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_stable&page=12118",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12116",
"results": [
{
"id": "mp-1095369",
"created_at": "2022-09-04T14:41:00.890743Z",
"structure_string": "Sr3 Ga4 Ir4\n1.0\n-3.912202 3.912202 3.912202\n3.912202 -3.912202 3.912202\n3.912202 3.912202 -3.912202\nSr Ga Ir\n3 4 4\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.614811 0.614811 0.614811 Ga\n0.000000 0.000000 0.385189 Ga\n0.000000 0.385189 0.000000 Ga\n0.385189 0.000000 0.000000 Ga\n0.253928 0.253928 0.253928 Ir\n0.000000 0.000000 0.746072 Ir\n0.000000 0.746072 0.000000 Ir\n0.746072 0.000000 0.000000 Ir\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"Ir"
],
"chemical_system": "Ga-Ir-Sr",
"density": 9.086614109801408,
"density_atomic": 0.04592708499941264,
"volume": 239.51008430299197,
"volume_molar": 13.112394919200764,
"formula_full": "Sr3 Ga4 Ir4",
"formula_reduced": "Sr3(GaIr)4",
"formula_anonymous": "A3B4C4",
"energy": -58.67827101,
"energy_per_atom": -5.334388273636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.67827101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0107095,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.367000Z",
"spacegroup": 217
},
{
"id": "mp-1215866",
"created_at": "2022-09-04T14:41:00.962254Z",
"structure_string": "Yb2 U1 S3 O2\n1.0\n-1.890823 1.890823 10.245928\n1.890823 -1.890823 10.245928\n1.890823 1.890823 -10.245928\nYb U S O\n2 1 3 2\ndirect\n0.494918 0.494918 0.000000 Yb\n0.813470 0.813470 0.000000 Yb\n0.188618 0.188618 0.000000 U\n0.627965 0.627965 0.000000 S\n0.362839 0.362839 0.000000 S\n0.035379 0.035379 0.000000 S\n0.738405 0.238405 0.500000 O\n0.238405 0.738405 0.500000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Yb",
"U",
"S",
"O"
],
"chemical_system": "O-S-U-Yb",
"density": 8.072362388773964,
"density_atomic": 0.054598026266362225,
"volume": 146.52544326366592,
"volume_molar": 11.029960553189875,
"formula_full": "Yb2 U1 S3 O2",
"formula_reduced": "Yb2US3O2",
"formula_anonymous": "AB2C2D3",
"energy": -57.57326263,
"energy_per_atom": -7.19665782875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.69026263,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.628000Z",
"spacegroup": 107
},
{
"id": "mp-1079423",
"created_at": "2022-09-04T14:41:00.965747Z",
"structure_string": "Ho3 Sn3 Ir3\n1.0\n3.757263 -6.507770 0.000000\n3.757263 6.507770 0.000000\n0.000000 0.000000 3.893628\nHo Sn Ir\n3 3 3\ndirect\n0.402329 0.402329 0.500000 Ho\n0.597671 0.000000 0.500000 Ho\n0.000000 0.597671 0.500000 Ho\n0.738059 0.738059 0.000000 Sn\n0.261941 0.000000 0.000000 Sn\n0.000000 0.261941 0.000000 Sn\n0.666667 0.333333 0.000000 Ir\n0.333333 0.666667 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ho",
"Sn",
"Ir"
],
"chemical_system": "Ho-Ir-Sn",
"density": 12.449699335477419,
"density_atomic": 0.04726658939101715,
"volume": 190.40933809602134,
"volume_molar": 12.740798178140787,
"formula_full": "Ho3 Sn3 Ir3",
"formula_reduced": "HoSnIr",
"formula_anonymous": "ABC",
"energy": -59.939837710000006,
"energy_per_atom": -6.659981967777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.939837710000006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.34e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.538000Z",
"spacegroup": 189
},
{
"id": "mp-4415",
"created_at": "2022-09-04T14:41:00.967123Z",
"structure_string": "Ho1 Co2 Ge2\n1.0\n-1.975878 1.975878 5.055277\n1.975878 -1.975878 5.055277\n1.975878 1.975878 -5.055277\nHo Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.627283 0.627283 0.000000 Ge\n0.372717 0.372717 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ho",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Ho",
"density": 9.00420755934234,
"density_atomic": 0.06333515011054268,
"volume": 78.94510380528342,
"volume_molar": 9.508370548564567,
"formula_full": "Ho1 Co2 Ge2",
"formula_reduced": "Ho(CoGe)2",
"formula_anonymous": "AB2C2",
"energy": -31.09197418,
"energy_per_atom": -6.218394836,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.09197418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0420588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.495000Z",
"spacegroup": 139
},
{
"id": "mp-3070",
"created_at": "2022-09-04T14:41:00.968808Z",
"structure_string": "Na4 C2 O6\n1.0\n2.663591 4.484193 0.000000\n-2.663591 4.484193 0.000000\n0.000000 1.247385 6.037926\nNa C O\n4 2 6\ndirect\n0.328558 0.328558 0.755309 Na\n0.671442 0.671442 0.244691 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.663432 0.663432 0.751859 C\n0.336568 0.336568 0.248141 C\n0.790343 0.790343 0.823682 O\n0.188950 0.611321 0.283870 O\n0.388679 0.811050 0.716130 O\n0.611321 0.188950 0.283870 O\n0.811050 0.388679 0.716130 O\n0.209657 0.209657 0.176318 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"C",
"O"
],
"chemical_system": "C-Na-O",
"density": 2.4404390764319515,
"density_atomic": 0.08319775914749432,
"volume": 144.23465394934746,
"volume_molar": 7.238344904607169,
"formula_full": "Na4 C2 O6",
"formula_reduced": "Na2CO3",
"formula_anonymous": "AB2C3",
"energy": -78.31801712,
"energy_per_atom": -6.526501426666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.19601712,
"band_gap": 3.8207,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013075,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.130000Z",
"spacegroup": 12
},
{
"id": "mp-1189962",
"created_at": "2022-09-04T14:41:00.977353Z",
"structure_string": "Pr4 Sc4 S12\n1.0\n6.535400 0.000000 0.000000\n0.000000 7.187613 0.000000\n0.000000 0.000000 9.621160\nPr Sc S\n4 4 12\ndirect\n0.537785 0.403587 0.750000 Pr\n0.462215 0.596413 0.250000 Pr\n0.037785 0.096413 0.250000 Pr\n0.962215 0.903587 0.750000 Pr\n0.000000 0.500000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.821447 0.189551 0.560805 S\n0.178553 0.810449 0.060805 S\n0.321447 0.310449 0.060805 S\n0.678553 0.689551 0.560805 S\n0.821447 0.189551 0.939195 S\n0.178553 0.810449 0.439195 S\n0.321447 0.310449 0.439195 S\n0.678553 0.689551 0.939195 S\n0.874099 0.463982 0.250000 S\n0.125901 0.536018 0.750000 S\n0.374099 0.036018 0.750000 S\n0.625901 0.963982 0.250000 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pr",
"Sc",
"S"
],
"chemical_system": "Pr-S-Sc",
"density": 4.145377443472722,
"density_atomic": 0.044253303816653364,
"volume": 451.9436578760842,
"volume_molar": 13.60834161659531,
"formula_full": "Pr4 Sc4 S12",
"formula_reduced": "PrScS3",
"formula_anonymous": "ABC3",
"energy": -140.15299098,
"energy_per_atom": -7.007649549,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.11699098,
"band_gap": 1.8377,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.712000Z",
"spacegroup": 62
},
{
"id": "mp-1224077",
"created_at": "2022-09-04T14:41:00.983977Z",
"structure_string": "Ho2 Ge3\n1.0\n-2.195268 -3.807644 0.000000\n-2.194608 3.807261 0.000000\n0.000000 0.000000 -6.987680\nHo Ge\n2 3\ndirect\n0.999807 0.000188 0.019443 Ho\n0.999807 0.000188 0.480557 Ho\n0.333594 0.666074 0.750000 Ge\n0.666947 0.332947 0.250000 Ge\n0.666344 0.333904 0.750000 Ge\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ho",
"Ge"
],
"chemical_system": "Ge-Ho",
"density": 7.78818079286086,
"density_atomic": 0.04281049528799035,
"volume": 116.79379008265416,
"volume_molar": 14.066972875432707,
"formula_full": "Ho2 Ge3",
"formula_reduced": "Ho2Ge3",
"formula_anonymous": "A2B3",
"energy": -25.40288212,
"energy_per_atom": -5.080576424,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.40288212,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.338000Z",
"spacegroup": 187
},
{
"id": "mp-1182808",
"created_at": "2022-09-04T14:41:00.995650Z",
"structure_string": "Cr4 P8 H64 N12 O40\n1.0\n10.204620 0.000000 0.000000\n0.000000 7.991649 0.000000\n0.000000 3.851801 14.915147\nCr P H N O\n4 8 64 12 40\ndirect\n0.689644 0.655618 0.568000 Cr\n0.189644 0.344382 0.932000 Cr\n0.310356 0.344382 0.432000 Cr\n0.810356 0.655618 0.068000 Cr\n0.777319 0.308638 0.504094 P\n0.277319 0.691362 0.995906 P\n0.222681 0.691362 0.495906 P\n0.722681 0.308638 0.004094 P\n0.887333 0.351319 0.674420 P\n0.387333 0.648681 0.825580 P\n0.112667 0.648681 0.325580 P\n0.612667 0.351319 0.174420 P\n0.063399 0.491051 0.608890 H\n0.563399 0.508949 0.891110 H\n0.936601 0.508949 0.391110 H\n0.436601 0.491051 0.108890 H\n0.461005 0.811908 0.494163 H\n0.961005 0.188092 0.005837 H\n0.538995 0.188092 0.505837 H\n0.038995 0.811908 0.994163 H\n0.573207 0.828985 0.413979 H\n0.073207 0.171015 0.086021 H\n0.426793 0.171015 0.586021 H\n0.926793 0.828985 0.913979 H\n0.732513 0.805832 0.703119 H\n0.232513 0.194168 0.796881 H\n0.267487 0.194168 0.296881 H\n0.767487 0.805832 0.203119 H\n0.580182 0.847004 0.668043 H\n0.080182 0.152996 0.831957 H\n0.419818 0.152996 0.331957 H\n0.919818 0.847004 0.168043 H\n0.700111 0.958900 0.609248 H\n0.200111 0.041100 0.890752 H\n0.299889 0.041100 0.390752 H\n0.799889 0.958900 0.109248 H\n0.470433 0.602218 0.663327 H\n0.970433 0.397782 0.836673 H\n0.529567 0.397782 0.336673 H\n0.029567 0.602218 0.163327 H\n0.473844 0.474798 0.594359 H\n0.973844 0.525202 0.905641 H\n0.526156 0.525202 0.405641 H\n0.026156 0.474798 0.094359 H\n0.556973 0.420466 0.691504 H\n0.056973 0.579534 0.808496 H\n0.443027 0.579534 0.308496 H\n0.943027 0.420466 0.191504 H\n0.927868 0.781578 0.514398 H\n0.427868 0.218422 0.985602 H\n0.072132 0.218422 0.485602 H\n0.572132 0.781578 0.014398 H\n0.836729 0.779378 0.427095 H\n0.336729 0.220622 0.072905 H\n0.163271 0.220622 0.572905 H\n0.663271 0.779378 0.927095 H\n0.812702 0.936635 0.478840 H\n0.312702 0.063365 0.021160 H\n0.187298 0.063365 0.521160 H\n0.687298 0.936635 0.978840 H\n0.526505 0.867828 0.266658 H\n0.026505 0.132172 0.233342 H\n0.473495 0.132172 0.733342 H\n0.973495 0.867828 0.766658 H\n0.614810 0.014880 0.290428 H\n0.114810 0.985120 0.209572 H\n0.385190 0.985120 0.709572 H\n0.885190 0.014880 0.790428 H\n0.697820 0.202065 0.787000 H\n0.197820 0.797935 0.713000 H\n0.302180 0.797935 0.213000 H\n0.802180 0.202065 0.287000 H\n0.590669 0.238744 0.851338 H\n0.090669 0.761256 0.648662 H\n0.409331 0.761256 0.148662 H\n0.909331 0.238744 0.351338 H\n0.674621 0.837347 0.647014 N\n0.174621 0.162653 0.852986 N\n0.325379 0.162653 0.352986 N\n0.825379 0.837347 0.147014 N\n0.530089 0.521391 0.638427 N\n0.030089 0.478609 0.861573 N\n0.469911 0.478609 0.361573 N\n0.969911 0.521391 0.138427 N\n0.834727 0.807767 0.488386 N\n0.334727 0.192233 0.011614 N\n0.165273 0.192233 0.511614 N\n0.665273 0.807767 0.988386 N\n0.702112 0.479324 0.495394 O\n0.202112 0.520676 0.004606 O\n0.297888 0.520676 0.504606 O\n0.797888 0.479324 0.995394 O\n0.691704 0.160959 0.491800 O\n0.191704 0.839041 0.008200 O\n0.308296 0.839041 0.508200 O\n0.808296 0.160959 0.991800 O\n0.903168 0.334660 0.447457 O\n0.403168 0.665340 0.052543 O\n0.096832 0.665340 0.552543 O\n0.596832 0.334660 0.947457 O\n0.823302 0.242423 0.610158 O\n0.323302 0.757577 0.889842 O\n0.176698 0.757577 0.389842 O\n0.676698 0.242423 0.110158 O\n0.823044 0.529681 0.655340 O\n0.323044 0.470319 0.844660 O\n0.176956 0.470319 0.344660 O\n0.676956 0.529681 0.155340 O\n0.871115 0.240076 0.769058 O\n0.371115 0.759924 0.730942 O\n0.128885 0.759924 0.230942 O\n0.628885 0.240076 0.269058 O\n0.037759 0.371525 0.651387 O\n0.537759 0.628475 0.848613 O\n0.962241 0.628475 0.348613 O\n0.462241 0.371525 0.151387 O\n0.557237 0.793735 0.481097 O\n0.057237 0.206265 0.018903 O\n0.442763 0.206265 0.518903 O\n0.942763 0.793735 0.981097 O\n0.597942 0.888332 0.306743 O\n0.097942 0.111668 0.193257 O\n0.402058 0.111668 0.693257 O\n0.902058 0.888332 0.806743 O\n0.601414 0.198741 0.795948 O\n0.101414 0.801259 0.704052 O\n0.398586 0.801259 0.204052 O\n0.898586 0.198741 0.295948 O\n",
"nsites": 128,
"nelements": 5,
"elements": [
"Cr",
"P",
"H",
"N",
"O"
],
"chemical_system": "Cr-H-N-O-P",
"density": 1.8134152487450599,
"density_atomic": 0.10523233171200454,
"volume": 1216.3562083780969,
"volume_molar": 5.722709610275618,
"formula_full": "Cr4 P8 H64 N12 O40",
"formula_reduced": "CrP2H16N3O10",
"formula_anonymous": "AB2C3D10E16",
"energy": -776.32083566,
"energy_per_atom": -6.06500652859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -736.51283566,
"band_gap": 3.8385,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0001619,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.508000Z",
"spacegroup": 14
},
{
"id": "mp-1101555",
"created_at": "2022-09-04T14:41:01.005833Z",
"structure_string": "Li4 Mo2 P8 O26\n1.0\n5.318929 0.000000 0.000000\n-1.393896 8.097394 0.000000\n-1.101793 -1.259224 13.565868\nLi Mo P O\n4 2 8 26\ndirect\n0.014038 0.340425 0.014570 Li\n0.239792 0.463806 0.492712 Li\n0.760208 0.536194 0.507288 Li\n0.985962 0.659575 0.985430 Li\n0.357484 0.075382 0.733544 Mo\n0.642516 0.924618 0.266456 Mo\n0.168292 0.098539 0.159773 P\n0.525144 0.305908 0.312452 P\n0.831708 0.901461 0.840227 P\n0.474856 0.694092 0.687548 P\n0.116980 0.747371 0.363523 P\n0.883020 0.252629 0.636477 P\n0.194847 0.438409 0.811620 P\n0.805153 0.561591 0.188380 P\n0.880632 0.517223 0.087975 O\n0.248884 0.237926 0.255774 O\n0.653543 0.030852 0.826182 O\n0.751116 0.762074 0.744226 O\n0.810913 0.815286 0.931827 O\n0.601188 0.171157 0.635998 O\n0.501396 0.572106 0.603749 O\n0.060746 0.628234 0.259344 O\n0.892342 0.016399 0.172611 O\n0.378229 0.316175 0.803516 O\n0.346457 0.969148 0.173818 O\n0.063196 0.640186 0.445965 O\n0.315162 0.609042 0.771282 O\n0.344258 0.838544 0.662630 O\n0.943993 0.879949 0.355359 O\n0.056007 0.120051 0.644641 O\n0.189087 0.184714 0.068173 O\n0.684838 0.390958 0.228718 O\n0.936804 0.359814 0.554035 O\n0.119368 0.482777 0.912025 O\n0.621771 0.683825 0.196484 O\n0.107658 0.983601 0.827389 O\n0.939254 0.371766 0.740656 O\n0.498604 0.427894 0.396251 O\n0.398812 0.828843 0.364002 O\n0.655742 0.161456 0.337370 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 2.5107214539990093,
"density_atomic": 0.06846095289523582,
"volume": 584.2746603485209,
"volume_molar": 8.79646061779996,
"formula_full": "Li4 Mo2 P8 O26",
"formula_reduced": "Li2MoP4O13",
"formula_anonymous": "AB2C4D13",
"energy": -304.97492163000004,
"energy_per_atom": -7.624373040750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.70892163,
"band_gap": 1.8746,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.621000Z",
"spacegroup": 2
},
{
"id": "mp-1203523",
"created_at": "2022-09-04T14:41:00.889639Z",
"structure_string": "Mo4 P4 N4 O28\n1.0\n0.047808 0.000000 -6.129814\n0.000000 -8.690300 0.000000\n-12.069364 0.000000 3.066467\nMo P N O\n4 4 4 28\ndirect\n0.870095 0.214970 0.894528 Mo\n0.370095 0.285030 0.394528 Mo\n0.129905 0.785030 0.105472 Mo\n0.629905 0.714970 0.605472 Mo\n0.666960 0.120943 0.633621 P\n0.166960 0.379057 0.133621 P\n0.333040 0.879057 0.366379 P\n0.833040 0.620943 0.866379 P\n0.170661 0.476579 0.762286 N\n0.670661 0.023421 0.262286 N\n0.829339 0.523421 0.237714 N\n0.329339 0.976579 0.737714 N\n0.109391 0.135205 0.870762 O\n0.609391 0.364795 0.370762 O\n0.890609 0.864795 0.129238 O\n0.390609 0.635205 0.629238 O\n0.723128 0.067568 0.935288 O\n0.223128 0.432432 0.435288 O\n0.276872 0.932432 0.064712 O\n0.776872 0.567568 0.564712 O\n0.464232 0.190652 0.543479 O\n0.964232 0.309348 0.043479 O\n0.535768 0.809348 0.456521 O\n0.035768 0.690652 0.956521 O\n0.665192 0.218333 0.740051 O\n0.165192 0.281667 0.240051 O\n0.334808 0.781667 0.259949 O\n0.834808 0.718333 0.759949 O\n0.586100 0.953100 0.656940 O\n0.086100 0.546900 0.156940 O\n0.413900 0.046900 0.343060 O\n0.913900 0.453100 0.843060 O\n0.887742 0.116851 0.603678 O\n0.387742 0.383149 0.103678 O\n0.112258 0.883149 0.396322 O\n0.612258 0.616851 0.896322 O\n0.325961 0.415466 0.810026 O\n0.825961 0.084534 0.310026 O\n0.674039 0.584534 0.189974 O\n0.174039 0.915466 0.689974 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mo",
"P",
"N",
"O"
],
"chemical_system": "Mo-N-O-P",
"density": 2.618067420893722,
"density_atomic": 0.062338302838117546,
"volume": 641.6600738052415,
"volume_molar": 9.660418211317882,
"formula_full": "Mo4 P4 N4 O28",
"formula_reduced": "MoPNO7",
"formula_anonymous": "ABCD7",
"energy": -304.65579202,
"energy_per_atom": -7.616394800499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.61179202,
"band_gap": 1.1863,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.345000Z",
"spacegroup": 14
},
{
"id": "mp-1247068",
"created_at": "2022-09-04T14:41:01.151878Z",
"structure_string": "In16 Si16 N32\n1.0\n5.550556 0.000000 0.000000\n0.000000 10.325677 0.000000\n0.000000 0.000000 13.910253\nIn Si N\n16 16 32\ndirect\n0.776312 0.000303 0.423398 In\n0.276312 0.499697 0.576602 In\n0.223688 0.500303 0.076602 In\n0.723688 0.999697 0.923398 In\n0.223688 0.999697 0.576602 In\n0.723688 0.500303 0.423398 In\n0.776312 0.499697 0.923398 In\n0.276312 0.000303 0.076602 In\n0.888913 0.230287 0.320139 In\n0.388913 0.269713 0.679861 In\n0.111087 0.730287 0.179861 In\n0.611087 0.769713 0.820139 In\n0.111087 0.769713 0.679861 In\n0.611087 0.730287 0.320139 In\n0.888913 0.269713 0.820139 In\n0.388913 0.230287 0.179861 In\n0.799304 0.995064 0.186684 Si\n0.299304 0.504936 0.813316 Si\n0.200696 0.495064 0.313316 Si\n0.700696 0.004936 0.686684 Si\n0.200696 0.004936 0.813316 Si\n0.700696 0.495064 0.186684 Si\n0.799304 0.504936 0.686684 Si\n0.299304 0.995064 0.313316 Si\n0.838935 0.264543 0.060004 Si\n0.338935 0.235457 0.939996 Si\n0.161065 0.764543 0.439996 Si\n0.661065 0.735457 0.560004 Si\n0.161065 0.735457 0.939996 Si\n0.661065 0.764543 0.060004 Si\n0.838935 0.235457 0.560004 Si\n0.338935 0.264543 0.439996 Si\n0.424534 0.440172 0.233242 N\n0.924534 0.059828 0.766758 N\n0.575466 0.940172 0.266758 N\n0.075466 0.559828 0.733242 N\n0.575466 0.559828 0.766758 N\n0.075466 0.940172 0.233242 N\n0.424534 0.059828 0.733242 N\n0.924534 0.440172 0.266758 N\n0.650286 0.298565 0.467591 N\n0.150286 0.201435 0.532409 N\n0.349714 0.798565 0.032409 N\n0.849714 0.701435 0.967591 N\n0.349714 0.701435 0.532409 N\n0.849714 0.798565 0.467591 N\n0.650286 0.201435 0.967591 N\n0.150286 0.298565 0.032409 N\n0.712037 0.416737 0.077056 N\n0.212037 0.083263 0.922944 N\n0.287963 0.916737 0.422944 N\n0.787963 0.583263 0.577056 N\n0.287963 0.583263 0.922944 N\n0.787963 0.916737 0.077056 N\n0.712037 0.083263 0.577056 N\n0.212037 0.416737 0.422944 N\n0.804353 0.166296 0.165919 N\n0.304353 0.333704 0.834081 N\n0.195647 0.666296 0.334081 N\n0.695647 0.833704 0.665919 N\n0.195647 0.833704 0.834081 N\n0.695647 0.666296 0.165919 N\n0.804353 0.333704 0.665919 N\n0.304353 0.166296 0.334081 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
"In",
"Si",
"N"
],
"chemical_system": "In-N-Si",
"density": 5.695922007597336,
"density_atomic": 0.08027677567188934,
"volume": 797.241785863243,
"volume_molar": 7.5017222722222305,
"formula_full": "In16 Si16 N32",
"formula_reduced": "InSiN2",
"formula_anonymous": "ABC2",
"energy": -433.35698719,
"energy_per_atom": -6.77120292484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -421.80498719,
"band_gap": 1.2529000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026761,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.809000Z",
"spacegroup": 61
},
{
"id": "mp-567330",
"created_at": "2022-09-04T14:41:01.157879Z",
"structure_string": "Ti4 Cl12\n1.0\n3.056283 -5.293637 0.000000\n3.056283 5.293637 0.000000\n0.000000 0.000000 12.553533\nTi Cl\n4 12\ndirect\n0.000000 0.000000 0.750000 Ti\n0.666667 0.333333 0.750000 Ti\n0.000000 0.000000 0.250000 Ti\n0.333333 0.666667 0.250000 Ti\n0.666549 0.686076 0.138150 Cl\n0.019527 0.333451 0.138150 Cl\n0.313924 0.333451 0.361850 Cl\n0.333451 0.019527 0.638150 Cl\n0.313924 0.980473 0.138150 Cl\n0.333451 0.313924 0.861850 Cl\n0.686076 0.019527 0.861850 Cl\n0.980473 0.666549 0.861850 Cl\n0.980473 0.313924 0.638150 Cl\n0.666549 0.980473 0.361850 Cl\n0.686076 0.666549 0.638150 Cl\n0.019527 0.686076 0.361850 Cl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ti",
"Cl"
],
"chemical_system": "Cl-Ti",
"density": 2.521871748958713,
"density_atomic": 0.039389121564833623,
"volume": 406.20352433258387,
"volume_molar": 15.288842504618156,
"formula_full": "Ti4 Cl12",
"formula_reduced": "TiCl3",
"formula_anonymous": "AB3",
"energy": -86.45851929,
"energy_per_atom": -5.403657455625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.09051929,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0299475,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.054000Z",
"spacegroup": 163
}
]
}