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=-energy_above_hull&page=12125",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12123",
"results": [
{
"id": "mp-638206",
"created_at": "2022-09-04T14:39:20.127928Z",
"structure_string": "P12 C4 N16 Cl28\n1.0\n13.009424 0.000000 0.000000\n0.000000 10.608215 0.000000\n0.000000 3.905838 10.039832\nP C N Cl\n12 4 16 28\ndirect\n0.350955 0.725962 0.261269 P\n0.395437 0.572937 0.759448 P\n0.293216 0.547320 0.525338 P\n0.793216 0.952680 0.474662 P\n0.850955 0.774038 0.738731 P\n0.649045 0.274038 0.738731 P\n0.706784 0.452680 0.474662 P\n0.104563 0.072937 0.759448 P\n0.149045 0.225962 0.261269 P\n0.895437 0.927063 0.240552 P\n0.206784 0.047320 0.525338 P\n0.604563 0.427063 0.240552 P\n0.520999 0.666933 0.151177 C\n0.479001 0.333067 0.848823 C\n0.979001 0.166933 0.151177 C\n0.020999 0.833067 0.848823 C\n0.137391 0.108977 0.609335 N\n0.907094 0.083578 0.142609 N\n0.225193 0.140712 0.374642 N\n0.725193 0.359288 0.625358 N\n0.862609 0.891023 0.390665 N\n0.944207 0.860836 0.763513 N\n0.274807 0.640712 0.374642 N\n0.092906 0.916422 0.857391 N\n0.555793 0.360836 0.763513 N\n0.444207 0.639164 0.236487 N\n0.637391 0.391023 0.390665 N\n0.362609 0.608977 0.609335 N\n0.407094 0.416422 0.857391 N\n0.055793 0.139164 0.236487 N\n0.592906 0.583578 0.142609 N\n0.774807 0.859288 0.625358 N\n0.904603 0.611715 0.700450 Cl\n0.349572 0.365738 0.535832 Cl\n0.735053 0.189493 0.903116 Cl\n0.264947 0.810507 0.096884 Cl\n0.523078 0.679944 0.759609 Cl\n0.476922 0.320056 0.240391 Cl\n0.150428 0.865738 0.535832 Cl\n0.095397 0.388285 0.299550 Cl\n0.404603 0.888285 0.299550 Cl\n0.033829 0.667738 0.969198 Cl\n0.966171 0.332262 0.030802 Cl\n0.764947 0.689493 0.903116 Cl\n0.792336 0.852518 0.146045 Cl\n0.207664 0.147482 0.853955 Cl\n0.595397 0.111715 0.700450 Cl\n0.292336 0.647482 0.853955 Cl\n0.466171 0.167738 0.969198 Cl\n0.151445 0.499136 0.606377 Cl\n0.707664 0.352518 0.146045 Cl\n0.533829 0.832262 0.030802 Cl\n0.023078 0.820056 0.240391 Cl\n0.849572 0.134262 0.464168 Cl\n0.650428 0.634262 0.464168 Cl\n0.235053 0.310507 0.096884 Cl\n0.848555 0.500864 0.393623 Cl\n0.976922 0.179944 0.759609 Cl\n0.651445 0.000864 0.393623 Cl\n0.348555 0.999136 0.606377 Cl\n",
"nsites": 60,
"nelements": 4,
"elements": [
"P",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-P",
"density": 1.9612969834572278,
"density_atomic": 0.04330364195467493,
"volume": 1385.5647537175007,
"volume_molar": 13.90677663163587,
"formula_full": "P12 C4 N16 Cl28",
"formula_reduced": "P3CN4Cl7",
"formula_anonymous": "AB3C4D7",
"energy": -335.96428303,
"energy_per_atom": -5.599404717166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.99628303,
"band_gap": 3.6709,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.251000Z",
"spacegroup": 14
},
{
"id": "mp-1105132",
"created_at": "2022-09-04T14:39:20.320816Z",
"structure_string": "B1 H2 S3 N3 F4\n1.0\n5.852932 -0.156093 0.633689\n0.824100 7.064881 0.409151\n0.007926 -0.200385 10.329398\nB H S N F\n1 2 3 3 4\ndirect\n0.566316 0.777459 0.240625 B\n0.765123 0.428619 0.116416 H\n0.795780 0.256511 0.993307 H\n0.868884 0.137413 0.351459 S\n0.036839 0.174775 0.146176 S\n0.177537 0.406713 0.329275 S\n0.221834 0.307591 0.191059 N\n0.983112 0.304951 0.412903 N\n0.851518 0.308910 0.073486 N\n0.362434 0.795845 0.180670 F\n0.669250 0.585131 0.226555 F\n0.526008 0.813792 0.373790 F\n0.724565 0.899990 0.177578 F\n",
"nsites": 13,
"nelements": 5,
"elements": [
"B",
"H",
"S",
"N",
"F"
],
"chemical_system": "B-F-H-N-S",
"density": 0.8792189412677649,
"density_atomic": 0.03031777620245957,
"volume": 428.7913438369321,
"volume_molar": 19.86339868658126,
"formula_full": "B1 H2 S3 N3 F4",
"formula_reduced": "BH2S3N3F4",
"formula_anonymous": "AB2C3D3E4",
"energy": -73.96173289,
"energy_per_atom": -5.689364068461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.03073289,
"band_gap": 2.348,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.763000Z",
"spacegroup": 1
},
{
"id": "mp-541275",
"created_at": "2022-09-04T14:39:20.321193Z",
"structure_string": "Cs2 U1 Cl4 O2\n1.0\n3.922878 6.131182 0.000000\n-3.922878 6.131182 0.000000\n0.000000 1.038650 5.866388\nCs U Cl O\n2 1 4 2\ndirect\n0.666196 0.666196 0.677956 Cs\n0.333804 0.333804 0.322044 Cs\n0.000000 0.000000 0.000000 U\n0.148337 0.653029 0.798856 Cl\n0.346971 0.851663 0.201144 Cl\n0.851663 0.346971 0.201144 Cl\n0.653029 0.148337 0.798856 Cl\n0.116340 0.116340 0.766095 O\n0.883660 0.883660 0.233905 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Cs",
"U",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-O-U",
"density": 3.9875408411686784,
"density_atomic": 0.03189280519479791,
"volume": 282.1953084725205,
"volume_molar": 18.882442993701545,
"formula_full": "Cs2 U1 Cl4 O2",
"formula_reduced": "Cs2U(Cl2O)2",
"formula_anonymous": "AB2C2D4",
"energy": -54.67952004,
"energy_per_atom": -6.075502226666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.84952004,
"band_gap": 2.3217,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.95e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.325000Z",
"spacegroup": 12
},
{
"id": "mp-1188292",
"created_at": "2022-09-04T14:39:20.343806Z",
"structure_string": "Y10 Pb6\n1.0\n4.544711 -7.871670 0.000000\n4.544711 7.871670 0.000000\n0.000000 0.000000 6.678112\nY Pb\n10 6\ndirect\n0.666667 0.333333 0.000000 Y\n0.333333 0.666667 0.000000 Y\n0.333333 0.666667 0.500000 Y\n0.666667 0.333333 0.500000 Y\n0.762733 0.762733 0.750000 Y\n0.237267 0.000000 0.750000 Y\n0.000000 0.237267 0.750000 Y\n0.237267 0.237267 0.250000 Y\n0.762733 0.000000 0.250000 Y\n0.000000 0.762733 0.250000 Y\n0.395210 0.395210 0.750000 Pb\n0.604790 0.000000 0.750000 Pb\n0.000000 0.604790 0.750000 Pb\n0.604790 0.604790 0.250000 Pb\n0.395210 0.000000 0.250000 Pb\n0.000000 0.395210 0.250000 Pb\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Y",
"Pb"
],
"chemical_system": "Pb-Y",
"density": 7.410237153676289,
"density_atomic": 0.03348598959823453,
"volume": 477.8117711905269,
"volume_molar": 17.98406089308916,
"formula_full": "Y10 Pb6",
"formula_reduced": "Y5Pb3",
"formula_anonymous": "A3B5",
"energy": -96.35385317,
"energy_per_atom": -6.022115823125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.35385317,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0301244,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.647000Z",
"spacegroup": 193
},
{
"id": "mp-1235",
"created_at": "2022-09-04T14:39:20.350215Z",
"structure_string": "Ti1 Ir1\n1.0\n2.942694 0.000000 0.000000\n0.000000 2.942694 0.000000\n0.000000 0.000000 3.495261\nTi Ir\n1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ti",
"Ir"
],
"chemical_system": "Ir-Ti",
"density": 13.171720210331939,
"density_atomic": 0.0660785001794103,
"volume": 30.26703079775998,
"volume_molar": 9.113615992568285,
"formula_full": "Ti1 Ir1",
"formula_reduced": "TiIr",
"formula_anonymous": "AB",
"energy": -18.4491662,
"energy_per_atom": -9.2245831,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.4491662,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015874,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.552000Z",
"spacegroup": 123
},
{
"id": "mp-1196782",
"created_at": "2022-09-04T14:39:20.376672Z",
"structure_string": "Zn18 S18\n1.0\n-1.936990 -3.354965 0.000000\n1.936990 -3.354965 0.000000\n0.000000 -2.236643 56.324724\nZn S\n18 18\ndirect\n0.999994 0.999994 0.000018 Zn\n0.944441 0.944441 0.166677 Zn\n0.888885 0.888885 0.333344 Zn\n0.833328 0.833328 0.500016 Zn\n0.777778 0.777778 0.666667 Zn\n0.722217 0.722217 0.833349 Zn\n0.648151 0.648151 0.055547 Zn\n0.592587 0.592587 0.222238 Zn\n0.537036 0.537036 0.388892 Zn\n0.481473 0.481473 0.555581 Zn\n0.407408 0.407408 0.777776 Zn\n0.351849 0.351849 0.944454 Zn\n0.296299 0.296299 0.111102 Zn\n0.240738 0.240738 0.277787 Zn\n0.185187 0.185187 0.444439 Zn\n0.129626 0.129626 0.611122 Zn\n0.092585 0.092585 0.722244 Zn\n0.037035 0.037035 0.888895 Zn\n0.986118 0.986118 0.041645 S\n0.930562 0.930562 0.208314 S\n0.875009 0.875009 0.374972 S\n0.819457 0.819457 0.541629 S\n0.763885 0.763885 0.708344 S\n0.708349 0.708349 0.874954 S\n0.634270 0.634270 0.097191 S\n0.578712 0.578712 0.263865 S\n0.523161 0.523161 0.430517 S\n0.467607 0.467607 0.597178 S\n0.393530 0.393530 0.819409 S\n0.337961 0.337961 0.986117 S\n0.282418 0.282418 0.152745 S\n0.226861 0.226861 0.319418 S\n0.171312 0.171312 0.486064 S\n0.115770 0.115770 0.652689 S\n0.078710 0.078710 0.763869 S\n0.023179 0.023179 0.930463 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.979843096537789,
"density_atomic": 0.049176550338238666,
"volume": 732.0562290845999,
"volume_molar": 12.245960154950739,
"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -134.97523655999998,
"energy_per_atom": -3.7493121266666662,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.92123656,
"band_gap": 1.9864,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.268000Z",
"spacegroup": 160
},
{
"id": "mp-636953",
"created_at": "2022-09-04T14:39:19.930963Z",
"structure_string": "V6 Si7 Ni16\n1.0\n0.000000 5.524080 5.524080\n5.524080 0.000000 5.524080\n5.524080 5.524080 0.000000\nV Si Ni\n6 7 16\ndirect\n0.190775 0.190775 0.809225 V\n0.809225 0.190775 0.809225 V\n0.190775 0.809225 0.809225 V\n0.190775 0.809225 0.190775 V\n0.809225 0.190775 0.190775 V\n0.809225 0.809225 0.190775 V\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.834123 0.834123 0.497632 Ni\n0.852593 0.382469 0.382469 Ni\n0.617531 0.617531 0.147407 Ni\n0.834123 0.834123 0.834123 Ni\n0.497632 0.834123 0.834123 Ni\n0.382469 0.852593 0.382469 Ni\n0.382469 0.382469 0.382469 Ni\n0.165877 0.165877 0.502368 Ni\n0.617531 0.147407 0.617531 Ni\n0.147407 0.617531 0.617531 Ni\n0.617531 0.617531 0.617531 Ni\n0.165877 0.502368 0.165877 Ni\n0.382469 0.382469 0.852593 Ni\n0.502368 0.165877 0.165877 Ni\n0.834123 0.497632 0.834123 Ni\n0.165877 0.165877 0.165877 Ni\n",
"nsites": 29,
"nelements": 3,
"elements": [
"V",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-V",
"density": 7.099148083067604,
"density_atomic": 0.08601775903175042,
"volume": 337.1396828566026,
"volume_molar": 7.001043537738688,
"formula_full": "V6 Si7 Ni16",
"formula_reduced": "V6Si7Ni16",
"formula_anonymous": "A6B7C16",
"energy": -198.02928314,
"energy_per_atom": -6.828595970344828,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.52628314,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3888361,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.058000Z",
"spacegroup": 225
},
{
"id": "mp-1180560",
"created_at": "2022-09-04T14:39:19.940971Z",
"structure_string": "Na2 Y2 C8 O20\n1.0\n6.420645 0.000000 -0.451189\n0.000000 11.621883 0.000000\n0.429338 0.000000 6.442062\nNa Y C O\n2 2 8 20\ndirect\n0.891662 0.236906 0.061601 Na\n0.108338 0.736906 0.938399 Na\n0.841233 0.477054 0.732242 Y\n0.158767 0.977054 0.267758 Y\n0.329201 0.386319 0.809206 C\n0.670799 0.886319 0.190794 C\n0.938748 0.517055 0.244294 C\n0.061252 0.017055 0.755706 C\n0.896172 0.186673 0.581717 C\n0.103828 0.686673 0.418283 C\n0.624709 0.727118 0.927648 C\n0.375291 0.227118 0.072352 C\n0.516441 0.414950 0.812700 O\n0.483559 0.914950 0.187300 O\n0.185660 0.433177 0.706071 O\n0.814340 0.933177 0.293930 O\n0.084493 0.604316 0.248775 O\n0.915507 0.104316 0.751225 O\n0.942374 0.458188 0.079545 O\n0.057626 0.958188 0.920455 O\n0.831583 0.280653 0.652759 O\n0.168417 0.780653 0.347241 O\n0.935958 0.156140 0.402346 O\n0.064042 0.656140 0.597654 O\n0.448009 0.753076 0.876561 O\n0.551991 0.253076 0.123439 O\n0.741704 0.645876 0.864454 O\n0.258296 0.145876 0.135546 O\n0.815173 0.503123 0.392438 O\n0.184827 0.003123 0.607562 O\n0.742635 0.792476 0.076284 O\n0.257365 0.292476 0.923716 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Y",
"C",
"O"
],
"chemical_system": "C-Na-O-Y",
"density": 2.200027409452637,
"density_atomic": 0.06625836678871985,
"volume": 482.9578746189053,
"volume_molar": 9.088875944079621,
"formula_full": "Na2 Y2 C8 O20",
"formula_reduced": "NaY(C2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -258.01293084,
"energy_per_atom": -8.06290408875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.27293084,
"band_gap": 4.6036,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.237000Z",
"spacegroup": 4
},
{
"id": "mp-797",
"created_at": "2022-09-04T14:39:19.950374Z",
"structure_string": "Dy1 Pd3\n1.0\n4.128562 0.000000 0.000000\n0.000000 4.128562 0.000000\n0.000000 0.000000 4.128562\nDy Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Dy",
"Pd"
],
"chemical_system": "Dy-Pd",
"density": 11.367982669908116,
"density_atomic": 0.05684124196204373,
"volume": 70.37143915101358,
"volume_molar": 10.594667801279467,
"formula_full": "Dy1 Pd3",
"formula_reduced": "DyPd3",
"formula_anonymous": "AB3",
"energy": -23.72829283,
"energy_per_atom": -5.9320732075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.72829283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026749,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.410000Z",
"spacegroup": 221
},
{
"id": "mp-656615",
"created_at": "2022-09-04T14:39:19.952516Z",
"structure_string": "Rb8\n1.0\n8.112322 0.000000 0.000000\n-0.633540 8.307015 0.000000\n-3.695750 -4.080828 10.682886\nRb\n8\ndirect\n0.428549 0.712400 0.870373 Rb\n0.060552 0.832965 0.131313 Rb\n0.310252 0.105845 0.621780 Rb\n0.560666 0.299524 0.125747 Rb\n0.687862 0.893596 0.382903 Rb\n0.179476 0.472270 0.369473 Rb\n0.934516 0.159949 0.870119 Rb\n0.807996 0.515216 0.626646 Rb\n",
"nsites": 8,
"nelements": 1,
"elements": [
"Rb"
],
"chemical_system": "Rb",
"density": 1.5771131040328392,
"density_atomic": 0.011112485766813288,
"volume": 719.9109333297395,
"volume_molar": 54.19256218968333,
"formula_full": "Rb8",
"formula_reduced": "Rb",
"formula_anonymous": "A",
"energy": -7.66073231,
"energy_per_atom": -0.95759153875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.66073231,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.288000Z",
"spacegroup": 1
},
{
"id": "mp-1207664",
"created_at": "2022-09-04T14:39:19.968175Z",
"structure_string": "Yb2 Be2 N2 F12\n1.0\n6.626821 0.000000 0.000000\n0.000000 6.728486 0.000000\n0.000000 2.289249 6.638866\nYb Be N F\n2 2 2 12\ndirect\n0.250000 0.288281 0.306821 Yb\n0.750000 0.711719 0.693179 Yb\n0.250000 0.763379 0.464977 Be\n0.750000 0.236621 0.535023 Be\n0.250000 0.258917 0.855703 N\n0.750000 0.741083 0.144297 N\n0.442155 0.757716 0.596790 F\n0.557845 0.242284 0.403210 F\n0.942155 0.242284 0.403210 F\n0.057845 0.757716 0.596790 F\n0.250000 0.571287 0.387891 F\n0.750000 0.428713 0.612109 F\n0.587239 0.682286 0.048751 F\n0.412761 0.317714 0.951249 F\n0.087239 0.317714 0.951249 F\n0.912761 0.682286 0.048751 F\n0.250000 0.973789 0.283919 F\n0.750000 0.026211 0.716081 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Yb",
"Be",
"N",
"F"
],
"chemical_system": "Be-F-N-Yb",
"density": 3.478510784812002,
"density_atomic": 0.06080734049949745,
"volume": 296.01689289714557,
"volume_molar": 9.903641090913638,
"formula_full": "Yb2 Be2 N2 F12",
"formula_reduced": "YbBeNF6",
"formula_anonymous": "ABCD6",
"energy": -98.40970415,
"energy_per_atom": -5.467205786111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.86570415,
"band_gap": 2.2246,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0037238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.425000Z",
"spacegroup": 11
},
{
"id": "mp-505457",
"created_at": "2022-09-04T14:39:19.971411Z",
"structure_string": "Ca4 Ni4 As4 H4 O20\n1.0\n5.999518 0.000000 0.000000\n0.000000 7.526797 0.000000\n0.000000 0.000000 9.015062\nCa Ni As H O\n4 4 4 4 20\ndirect\n0.474789 0.372442 0.173274 Ca\n0.974789 0.127558 0.826726 Ca\n0.525211 0.872442 0.326726 Ca\n0.025211 0.627558 0.673274 Ca\n0.256684 0.242520 0.503602 Ni\n0.756684 0.257480 0.496398 Ni\n0.743316 0.742520 0.996398 Ni\n0.243316 0.757480 0.003602 Ni\n0.016691 0.120681 0.179529 As\n0.516691 0.379319 0.820471 As\n0.983309 0.620681 0.320471 As\n0.483309 0.879319 0.679529 As\n0.011837 0.489690 0.981503 H\n0.511837 0.010310 0.018497 H\n0.988163 0.989690 0.518497 H\n0.488163 0.510310 0.481503 H\n0.989975 0.939288 0.059982 O\n0.489975 0.560712 0.940018 O\n0.010025 0.439288 0.440018 O\n0.510025 0.060712 0.559982 O\n0.086883 0.288937 0.059251 O\n0.586883 0.211063 0.940749 O\n0.913117 0.788937 0.440749 O\n0.413117 0.711063 0.559251 O\n0.767594 0.148112 0.273511 O\n0.267594 0.351888 0.726489 O\n0.232406 0.648112 0.226489 O\n0.732406 0.851888 0.773511 O\n0.246842 0.108423 0.294992 O\n0.746842 0.391577 0.705008 O\n0.753158 0.608423 0.205008 O\n0.253158 0.891577 0.794992 O\n0.498626 0.396383 0.427022 O\n0.998626 0.103617 0.572978 O\n0.501374 0.896383 0.072978 O\n0.001374 0.603617 0.927022 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ca",
"Ni",
"As",
"H",
"O"
],
"chemical_system": "As-Ca-H-Ni-O",
"density": 4.1556526461384715,
"density_atomic": 0.0884315463015708,
"volume": 407.0945438094249,
"volume_molar": 6.8099462373565105,
"formula_full": "Ca4 Ni4 As4 H4 O20",
"formula_reduced": "CaNiAsHO5",
"formula_anonymous": "ABCDE5",
"energy": -236.53386471,
"energy_per_atom": -6.570385130833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.62986471,
"band_gap": 2.4759,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0007842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.024000Z",
"spacegroup": 19
}
]
}