836170 0.955593 N\n0.250705 0.827198 0.720932 N\n0.161036 0.383575 0.579968 N\n0.034318 0.046924 0.205128 N\n0.126755 0.529429 0.189985 N\n0.438858 0.264665 0.977012 N\n0.505568 0.499913 0.689529 N\n0.434757 0.208966 0.586169 N\n0.565243 0.791034 0.413831 N\n0.494432 0.500087 0.310471 N\n0.561142 0.735335 0.022988 N\n0.873245 0.470571 0.810015 N\n0.965682 0.953076 0.794872 N\n0.838964 0.616425 0.420032 N\n0.749295 0.172802 0.279068 N\n0.798016 0.163830 0.044407 N\n0.173301 0.904820 0.447479 F\n0.826699 0.095180 0.552521 F\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Ag",
"H",
"C",
"N",
"F"
],
"chemical_system": "Ag-C-F-H-N",
"density": 2.117758147741158,
"density_atomic": 0.09510183206684374,
"volume": 462.66195975145826,
"volume_molar": 6.332307831638037,
"formula_full": "Ag2 H16 C8 N16 F2",
"formula_reduced": "AgH8C4N8F",
"formula_anonymous": "ABC4D8E8",
"energy": -287.16146706,
"energy_per_atom": -6.526396978636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.46146706,
"band_gap": 3.5781,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025187,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.773000Z",
"spacegroup": 2
},
{
"id": "mp-1201200",
"created_at": "2022-09-04T14:40:28.143952Z",
"structure_string": "Mn1 H20 C2 S2 N6 O12\n1.0\n6.444388 0.000000 0.000000\n-2.168262 -6.103459 0.000000\n-1.055373 0.306047 -10.083863\nMn H C S N O\n1 20 2 2 6 12\ndirect\n0.500000 0.500000 0.500000 Mn\n0.675839 0.931312 0.612016 H\n0.324161 0.068688 0.387984 H\n0.414024 0.870925 0.611257 H\n0.585976 0.129075 0.388743 H\n0.883006 0.408534 0.628475 H\n0.116994 0.591466 0.371525 H\n0.945817 0.670379 0.622283 H\n0.054183 0.329621 0.377717 H\n0.808331 0.171559 0.843854 H\n0.191669 0.828441 0.156146 H\n0.759665 0.035696 0.993743 H\n0.240335 0.964304 0.006257 H\n0.683028 0.456066 0.171265 H\n0.316972 0.543934 0.828735 H\n0.724209 0.203484 0.179306 H\n0.275791 0.796516 0.820694 H\n0.746484 0.521443 0.828243 H\n0.253516 0.478557 0.171757 H\n0.746716 0.651173 0.981876 H\n0.253284 0.348827 0.018124 H\n0.730517 0.334679 0.994254 C\n0.269483 0.665321 0.005746 C\n0.838300 0.858939 0.283698 S\n0.161700 0.141061 0.716302 S\n0.746417 0.158804 0.933547 N\n0.253583 0.841196 0.066453 N\n0.701454 0.326836 0.123122 N\n0.298546 0.673164 0.876878 N\n0.737825 0.515469 0.927996 N\n0.262175 0.484531 0.072004 N\n0.532234 0.811451 0.595315 O\n0.467766 0.188549 0.404685 O\n0.821241 0.529913 0.621601 O\n0.178759 0.470087 0.378399 O\n0.794559 0.855421 0.136919 O\n0.205441 0.144579 0.863081 O\n0.824319 0.065921 0.341224 O\n0.175681 0.934079 0.658776 O\n0.670755 0.663205 0.334408 O\n0.329245 0.336795 0.665592 O\n0.065415 0.846127 0.322433 O\n0.934585 0.153873 0.677567 O\n",
"nsites": 43,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O-S",
"density": 1.8391074789746338,
"density_atomic": 0.10841361027015846,
"volume": 396.62916761878216,
"volume_molar": 5.554782969585907,
"formula_full": "Mn1 H20 C2 S2 N6 O12",
"formula_reduced": "MnH20C2S2(NO2)6",
"formula_anonymous": "AB2C2D6E12F20",
"energy": -260.16341813,
"energy_per_atom": -6.0503120495348846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.08541813,
"band_gap": 4.7606,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0019675,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.566000Z",
"spacegroup": 2
},
{
"id": "mp-1196999",
"created_at": "2022-09-04T14:40:28.486928Z",
"structure_string": "Y42 Rh28\n1.0\n-5.659211 5.659211 12.691441\n5.659211 -5.659211 12.691441\n5.659211 5.659211 -12.691441\nY Rh\n42 28\ndirect\n0.250000 0.750000 0.500000 Y\n0.750000 0.250000 0.500000 Y\n0.387947 0.887947 0.500000 Y\n0.887947 0.387947 0.500000 Y\n0.612053 0.112053 0.500000 Y\n0.112053 0.612053 0.500000 Y\n0.849569 0.349569 0.199139 Y\n0.150431 0.650431 0.800861 Y\n0.349569 0.150431 0.500000 Y\n0.650431 0.849569 0.500000 Y\n0.386534 0.517223 0.290159 Y\n0.227064 0.096375 0.709841 Y\n0.886534 0.596375 0.869312 Y\n0.727064 0.017223 0.130688 Y\n0.096375 0.386534 0.869312 Y\n0.517223 0.227064 0.130688 Y\n0.017223 0.886534 0.290159 Y\n0.596375 0.727064 0.709841 Y\n0.613466 0.482777 0.709841 Y\n0.772936 0.903625 0.290159 Y\n0.113466 0.403625 0.130688 Y\n0.272936 0.982777 0.869312 Y\n0.903625 0.613466 0.130688 Y\n0.482777 0.772936 0.869312 Y\n0.982777 0.113466 0.709841 Y\n0.403625 0.272936 0.290159 Y\n0.632358 0.504489 0.279458 Y\n0.225031 0.352900 0.720542 Y\n0.132358 0.852900 0.127869 Y\n0.725031 0.004489 0.872131 Y\n0.352900 0.632358 0.127869 Y\n0.504489 0.225031 0.872131 Y\n0.004489 0.132358 0.279458 Y\n0.852900 0.725031 0.720542 Y\n0.367642 0.495511 0.720542 Y\n0.774969 0.647100 0.279458 Y\n0.867642 0.147100 0.872131 Y\n0.274969 0.995511 0.127869 Y\n0.647100 0.367642 0.872131 Y\n0.495511 0.774969 0.127869 Y\n0.995511 0.867642 0.720542 Y\n0.147100 0.274969 0.279458 Y\n0.250000 0.250000 0.000000 Rh\n0.750000 0.750000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.000000 Rh\n0.366431 0.366431 0.000000 Rh\n0.866431 0.866431 0.000000 Rh\n0.633569 0.633569 0.000000 Rh\n0.133569 0.133569 0.000000 Rh\n0.596305 0.096305 0.692609 Rh\n0.403695 0.903695 0.307391 Rh\n0.096305 0.403695 0.500000 Rh\n0.903695 0.596305 0.500000 Rh\n0.466026 0.966026 0.809504 Rh\n0.156522 0.656522 0.190496 Rh\n0.966026 0.156522 0.500000 Rh\n0.656522 0.466026 0.500000 Rh\n0.533974 0.033974 0.190496 Rh\n0.843478 0.343478 0.809504 Rh\n0.033974 0.843478 0.500000 Rh\n0.343478 0.533974 0.500000 Rh\n0.714559 0.214559 0.141689 Rh\n0.072869 0.572869 0.858311 Rh\n0.214559 0.072869 0.500000 Rh\n0.572869 0.714559 0.500000 Rh\n0.285441 0.785441 0.858311 Rh\n0.927131 0.427131 0.141689 Rh\n0.785441 0.927131 0.500000 Rh\n0.427131 0.285441 0.500000 Rh\n",
"nsites": 70,
"nelements": 2,
"elements": [
"Y",
"Rh"
],
"chemical_system": "Rh-Y",
"density": 6.75651098126279,
"density_atomic": 0.043054181794635875,
"volume": 1625.8583273953034,
"volume_molar": 13.987353861989547,
"formula_full": "Y42 Rh28",
"formula_reduced": "Y3Rh2",
"formula_anonymous": "A2B3",
"energy": -529.29824071,
"energy_per_atom": -7.561403438714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.29824071,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0347888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.165000Z",
"spacegroup": 140
},
{
"id": "mp-644307",
"created_at": "2022-09-04T14:40:28.474384Z",
"structure_string": "Ca4 H16 N8\n1.0\n7.328605 0.000000 0.000000\n0.000000 6.308532 0.000000\n0.000000 2.112017 5.999458\nCa H N\n4 16 8\ndirect\n0.379133 0.995688 0.750952 Ca\n0.879133 0.504312 0.249048 Ca\n0.620867 0.004312 0.249048 Ca\n0.120867 0.495688 0.750952 Ca\n0.028277 0.876539 0.933913 H\n0.528277 0.623461 0.066087 H\n0.971723 0.123461 0.066087 H\n0.471723 0.376539 0.933913 H\n0.181319 0.751879 0.117819 H\n0.681319 0.748121 0.882181 H\n0.818681 0.248121 0.882181 H\n0.318681 0.251879 0.117819 H\n0.229645 0.334465 0.372386 H\n0.729645 0.165535 0.627614 H\n0.770355 0.665535 0.627614 H\n0.270355 0.834465 0.372386 H\n0.088188 0.128406 0.467286 H\n0.588188 0.371594 0.532714 H\n0.911812 0.871594 0.532714 H\n0.411812 0.628406 0.467286 H\n0.119056 0.744654 0.975530 N\n0.619056 0.755346 0.024470 N\n0.880944 0.255346 0.024470 N\n0.380944 0.244654 0.975530 N\n0.137032 0.268232 0.498592 N\n0.637032 0.231768 0.501408 N\n0.862968 0.731768 0.501408 N\n0.362968 0.768232 0.498592 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"H",
"N"
],
"chemical_system": "Ca-H-N",
"density": 1.727118726773357,
"density_atomic": 0.10094769086405586,
"volume": 277.3713768025364,
"volume_molar": 5.965605263928118,
"formula_full": "Ca4 H16 N8",
"formula_reduced": "Ca(H2N)2",
"formula_anonymous": "AB2C4",
"energy": -148.66255968000002,
"energy_per_atom": -5.309377131428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.77455968,
"band_gap": 2.6985,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.902000Z",
"spacegroup": 14
},
{
"id": "mp-5652",
"created_at": "2022-09-04T14:40:28.261230Z",
"structure_string": "Y2 Si2 O7\n1.0\n4.545560 3.466461 0.000000\n-4.545560 3.466461 0.000000\n0.000000 0.986905 4.685797\nY Si O\n2 2 7\ndirect\n0.307435 0.692565 0.000000 Y\n0.692565 0.307435 0.000000 Y\n0.782661 0.782661 0.411323 Si\n0.217339 0.217339 0.588677 Si\n0.383371 0.085767 0.778979 O\n0.914233 0.616629 0.221021 O\n0.616629 0.914233 0.221021 O\n0.085767 0.383371 0.778979 O\n0.000000 0.000000 0.500000 O\n0.380116 0.380116 0.287167 O\n0.619884 0.619884 0.712833 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Y",
"Si",
"O"
],
"chemical_system": "O-Si-Y",
"density": 3.8905502599701323,
"density_atomic": 0.07449129191045278,
"volume": 147.66826722811146,
"volume_molar": 8.084355373027112,
"formula_full": "Y2 Si2 O7",
"formula_reduced": "Y2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -98.74293856,
"energy_per_atom": -8.976630778181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.93393856,
"band_gap": 4.6037,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.880000Z",
"spacegroup": 12
},
{
"id": "mp-31069",
"created_at": "2022-09-04T14:40:28.089956Z",
"structure_string": "P4 Pb16 O26\n1.0\n5.239094 5.456268 0.000000\n-5.239094 5.456268 0.000000\n0.000000 2.092447 14.540555\nP Pb O\n4 16 26\ndirect\n0.252518 0.747482 0.500000 P\n0.747482 0.252518 0.500000 P\n0.158887 0.158887 0.900163 P\n0.841113 0.841113 0.099837 P\n0.074478 0.545221 0.296502 Pb\n0.454779 0.925522 0.703498 Pb\n0.925522 0.454779 0.703498 Pb\n0.545221 0.074478 0.296502 Pb\n0.154287 0.675670 0.905665 Pb\n0.324330 0.845713 0.094335 Pb\n0.845713 0.324330 0.094335 Pb\n0.675670 0.154287 0.905665 Pb\n0.432481 0.432481 0.715557 Pb\n0.567519 0.567519 0.284443 Pb\n0.734304 0.734304 0.512993 Pb\n0.265696 0.265696 0.487007 Pb\n0.332696 0.332696 0.115786 Pb\n0.667304 0.667304 0.884214 Pb\n0.928023 0.928023 0.694547 Pb\n0.071977 0.071977 0.305453 Pb\n0.926071 0.263055 0.436710 O\n0.736945 0.073929 0.563290 O\n0.073929 0.736945 0.563290 O\n0.263055 0.926071 0.436710 O\n0.299378 0.299378 0.860311 O\n0.700622 0.700622 0.139689 O\n0.023345 0.779045 0.136588 O\n0.220955 0.976655 0.863412 O\n0.976655 0.220955 0.863412 O\n0.779045 0.023345 0.136588 O\n0.146247 0.146247 0.006836 O\n0.853753 0.853753 0.993164 O\n0.326600 0.609436 0.207045 O\n0.390564 0.673400 0.792955 O\n0.673400 0.390564 0.792955 O\n0.609436 0.326600 0.207045 O\n0.727219 0.727219 0.663219 O\n0.272781 0.272781 0.336781 O\n0.267921 0.588295 0.438396 O\n0.411705 0.732079 0.561604 O\n0.329687 0.046513 0.195087 O\n0.953487 0.670313 0.804913 O\n0.670313 0.953487 0.804913 O\n0.046513 0.329687 0.195087 O\n0.588295 0.267921 0.438396 O\n0.732079 0.411705 0.561604 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb",
"density": 7.700511373068632,
"density_atomic": 0.055334369796800904,
"volume": 831.309729719908,
"volume_molar": 10.883183059849657,
"formula_full": "P4 Pb16 O26",
"formula_reduced": "P2Pb8O13",
"formula_anonymous": "A2B8C13",
"energy": -299.6828052,
"energy_per_atom": -6.5148435913043485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.8208052,
"band_gap": 2.0642,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032303,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.688000Z",
"spacegroup": 12
},
{
"id": "mp-1200999",
"created_at": "2022-09-04T14:40:28.691560Z",
"structure_string": "Pr8 Fe8 Sb24\n1.0\n6.183377 0.000000 0.000000\n0.000000 12.186885 0.000000\n0.000000 0.000000 12.888024\nPr Fe Sb\n8 8 24\ndirect\n0.250000 0.500000 0.702758 Pr\n0.750000 0.000000 0.297242 Pr\n0.750000 0.500000 0.297242 Pr\n0.250000 0.000000 0.702758 Pr\n0.223529 0.250000 0.303376 Pr\n0.776471 0.750000 0.696624 Pr\n0.276471 0.750000 0.303376 Pr\n0.723529 0.250000 0.696624 Pr\n0.463068 0.361918 0.098925 Fe\n0.536932 0.861918 0.901075 Fe\n0.036932 0.638082 0.098925 Fe\n0.963068 0.138082 0.901075 Fe\n0.536932 0.638082 0.901075 Fe\n0.463068 0.138082 0.098925 Fe\n0.963068 0.361918 0.901075 Fe\n0.036932 0.861918 0.098925 Fe\n0.250000 0.500000 0.972211 Sb\n0.750000 0.000000 0.027789 Sb\n0.750000 0.500000 0.027789 Sb\n0.250000 0.000000 0.972211 Sb\n0.232496 0.250000 0.787570 Sb\n0.767504 0.750000 0.212430 Sb\n0.267504 0.750000 0.787570 Sb\n0.732496 0.250000 0.212430 Sb\n0.986946 0.376144 0.502705 Sb\n0.013054 0.876144 0.497295 Sb\n0.513054 0.623856 0.502705 Sb\n0.486946 0.123856 0.497295 Sb\n0.013054 0.623856 0.497295 Sb\n0.986946 0.123856 0.502705 Sb\n0.486946 0.376144 0.497295 Sb\n0.513054 0.876144 0.502705 Sb\n0.250000 0.500000 0.215302 Sb\n0.750000 0.000000 0.784698 Sb\n0.750000 0.500000 0.784698 Sb\n0.250000 0.000000 0.215302 Sb\n0.613435 0.250000 0.943452 Sb\n0.386565 0.750000 0.056548 Sb\n0.886565 0.750000 0.943452 Sb\n0.113435 0.250000 0.056548 Sb\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Fe",
"Sb"
],
"chemical_system": "Fe-Pr-Sb",
"density": 7.687689864137624,
"density_atomic": 0.04118653115353804,
"volume": 971.1912821908986,
"volume_molar": 14.621626515596182,
"formula_full": "Pr8 Fe8 Sb24",
"formula_reduced": "PrFeSb3",
"formula_anonymous": "ABC3",
"energy": -229.24679917,
"energy_per_atom": -5.73116997925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.63879917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0479825,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.289000Z",
"spacegroup": 57
},
{
"id": "mp-510409",
"created_at": "2022-09-04T14:40:28.704202Z",
"structure_string": "Ti4 Si4 Ni4\n1.0\n3.657189 0.000000 0.000000\n0.000000 6.147024 0.000000\n0.000000 0.000000 7.015426\nTi Si Ni\n4 4 4\ndirect\n0.250000 0.522660 0.319331 Ti\n0.750000 0.977340 0.819331 Ti\n0.750000 0.477340 0.680669 Ti\n0.250000 0.022660 0.180669 Ti\n0.750000 0.733908 0.122140 Si\n0.250000 0.266092 0.877860 Si\n0.250000 0.766092 0.622140 Si\n0.750000 0.233908 0.377860 Si\n0.750000 0.358706 0.060120 Ni\n0.750000 0.858706 0.439880 Ni\n0.250000 0.641294 0.939880 Ni\n0.250000 0.141294 0.560120 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ti",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Ti",
"density": 5.670689405645243,
"density_atomic": 0.07608777501321123,
"volume": 157.7125891500497,
"volume_molar": 7.9147284290470665,
"formula_full": "Ti4 Si4 Ni4",
"formula_reduced": "TiSiNi",
"formula_anonymous": "ABC",
"energy": -86.26053325999999,
"energy_per_atom": -7.188377771666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.54453326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.19e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.488000Z",
"spacegroup": 62
},
{
"id": "mp-19421",
"created_at": "2022-09-04T14:40:28.514801Z",
"structure_string": "Fe2 W2 O8\n1.0\n4.820166 0.036365 0.000579\n0.038615 5.115202 0.000313\n0.000705 0.000328 5.769494\nFe W O\n2 2 8\ndirect\n0.499984 0.749987 0.334004 Fe\n0.499978 0.250010 0.665965 Fe\n0.000007 0.250015 0.172822 W\n0.999993 0.750029 0.827185 W\n0.744449 0.393125 0.373506 O\n0.255449 0.106742 0.373395 O\n0.255550 0.606864 0.626535 O\n0.744548 0.893203 0.626572 O\n0.788794 0.433205 0.890021 O\n0.211253 0.066834 0.889940 O\n0.788790 0.933193 0.110044 O\n0.211206 0.566792 0.110013 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Fe",
"W",
"O"
],
"chemical_system": "Fe-O-W",
"density": 7.090244883857488,
"density_atomic": 0.08436134186459543,
"volume": 142.24524805758372,
"volume_molar": 7.138507552032382,
"formula_full": "Fe2 W2 O8",
"formula_reduced": "FeWO4",
"formula_anonymous": "ABC4",
"energy": -106.71235199999998,
"energy_per_atom": -8.892695999999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.828352,
"band_gap": 2.401,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9997542,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.805000Z",
"spacegroup": 13
},
{
"id": "mp-558259",
"created_at": "2022-09-04T14:40:28.258379Z",
"structure_string": "Pr6 Si4 S16 I2\n1.0\n3.957365 8.050777 0.000000\n-3.957365 8.050777 0.000000\n0.000000 1.533045 10.828040\nPr Si S I\n6 4 16 2\ndirect\n0.923759 0.678530 0.181389 Pr\n0.597859 0.402141 0.250000 Pr\n0.076241 0.321470 0.818611 Pr\n0.321470 0.076241 0.318611 Pr\n0.678530 0.923759 0.681389 Pr\n0.402141 0.597859 0.750000 Pr\n0.696677 0.622748 0.470596 Si\n0.377252 0.303323 0.029404 Si\n0.303323 0.377252 0.529404 Si\n0.622748 0.696677 0.970596 Si\n0.149569 0.287835 0.085827 S\n0.721961 0.415083 0.957257 S\n0.712165 0.850431 0.414173 S\n0.550723 0.748491 0.161314 S\n0.110523 0.599502 0.647406 S\n0.400498 0.889477 0.852594 S\n0.278039 0.584917 0.042743 S\n0.850431 0.712165 0.914173 S\n0.748491 0.550723 0.661314 S\n0.251509 0.449277 0.338686 S\n0.889477 0.400498 0.352594 S\n0.415083 0.721961 0.457257 S\n0.449277 0.251509 0.838686 S\n0.599502 0.110523 0.147406 S\n0.584917 0.278039 0.542743 S\n0.287835 0.149569 0.585827 S\n0.986616 0.013384 0.750000 I\n0.013384 0.986616 0.250000 I\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Pr",
"Si",
"S",
"I"
],
"chemical_system": "I-Pr-S-Si",
"density": 4.150715851246244,
"density_atomic": 0.04058207775203128,
"volume": 689.9597445721837,
"volume_molar": 14.839409644811916,
"formula_full": "Pr6 Si4 S16 I2",
"formula_reduced": "Pr3Si2S8I",
"formula_anonymous": "AB2C3D8",
"energy": -169.12502631,
"energy_per_atom": -6.040179511071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.31902631,
"band_gap": 2.5715,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001709,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.675000Z",
"spacegroup": 15
},
{
"id": "mp-31128",
"created_at": "2022-09-04T14:40:29.268481Z",
"structure_string": "La12 Mo16 O66\n1.0\n12.152454 0.000000 0.000000\n0.000000 10.875111 0.000000\n0.000000 5.247337 10.738311\nLa Mo O\n12 16 66\ndirect\n0.999340 0.160388 0.885122 La\n0.499340 0.839612 0.114878 La\n0.250873 0.432090 0.875523 La\n0.750873 0.567910 0.124477 La\n0.007792 0.717529 0.890605 La\n0.507792 0.282471 0.109395 La\n0.500986 0.052873 0.658183 La\n0.000986 0.947127 0.341817 La\n0.754870 0.323818 0.612974 La\n0.254870 0.676182 0.387026 La\n0.754944 0.805201 0.634322 La\n0.254944 0.194799 0.365678 La\n0.509859 0.182404 0.872091 Mo\n0.009859 0.817596 0.127909 Mo\n0.766483 0.434647 0.876431 Mo\n0.266483 0.565353 0.123569 Mo\n0.512706 0.670256 0.882215 Mo\n0.012706 0.329744 0.117785 Mo\n0.783560 0.935908 0.874898 Mo\n0.283560 0.064092 0.125102 Mo\n0.993476 0.072614 0.601542 Mo\n0.493476 0.927386 0.398458 Mo\n0.246506 0.303364 0.631421 Mo\n0.746506 0.696636 0.368579 Mo\n0.002917 0.563882 0.635506 Mo\n0.502917 0.436118 0.364494 Mo\n0.243730 0.824340 0.623466 Mo\n0.743730 0.175660 0.376534 Mo\n0.612876 0.220200 0.960510 O\n0.112876 0.779800 0.039490 O\n0.401734 0.305885 0.840232 O\n0.901734 0.694115 0.159768 O\n0.576069 0.225567 0.719756 O\n0.076069 0.774433 0.280244 O\n0.484434 0.004734 0.894094 O\n0.984434 0.995266 0.105906 O\n0.682643 0.441194 0.003684 O\n0.182643 0.558806 0.996316 O\n0.848396 0.590781 0.799733 O\n0.348396 0.409219 0.200267 O\n0.697098 0.426959 0.749009 O\n0.197098 0.573041 0.250991 O\n0.859631 0.295057 0.943908 O\n0.359631 0.704943 0.056092 O\n0.080484 0.308436 0.992410 O\n0.580484 0.691564 0.007590 O\n0.435456 0.820219 0.792923 O\n0.935456 0.179781 0.207077 O\n0.614834 0.664489 0.777241 O\n0.114834 0.335511 0.222759 O\n0.433280 0.510850 0.943454 O\n0.933280 0.489150 0.056546 O\n0.200781 0.073307 0.002203 O\n0.700781 0.926693 0.997797 O\n0.825209 0.125282 0.793581 O\n0.325209 0.874718 0.206419 O\n0.688492 0.947206 0.746182 O\n0.188492 0.052794 0.253818 O\n0.810438 0.745279 0.921533 O\n0.310438 0.254721 0.078467 O\n0.070574 0.105164 0.711517 O\n0.570574 0.894836 0.288483 O\n0.896801 0.208518 0.536173 O\n0.396801 0.791482 0.463827 O\n0.075094 0.066609 0.475219 O\n0.575094 0.933391 0.524781 O\n0.918796 0.911017 0.691496 O\n0.418796 0.088983 0.308504 O\n0.162479 0.311553 0.757963 O\n0.662479 0.688447 0.242037 O\n0.323353 0.458861 0.565090 O\n0.823353 0.541139 0.434910 O\n0.181783 0.291747 0.500957 O\n0.681783 0.708253 0.499043 O\n0.339320 0.162476 0.695484 O\n0.839320 0.837524 0.304516 O\n0.076751 0.572070 0.764215 O\n0.576751 0.427930 0.235785 O\n0.427632 0.276068 0.447084 O\n0.927632 0.723932 0.552916 O\n0.601270 0.446968 0.469032 O\n0.101270 0.553032 0.530968 O\n0.924565 0.406013 0.688338 O\n0.424565 0.593987 0.311662 O\n0.146148 0.844285 0.725872 O\n0.646148 0.155715 0.274128 O\n0.828736 0.018360 0.441474 O\n0.328736 0.981640 0.558526 O\n0.667342 0.184733 0.503138 O\n0.167342 0.815267 0.496862 O\n0.306877 0.661518 0.708983 O\n0.806877 0.338482 0.291017 O\n0.942583 0.919593 0.931779 O\n0.442583 0.080407 0.068221 O\n",
"nsites": 94,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 4.982042512796505,
"density_atomic": 0.06623601436049154,
"volume": 1419.1675164571666,
"volume_molar": 9.091943134175185,
"formula_full": "La12 Mo16 O66",
"formula_reduced": "La6Mo8O33",
"formula_anonymous": "A6B8C33",
"energy": -813.43591967,
"energy_per_atom": -8.653573613510638,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -716.86191967,
"band_gap": 3.2255000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003843,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.131000Z",
"spacegroup": 4
}
]
}