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=33",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=31",
"results": [
{
"id": "mp-1094098",
"created_at": "2022-09-04T14:41:16.053128Z",
"structure_string": "Na2 Ga2 Te4\n1.0\n-3.573215 3.573215 5.490037\n3.573215 -3.573215 5.490037\n3.573215 3.573215 -5.490037\nNa Ga Te\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.375000 0.427151 0.552151 Te\n0.572849 0.125000 0.947849 Te\n0.177151 0.625000 0.052151 Te\n0.875000 0.822849 0.447849 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Ga",
"Te"
],
"chemical_system": "Ga-Na-Te",
"density": 4.1209363083012525,
"density_atomic": 0.028532276721569227,
"volume": 280.38421462358554,
"volume_molar": 21.10641509181603,
"formula_full": "Na2 Ga2 Te4",
"formula_reduced": "NaGaTe2",
"formula_anonymous": "ABC2",
"energy": -27.68113318,
"energy_per_atom": -3.4601416475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.99313318,
"band_gap": 1.6181,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.763000Z",
"spacegroup": 122
},
{
"id": "mp-887367",
"created_at": "2022-09-04T14:41:16.056439Z",
"structure_string": "Fe10 O1 F19\n1.0\n3.411552 -16.981018 0.000000\n3.411552 16.981018 0.000000\n0.000000 0.000000 3.287150\nFe O F\n10 1 19\ndirect\n0.000348 0.999652 0.000000 Fe\n0.498018 0.501982 0.500000 Fe\n0.598849 0.401151 0.000000 Fe\n0.100089 0.899911 0.500000 Fe\n0.699554 0.300446 0.500000 Fe\n0.200127 0.799873 0.000000 Fe\n0.799559 0.200441 0.000000 Fe\n0.899797 0.100203 0.500000 Fe\n0.300671 0.699329 0.500000 Fe\n0.406811 0.593189 0.000000 Fe\n0.437342 0.562658 0.500000 O\n0.701171 0.700723 0.000000 F\n0.299277 0.298829 0.000000 F\n0.900445 0.699861 0.000000 F\n0.558949 0.441051 0.500000 F\n0.040014 0.959986 0.500000 F\n0.639789 0.360211 0.500000 F\n0.300139 0.099555 0.000000 F\n0.900296 0.499660 0.000000 F\n0.500340 0.099704 0.000000 F\n0.160310 0.839690 0.500000 F\n0.759832 0.240168 0.500000 F\n0.240439 0.759561 0.500000 F\n0.839928 0.160072 0.500000 F\n0.500043 0.899624 0.000000 F\n0.100376 0.499957 0.000000 F\n0.692850 0.896478 0.000000 F\n0.361781 0.638219 0.500000 F\n0.959347 0.040653 0.500000 F\n0.103522 0.307150 0.000000 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.078402430598207,
"density_atomic": 0.07876912461182187,
"volume": 380.8598882854352,
"volume_molar": 7.64530619030922,
"formula_full": "Fe10 O1 F19",
"formula_reduced": "Fe10OF19",
"formula_anonymous": "AB10C19",
"energy": -201.72979877,
"energy_per_atom": -6.7243266256666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.70479877,
"band_gap": 1.3841,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 41.0417437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.110000Z",
"spacegroup": 38
},
{
"id": "mp-756350",
"created_at": "2022-09-04T14:41:16.059561Z",
"structure_string": "Ti3 Nb3 O12\n1.0\n3.398178 4.531083 0.000000\n-3.398178 4.531083 0.000000\n0.000000 3.027894 6.755996\nTi Nb O\n3 3 12\ndirect\n0.327950 0.327950 0.671134 Ti\n0.337329 0.337329 0.158649 Ti\n0.008463 0.008463 0.002176 Ti\n0.664181 0.664181 0.834956 Nb\n0.661786 0.661786 0.328079 Nb\n0.997919 0.997919 0.505485 Nb\n0.627726 0.042065 0.664753 O\n0.972603 0.367397 0.330195 O\n0.566247 0.566247 0.630630 O\n0.232291 0.232291 0.964446 O\n0.900063 0.900063 0.298267 O\n0.100800 0.100800 0.706903 O\n0.772456 0.772456 0.029507 O\n0.430329 0.430329 0.369403 O\n0.367397 0.972603 0.330195 O\n0.042065 0.627726 0.664753 O\n0.696017 0.294378 0.005234 O\n0.294378 0.696017 0.005234 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Nb",
"O"
],
"chemical_system": "Nb-O-Ti",
"density": 4.90310552169715,
"density_atomic": 0.0865177036990225,
"volume": 208.04990459083774,
"volume_molar": 6.960587836392195,
"formula_full": "Ti3 Nb3 O12",
"formula_reduced": "TiNbO4",
"formula_anonymous": "ABC4",
"energy": -170.41804484,
"energy_per_atom": -9.467669157777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.17404484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.7569552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.135000Z",
"spacegroup": 8
},
{
"id": "mp-1285073",
"created_at": "2022-09-04T14:41:16.067951Z",
"structure_string": "Li4 Cr2 Ni2 O8\n1.0\n-1.502263 2.402443 2.833565\n-0.617566 -7.185053 2.930790\n5.187846 -0.133527 0.029992\nLi Cr Ni O\n4 2 2 8\ndirect\n0.634779 0.862452 0.406902 Li\n0.117347 0.386082 0.848458 Li\n0.247656 0.753544 0.741786 Li\n0.743304 0.256238 0.230525 Li\n0.372870 0.125268 0.618513 Cr\n0.876302 0.627081 0.125385 Cr\n0.500858 0.500544 0.501283 Ni\n0.000540 0.996716 0.004508 Ni\n0.262661 0.230769 0.295264 O\n0.763656 0.742764 0.784583 O\n0.488034 0.017308 0.959358 O\n0.988290 0.506154 0.470476 O\n0.123393 0.882036 0.364719 O\n0.614697 0.379360 0.850004 O\n0.383615 0.614575 0.152577 O\n0.881998 0.119108 0.645658 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.405176970212708,
"density_atomic": 0.11254694770881965,
"volume": 142.162895802337,
"volume_molar": 5.350781058568041,
"formula_full": "Li4 Cr2 Ni2 O8",
"formula_reduced": "Li2CrNiO4",
"formula_anonymous": "ABC2D4",
"energy": -108.73738432,
"energy_per_atom": -6.79608652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.16138432,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.207000Z",
"spacegroup": 8
},
{
"id": "mp-1187977",
"created_at": "2022-09-04T14:41:16.108831Z",
"structure_string": "Zr2 Fe1 Os1\n1.0\n0.000000 3.242743 3.242743\n3.242743 0.000000 3.242743\n3.242743 3.242743 0.000000\nZr Fe Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Os"
],
"chemical_system": "Fe-Os-Zr",
"density": 10.434115670854917,
"density_atomic": 0.05865329356671621,
"volume": 68.19736380958949,
"volume_molar": 10.267353108056943,
"formula_full": "Zr2 Fe1 Os1",
"formula_reduced": "Zr2FeOs",
"formula_anonymous": "ABC2",
"energy": -38.25055876,
"energy_per_atom": -9.56263969,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.25055876,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.127293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.560000Z",
"spacegroup": 225
},
{
"id": "mp-1213631",
"created_at": "2022-09-04T14:41:15.242850Z",
"structure_string": "Eu20 B40 O90\n1.0\n0.000000 -4.543772 0.000000\n-12.779944 2.271886 2.205008\n0.008636 0.000000 -25.255071\nEu B O\n20 40 90\ndirect\n0.651764 0.976084 0.821410 Eu\n0.348236 0.023916 0.178590 Eu\n0.675680 0.023916 0.678590 Eu\n0.324320 0.976084 0.321410 Eu\n0.532680 0.717286 0.707966 Eu\n0.467320 0.282714 0.292034 Eu\n0.815395 0.282714 0.792034 Eu\n0.184605 0.717286 0.207966 Eu\n0.419182 0.431249 0.630202 Eu\n0.580818 0.568751 0.369798 Eu\n0.987932 0.568751 0.869798 Eu\n0.012068 0.431249 0.130202 Eu\n0.728555 0.871531 0.429464 Eu\n0.271445 0.128469 0.570536 Eu\n0.857023 0.128469 0.070536 Eu\n0.142977 0.871531 0.929464 Eu\n0.614508 0.688860 0.539340 Eu\n0.385492 0.311140 0.460660 Eu\n0.925648 0.311140 0.960660 Eu\n0.074352 0.688860 0.039340 Eu\n0.786890 0.935664 0.565497 B\n0.213110 0.064336 0.434503 B\n0.851226 0.064336 0.934503 B\n0.148774 0.935664 0.065497 B\n0.274650 0.199290 0.692215 B\n0.725350 0.800710 0.307785 B\n0.075360 0.800710 0.807785 B\n0.924640 0.199290 0.192215 B\n0.548196 0.708837 0.837113 B\n0.451804 0.291163 0.162887 B\n0.839359 0.291163 0.662887 B\n0.160641 0.708837 0.337113 B\n0.356384 0.391632 0.866713 B\n0.643616 0.608368 0.133287 B\n0.964752 0.608368 0.633287 B\n0.035248 0.391632 0.366713 B\n0.373758 0.146858 0.968933 B\n0.626242 0.853142 0.031067 B\n0.226900 0.853142 0.531067 B\n0.773100 0.146858 0.468933 B\n0.419318 0.503633 0.781889 B\n0.580682 0.496367 0.218111 B\n0.915685 0.496367 0.718111 B\n0.084315 0.503633 0.281889 B\n0.481650 0.516055 0.961497 B\n0.518350 0.483945 0.038503 B\n0.965595 0.483945 0.538503 B\n0.034405 0.516055 0.461497 B\n0.227447 0.103940 0.775221 B\n0.772553 0.896060 0.224779 B\n0.123507 0.896060 0.724779 B\n0.876493 0.103940 0.275221 B\n0.221775 0.183911 0.876545 B\n0.778225 0.816089 0.123455 B\n0.037864 0.816089 0.623455 B\n0.962136 0.183911 0.376545 B\n0.569652 0.705347 0.941725 B\n0.430348 0.294653 0.058275 B\n0.864305 0.294653 0.558275 B\n0.135695 0.705347 0.441725 B\n0.735731 0.786796 0.984125 O\n0.264269 0.213204 0.015875 O\n0.948935 0.213204 0.515875 O\n0.051065 0.786796 0.484125 O\n0.684421 0.463861 0.756694 O\n0.315579 0.536139 0.243306 O\n0.220560 0.536139 0.743306 O\n0.779440 0.463861 0.256694 O\n0.811441 0.897149 0.726370 O\n0.188559 0.102851 0.273630 O\n0.914292 0.102851 0.773630 O\n0.085708 0.897149 0.226370 O\n0.690667 0.739584 0.891186 O\n0.309333 0.260416 0.108814 O\n0.951083 0.260416 0.608814 O\n0.048917 0.739584 0.391186 O\n0.676307 0.962664 0.914768 O\n0.323693 0.037336 0.085232 O\n0.713643 0.037336 0.585232 O\n0.286357 0.962664 0.414768 O\n0.312106 0.000000 0.750000 O\n0.687894 0.000000 0.250000 O\n0.154560 0.286387 0.864646 O\n0.845440 0.713613 0.135354 O\n0.868173 0.713613 0.635354 O\n0.131827 0.286387 0.364646 O\n0.503385 0.270398 0.665619 O\n0.496615 0.729602 0.334381 O\n0.232986 0.729602 0.834381 O\n0.767014 0.270398 0.165619 O\n0.221772 0.095852 0.659042 O\n0.778228 0.904147 0.340958 O\n0.125920 0.904147 0.840958 O\n0.874080 0.095852 0.159042 O\n0.243983 0.425624 0.814612 O\n0.756017 0.574376 0.185388 O\n0.818359 0.574376 0.685388 O\n0.181641 0.425624 0.314612 O\n0.558670 0.304595 0.555124 O\n0.441330 0.695405 0.444876 O\n0.254075 0.695405 0.944876 O\n0.745925 0.304595 0.055124 O\n0.264154 0.457966 0.917963 O\n0.735846 0.542034 0.082037 O\n0.806188 0.542034 0.582037 O\n0.193812 0.457966 0.417963 O\n0.661710 0.449984 0.986499 O\n0.338290 0.550016 0.013501 O\n0.211726 0.550016 0.513501 O\n0.788274 0.449984 0.486499 O\n0.142354 0.053459 0.957471 O\n0.857646 0.946541 0.042529 O\n0.088895 0.946541 0.542529 O\n0.911105 0.053459 0.457471 O\n0.665173 0.393923 0.866200 O\n0.334827 0.606077 0.133800 O\n0.271249 0.606077 0.633800 O\n0.728751 0.393923 0.366200 O\n0.676486 0.603618 0.944970 O\n0.323514 0.396382 0.055030 O\n0.072869 0.396382 0.555030 O\n0.927131 0.603618 0.444970 O\n0.796806 0.874273 0.610725 O\n0.203194 0.125727 0.389275 O\n0.922534 0.125727 0.889275 O\n0.077466 0.874273 0.110725 O\n0.381437 0.189209 0.745965 O\n0.618563 0.810791 0.254035 O\n0.192227 0.810791 0.754035 O\n0.807773 0.189209 0.245965 O\n0.405082 0.212798 0.926150 O\n0.594918 0.787202 0.073850 O\n0.192283 0.787202 0.573850 O\n0.807717 0.212798 0.426150 O\n0.743464 0.760888 0.800055 O\n0.256536 0.239112 0.199945 O\n0.982576 0.239112 0.699945 O\n0.017424 0.760888 0.300055 O\n0.527187 0.593114 0.826193 O\n0.472813 0.406886 0.173807 O\n0.934073 0.406886 0.673807 O\n0.065927 0.593114 0.326193 O\n0.554475 0.875834 0.522436 O\n0.445525 0.124166 0.477564 O\n0.678641 0.124166 0.977564 O\n0.321359 0.875834 0.022436 O\n0.367573 0.130265 0.830764 O\n0.632427 0.869735 0.169236 O\n0.237309 0.869735 0.669236 O\n0.762691 0.130265 0.330764 O\n",
"nsites": 150,
"nelements": 3,
"elements": [
"Eu",
"B",
"O"
],
"chemical_system": "B-Eu-O",
"density": 5.56172449823838,
"density_atomic": 0.10228755724118822,
"volume": 1466.4540247677296,
"volume_molar": 5.887461703479862,
"formula_full": "Eu20 B40 O90",
"formula_reduced": "Eu2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -1367.48639605,
"energy_per_atom": -9.116575973666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1305.65639605,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0238654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.075000Z",
"spacegroup": 15
},
{
"id": "mp-1074063",
"created_at": "2022-09-04T14:41:16.071849Z",
"structure_string": "Mg18 Si10\n1.0\n-6.885163 0.000000 0.000000\n3.303372 6.575752 0.000000\n-0.172717 -1.092912 -12.967381\nMg Si\n18 10\ndirect\n0.369418 0.064980 0.681481 Mg\n0.727549 0.058753 0.467354 Mg\n0.129241 0.641044 0.539443 Mg\n0.832511 0.665715 0.361929 Mg\n0.709896 0.711637 0.599952 Mg\n0.469975 0.316255 0.473683 Mg\n0.793862 0.124634 0.118724 Mg\n0.356066 0.986550 0.940278 Mg\n0.831998 0.575306 0.036119 Mg\n0.818849 0.216743 0.891676 Mg\n0.403941 0.230500 0.157271 Mg\n0.281731 0.487965 0.014065 Mg\n0.312891 0.922368 0.333009 Mg\n0.958073 0.146043 0.676039 Mg\n0.103032 0.285054 0.325426 Mg\n0.117149 0.592991 0.781091 Mg\n0.530813 0.691762 0.209595 Mg\n0.614341 0.496251 0.806095 Mg\n0.989547 0.906796 0.201126 Si\n0.086638 0.991441 0.507165 Si\n0.969332 0.877398 0.839784 Si\n0.663325 0.820064 0.952411 Si\n0.706341 0.267559 0.307329 Si\n0.555801 0.848647 0.770376 Si\n0.252227 0.812013 0.117923 Si\n0.210581 0.236669 0.843876 Si\n0.767506 0.376530 0.629501 Si\n0.437414 0.648299 0.417020 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.031749902146569,
"density_atomic": 0.04769206291043902,
"volume": 587.099787496742,
"volume_molar": 12.627134144540957,
"formula_full": "Mg18 Si10",
"formula_reduced": "Mg9Si5",
"formula_anonymous": "A5B9",
"energy": -81.54170491,
"energy_per_atom": -2.9122037467857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.25170491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.862000Z",
"spacegroup": 1
},
{
"id": "mp-1234714",
"created_at": "2022-09-04T14:41:15.466572Z",
"structure_string": "Y2 Mg1 Mn2 S2 O5\n1.0\n4.025177 -0.180047 -11.125251\n0.085483 3.622294 -11.009239\n-0.201229 0.193060 11.711886\nY Mg Mn S O\n2 1 2 2 5\ndirect\n0.255083 0.392961 0.999912 Y\n0.619773 0.687677 0.000126 Y\n0.808909 0.004955 0.000420 Mg\n0.053852 0.097067 0.999638 Mn\n0.317792 0.598821 0.003120 Mn\n0.151673 0.233289 0.000297 S\n0.718846 0.844966 0.999997 S\n0.000592 0.986132 0.997575 O\n0.569089 0.111504 0.498042 O\n0.788309 0.489537 0.487247 O\n0.070715 0.612880 0.501550 O\n0.300922 0.001322 0.512076 O\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Y",
"Mg",
"Mn",
"S",
"O"
],
"chemical_system": "Mg-Mn-O-S-Y",
"density": 4.434260804768272,
"density_atomic": 0.07025455153022934,
"volume": 170.80743864454965,
"volume_molar": 8.571886986437846,
"formula_full": "Y2 Mg1 Mn2 S2 O5",
"formula_reduced": "Y2MgMn2S2O5",
"formula_anonymous": "AB2C2D2E5",
"energy": -94.68250918,
"energy_per_atom": -7.890209098333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.90550918,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0102328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.167000Z",
"spacegroup": 8
},
{
"id": "mp-1215544",
"created_at": "2022-09-04T14:41:15.474317Z",
"structure_string": "Zn1 Cr4 Cd1 Se8\n1.0\n0.000000 5.379051 5.379051\n5.379051 0.000000 5.379051\n5.379051 5.379051 0.000000\nZn Cr Cd Se\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.624605 0.125132 0.125132 Cr\n0.125132 0.624605 0.125132 Cr\n0.125132 0.125132 0.624605 Cr\n0.125132 0.125132 0.125132 Cr\n0.750000 0.750000 0.750000 Cd\n0.328301 0.890566 0.890566 Se\n0.890566 0.328301 0.890566 Se\n0.890566 0.890566 0.328301 Se\n0.890566 0.890566 0.890566 Se\n0.907468 0.364177 0.364177 Se\n0.364177 0.907468 0.364177 Se\n0.364177 0.364177 0.907468 Se\n0.364177 0.364177 0.364177 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Zn",
"Cr",
"Cd",
"Se"
],
"chemical_system": "Cd-Cr-Se-Zn",
"density": 5.427875471449139,
"density_atomic": 0.044976023395896604,
"volume": 311.27696365609086,
"volume_molar": 13.38966921773131,
"formula_full": "Zn1 Cr4 Cd1 Se8",
"formula_reduced": "ZnCr4CdSe8",
"formula_anonymous": "ABC4D8",
"energy": -80.56284334,
"energy_per_atom": -5.75448881,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.78684334,
"band_gap": 0.1648,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9996571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.926000Z",
"spacegroup": 216
},
{
"id": "mp-1208166",
"created_at": "2022-09-04T14:41:16.569805Z",
"structure_string": "Tm8 Fe2\n1.0\n0.000000 5.187363 5.187363\n5.187363 0.000000 5.187363\n5.187363 5.187363 0.000000\nTm Fe\n8 2\ndirect\n0.384951 0.384951 0.384951 Tm\n0.384951 0.384951 0.845148 Tm\n0.384951 0.845148 0.384951 Tm\n0.865049 0.865049 0.404852 Tm\n0.865049 0.865049 0.865049 Tm\n0.845148 0.384951 0.384951 Tm\n0.865049 0.404852 0.865049 Tm\n0.404852 0.865049 0.865049 Tm\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Fe\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Tm",
"Fe"
],
"chemical_system": "Fe-Tm",
"density": 8.703062330702453,
"density_atomic": 0.035820371386375574,
"volume": 279.1707515294926,
"volume_molar": 16.812055617855897,
"formula_full": "Tm8 Fe2",
"formula_reduced": "Tm4Fe",
"formula_anonymous": "AB4",
"energy": -48.46546914,
"energy_per_atom": -4.846546914,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.46546914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.004000Z",
"spacegroup": 227
},
{
"id": "mp-1217832",
"created_at": "2022-09-04T14:41:15.283940Z",
"structure_string": "Ta1 Ti1 Ni6\n1.0\n2.562999 -4.439244 0.000000\n2.562999 4.439244 0.000000\n0.000000 0.000000 4.229113\nTa Ti Ni\n1 1 6\ndirect\n0.666667 0.333333 0.500000 Ta\n0.333333 0.666667 0.000000 Ti\n0.672732 0.836366 0.500000 Ni\n0.163634 0.836366 0.500000 Ni\n0.163634 0.327268 0.500000 Ni\n0.324175 0.162087 0.000000 Ni\n0.837913 0.162087 0.000000 Ni\n0.837913 0.675825 0.000000 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ta",
"Ti",
"Ni"
],
"chemical_system": "Ni-Ta-Ti",
"density": 10.024668339802847,
"density_atomic": 0.08312913256546244,
"volume": 96.23581713306305,
"volume_molar": 7.244320461611567,
"formula_full": "Ta1 Ti1 Ni6",
"formula_reduced": "TaTiNi6",
"formula_anonymous": "ABC6",
"energy": -57.72354179,
"energy_per_atom": -7.21544272375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.72354179,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.226000Z",
"spacegroup": 187
},
{
"id": "mp-1222773",
"created_at": "2022-09-04T14:41:16.710046Z",
"structure_string": "Li2 Fe1 P2 S6\n1.0\n2.928094 -5.071607 0.000000\n2.928094 5.071607 0.000000\n0.000000 0.000000 6.565448\nLi Fe P S\n2 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.500000 Fe\n0.333333 0.666667 0.665588 P\n0.333333 0.666667 0.334412 P\n0.975828 0.339924 0.732223 S\n0.364097 0.024172 0.732223 S\n0.660076 0.635903 0.732223 S\n0.660076 0.024172 0.267777 S\n0.364097 0.339924 0.267777 S\n0.975828 0.635903 0.267777 S\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"S"
],
"chemical_system": "Fe-Li-P-S",
"density": 2.7596602565787274,
"density_atomic": 0.05641150887809553,
"volume": 194.99567054252782,
"volume_molar": 10.675376141797164,
"formula_full": "Li2 Fe1 P2 S6",
"formula_reduced": "Li2Fe(PS3)2",
"formula_anonymous": "AB2C2D6",
"energy": -57.05417951,
"energy_per_atom": -5.186743591818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.03617951,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.68e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.259000Z",
"spacegroup": 149
}
]
}