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=105",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=103",
"results": [
{
"id": "mp-1104209",
"created_at": "2022-09-04T14:47:36.918085Z",
"structure_string": "Nd2 Ni8 Sn4\n1.0\n-3.873297 -3.873297 3.986963\n-3.873297 3.873297 -3.986963\n3.873297 -3.873297 -3.986963\nNd Ni Sn\n2 8 4\ndirect\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.722224 0.445806 0.446190 Ni\n0.277776 0.723966 0.723582 Ni\n0.999616 0.945806 0.223582 Ni\n0.000384 0.223966 0.946190 Ni\n0.000384 0.276418 0.554194 Ni\n0.999616 0.553810 0.276034 Ni\n0.277776 0.053810 0.054194 Ni\n0.722224 0.776418 0.776034 Ni\n0.317040 0.408520 0.408520 Sn\n0.682960 0.091480 0.091480 Sn\n0.000000 0.908520 0.591480 Sn\n0.000000 0.591480 0.908520 Sn\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Nd",
"Ni",
"Sn"
],
"chemical_system": "Nd-Ni-Sn",
"density": 8.55663505338659,
"density_atomic": 0.05851459993367694,
"volume": 239.2565277019449,
"volume_molar": 10.291689196928225,
"formula_full": "Nd2 Ni8 Sn4",
"formula_reduced": "Nd(Ni2Sn)2",
"formula_anonymous": "AB2C4",
"energy": -77.55919632,
"energy_per_atom": -5.539942594285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.55919632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.297000Z",
"spacegroup": 140
},
{
"id": "mp-557181",
"created_at": "2022-09-04T14:47:34.378151Z",
"structure_string": "K12 Na12 N8 O32\n1.0\n7.104118 0.000000 0.000000\n0.000000 7.384121 0.000000\n0.000000 0.000000 16.320328\nK Na N O\n12 12 8 32\ndirect\n0.085191 0.206168 0.866996 K\n0.914809 0.793832 0.133004 K\n0.250000 0.500000 0.010730 K\n0.750000 0.500000 0.989270 K\n0.250000 0.000000 0.510730 K\n0.750000 0.000000 0.489270 K\n0.585191 0.293832 0.633004 K\n0.585191 0.206168 0.133004 K\n0.085191 0.293832 0.366996 K\n0.414809 0.706168 0.366996 K\n0.914809 0.706168 0.633004 K\n0.414809 0.793832 0.866996 K\n0.750000 0.500000 0.792916 Na\n0.250000 0.500000 0.530400 Na\n0.750000 0.000000 0.757882 Na\n0.750000 0.500000 0.257882 Na\n0.250000 0.500000 0.207084 Na\n0.250000 0.000000 0.242118 Na\n0.750000 0.500000 0.469600 Na\n0.750000 0.000000 0.292916 Na\n0.750000 0.000000 0.969600 Na\n0.250000 0.500000 0.742118 Na\n0.250000 0.000000 0.030400 Na\n0.250000 0.000000 0.707084 Na\n0.016617 0.240553 0.130166 N\n0.516617 0.240553 0.869834 N\n0.516617 0.259447 0.369834 N\n0.016617 0.259447 0.630166 N\n0.483383 0.759447 0.130166 N\n0.483383 0.740553 0.630166 N\n0.983383 0.759447 0.869834 N\n0.983383 0.740553 0.369834 N\n0.540094 0.578849 0.134904 O\n0.052381 0.644810 0.302556 O\n0.947619 0.144810 0.197444 O\n0.540094 0.921151 0.634904 O\n0.552381 0.855190 0.197444 O\n0.052381 0.855190 0.802556 O\n0.447619 0.144810 0.802556 O\n0.785197 0.769139 0.868886 O\n0.959906 0.421151 0.134904 O\n0.714803 0.230861 0.868886 O\n0.459906 0.421151 0.865096 O\n0.951107 0.164612 0.056532 O\n0.951107 0.335388 0.556532 O\n0.048893 0.664612 0.443468 O\n0.285197 0.730861 0.631114 O\n0.548893 0.664612 0.556532 O\n0.451107 0.335388 0.443468 O\n0.447619 0.355190 0.302556 O\n0.451107 0.164612 0.943468 O\n0.947619 0.355190 0.697444 O\n0.714803 0.269139 0.368886 O\n0.459906 0.078849 0.365096 O\n0.959906 0.078849 0.634904 O\n0.785197 0.730861 0.368886 O\n0.040094 0.921151 0.365096 O\n0.214803 0.269139 0.631114 O\n0.548893 0.835388 0.056532 O\n0.552381 0.644810 0.697444 O\n0.285197 0.769139 0.131114 O\n0.214803 0.230861 0.131114 O\n0.048893 0.835388 0.943468 O\n0.040094 0.578849 0.865096 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Na",
"N",
"O"
],
"chemical_system": "K-N-Na-O",
"density": 2.6554836541150433,
"density_atomic": 0.07475532260903116,
"volume": 856.1263300904835,
"volume_molar": 8.055801981479867,
"formula_full": "K12 Na12 N8 O32",
"formula_reduced": "K3Na3(NO4)2",
"formula_anonymous": "A2B3C3D8",
"energy": -343.25515672999995,
"energy_per_atom": -5.363361823906249,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.27115673,
"band_gap": 4.3723,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.734000Z",
"spacegroup": 60
},
{
"id": "mp-558722",
"created_at": "2022-09-04T14:47:34.386276Z",
"structure_string": "K6 Np2 Mo4 O20\n1.0\n7.494097 0.000000 0.000000\n-2.640386 7.631365 0.000000\n-0.777901 -0.650812 10.409552\nK Np Mo O\n6 2 4 20\ndirect\n0.733523 0.881983 0.406989 K\n0.787768 0.162837 0.765897 K\n0.266477 0.118017 0.593011 K\n0.280781 0.614252 0.928059 K\n0.719219 0.385748 0.071941 K\n0.212232 0.837163 0.234103 K\n0.855460 0.703602 0.739561 Np\n0.144540 0.296398 0.260439 Np\n0.302928 0.629055 0.574856 Mo\n0.750391 0.891094 0.064163 Mo\n0.697072 0.370945 0.425144 Mo\n0.249609 0.108906 0.935837 Mo\n0.100804 0.088972 0.345409 O\n0.315721 0.192581 0.102581 O\n0.514731 0.609508 0.656681 O\n0.461886 0.113267 0.869310 O\n0.485269 0.390492 0.343319 O\n0.163343 0.685814 0.693153 O\n0.899196 0.911028 0.654591 O\n0.632873 0.198494 0.531735 O\n0.836657 0.314186 0.306847 O\n0.836843 0.746046 0.155580 O\n0.176277 0.497925 0.170950 O\n0.684279 0.807419 0.897419 O\n0.823723 0.502075 0.829050 O\n0.175356 0.424855 0.484535 O\n0.538114 0.886733 0.130690 O\n0.913235 0.117881 0.081390 O\n0.163157 0.253954 0.844420 O\n0.824644 0.575145 0.515465 O\n0.367127 0.801506 0.468265 O\n0.086765 0.882119 0.918610 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Np",
"Mo",
"O"
],
"chemical_system": "K-Mo-Np-O",
"density": 3.9394365072760182,
"density_atomic": 0.05375221971989398,
"volume": 595.3242520356165,
"volume_molar": 11.203520136250622,
"formula_full": "K6 Np2 Mo4 O20",
"formula_reduced": "K3Np(MoO5)2",
"formula_anonymous": "AB2C3D10",
"energy": -254.05551568,
"energy_per_atom": -7.939234865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.50751568,
"band_gap": 0.7984,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9996312,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.193000Z",
"spacegroup": 2
},
{
"id": "mp-1221996",
"created_at": "2022-09-04T14:47:34.579934Z",
"structure_string": "Mn4 Co2 O8\n1.0\n-5.808135 -0.000002 0.000003\n0.000002 5.793492 0.009555\n-2.904064 2.889004 -4.695637\nMn Co O\n4 2 8\ndirect\n0.624873 0.374870 0.750240 Mn\n0.625027 0.375033 0.249991 Mn\n0.124984 0.375024 0.250002 Mn\n0.625010 0.875007 0.749988 Mn\n0.250125 0.749777 0.499747 Co\n0.999893 0.000239 0.000207 Co\n0.403126 0.130751 0.737663 O\n0.859216 0.130755 0.737660 O\n0.390798 0.619248 0.762305 O\n0.846897 0.619242 0.762306 O\n0.868145 0.139067 0.263706 O\n0.869684 0.595795 0.260631 O\n0.380354 0.154217 0.239290 O\n0.381868 0.610976 0.236264 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mn-O",
"density": 4.888354385368711,
"density_atomic": 0.08851478229494308,
"volume": 158.16567173322676,
"volume_molar": 6.80354241841032,
"formula_full": "Mn4 Co2 O8",
"formula_reduced": "Mn2CoO4",
"formula_anonymous": "AB2C4",
"energy": -116.23216954,
"energy_per_atom": -8.302297824285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.78816954,
"band_gap": 0.6991,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0004057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.376000Z",
"spacegroup": 141
},
{
"id": "mp-1221404",
"created_at": "2022-09-04T14:47:34.628992Z",
"structure_string": "Mo2 Se2 S2\n1.0\n1.628985 -2.821485 0.000000\n1.628985 2.821485 0.000000\n0.000000 0.000000 14.262654\nMo Se S\n2 2 2\ndirect\n0.000000 0.000000 0.257786 Mo\n0.000000 0.000000 0.742214 Mo\n0.666667 0.333333 0.862115 Se\n0.333333 0.666667 0.137885 Se\n0.333333 0.666667 0.365165 S\n0.666667 0.333333 0.634835 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mo",
"Se",
"S"
],
"chemical_system": "Mo-S-Se",
"density": 5.24264954641431,
"density_atomic": 0.045764221295534604,
"volume": 131.10678670250735,
"volume_molar": 13.159058735229925,
"formula_full": "Mo2 Se2 S2",
"formula_reduced": "MoSeS",
"formula_anonymous": "ABC",
"energy": -43.459376500000005,
"energy_per_atom": -7.243229416666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.5093765,
"band_gap": 1.2025000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.271000Z",
"spacegroup": 164
},
{
"id": "mp-693409",
"created_at": "2022-09-04T14:47:34.644810Z",
"structure_string": "Ca10 Ti8 Nb1 Al1 Si10 O50\n1.0\n6.666785 0.000000 0.000000\n-2.911471 -6.513426 0.000000\n-3.258345 0.034465 -21.926401\nCa Ti Nb Al Si O\n10 8 1 1 10 50\ndirect\n0.165519 0.247812 0.331399 Ca\n0.635691 0.748624 0.268661 Ca\n0.765018 0.249881 0.531428 Ca\n0.234982 0.750119 0.468572 Ca\n0.364309 0.251376 0.731339 Ca\n0.834481 0.752188 0.668601 Ca\n0.978006 0.262321 0.931407 Ca\n0.434147 0.735163 0.868606 Ca\n0.565853 0.264837 0.131394 Ca\n0.021994 0.737679 0.068593 Ca\n0.100973 0.996674 0.199448 Ti\n0.699558 0.998994 0.400159 Ti\n0.699610 0.499089 0.399874 Ti\n0.300442 0.001006 0.599841 Ti\n0.300390 0.500911 0.600126 Ti\n0.899027 0.003326 0.800552 Ti\n0.898282 0.498355 0.799901 Ti\n0.101718 0.501645 0.200099 Ti\n0.500000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Al\n0.164231 0.748750 0.327777 Si\n0.636344 0.248157 0.272143 Si\n0.763638 0.749209 0.527854 Si\n0.236362 0.250791 0.472146 Si\n0.363656 0.751843 0.727857 Si\n0.835769 0.251250 0.672223 Si\n0.952842 0.743340 0.928155 Si\n0.434182 0.254944 0.872235 Si\n0.565818 0.745056 0.127765 Si\n0.047158 0.256660 0.071845 Si\n0.427299 0.092729 0.224915 O\n0.243353 0.614945 0.285231 O\n0.111531 0.247417 0.227531 O\n0.044877 0.883457 0.285435 O\n0.800125 0.408027 0.225806 O\n0.000774 0.590298 0.374328 O\n0.755636 0.113170 0.314392 O\n0.685865 0.747987 0.372514 O\n0.025983 0.090577 0.425329 O\n0.557536 0.381775 0.314792 O\n0.841870 0.614790 0.485325 O\n0.373265 0.905807 0.374801 O\n0.713783 0.248561 0.427552 O\n0.643407 0.883288 0.485476 O\n0.398559 0.405994 0.425568 O\n0.601441 0.594006 0.574432 O\n0.356593 0.116712 0.514524 O\n0.286217 0.751439 0.572448 O\n0.626735 0.094193 0.625199 O\n0.158130 0.385210 0.514675 O\n0.442464 0.618225 0.685208 O\n0.974017 0.909423 0.574671 O\n0.314135 0.252013 0.627486 O\n0.244364 0.886830 0.685608 O\n0.999226 0.409702 0.625672 O\n0.199875 0.591973 0.774194 O\n0.955123 0.116543 0.714565 O\n0.888469 0.752583 0.772469 O\n0.224591 0.096423 0.825823 O\n0.756647 0.385055 0.714769 O\n0.038554 0.613633 0.885897 O\n0.572701 0.907271 0.775085 O\n0.910983 0.250360 0.827642 O\n0.840074 0.881784 0.885115 O\n0.596765 0.411592 0.825228 O\n0.793056 0.590106 0.975198 O\n0.555568 0.116858 0.913354 O\n0.484868 0.743730 0.972918 O\n0.833929 0.094589 0.025351 O\n0.360366 0.385987 0.916299 O\n0.639634 0.614013 0.083701 O\n0.166071 0.905411 0.974649 O\n0.515132 0.256270 0.027082 O\n0.444432 0.883142 0.086646 O\n0.206944 0.409894 0.024802 O\n0.403235 0.588408 0.174772 O\n0.159926 0.118216 0.114885 O\n0.089017 0.749640 0.172358 O\n0.961446 0.386367 0.114103 O\n0.775409 0.903577 0.174177 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ca",
"Ti",
"Nb",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-Nb-O-Si-Ti",
"density": 3.460918395877231,
"density_atomic": 0.08402271323783232,
"volume": 952.1235022910324,
"volume_molar": 7.167277189625974,
"formula_full": "Ca10 Ti8 Nb1 Al1 Si10 O50",
"formula_reduced": "Ca10Ti8NbAl(SiO5)10",
"formula_anonymous": "ABC8D10E10F50",
"energy": -674.94663702,
"energy_per_atom": -8.43683296275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -640.5966370199999,
"band_gap": 2.8619,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.008000Z",
"spacegroup": 2
},
{
"id": "mp-1187944",
"created_at": "2022-09-04T14:47:34.655370Z",
"structure_string": "Yb2 Zn1 Ge1\n1.0\n0.000000 3.595991 3.595991\n3.595991 0.000000 3.595991\n3.595991 3.595991 0.000000\nYb Zn Ge\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Yb\n0.250000 0.250000 0.250000 Yb\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Zn",
"Ge"
],
"chemical_system": "Ge-Yb-Zn",
"density": 8.644192141113228,
"density_atomic": 0.04301047187692477,
"volume": 93.00060718808366,
"volume_molar": 14.00156868130269,
"formula_full": "Yb2 Zn1 Ge1",
"formula_reduced": "Yb2ZnGe",
"formula_anonymous": "ABC2",
"energy": -11.23999022,
"energy_per_atom": -2.809997555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.23999022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.892000Z",
"spacegroup": 225
},
{
"id": "mp-1191058",
"created_at": "2022-09-04T14:47:34.714565Z",
"structure_string": "Dy16 Ga6 Co2\n1.0\n5.013097 -8.682938 0.000000\n5.013097 8.682938 0.000000\n0.000000 0.000000 6.918051\nDy Ga Co\n16 6 2\ndirect\n0.172659 0.827341 0.510375 Dy\n0.654682 0.827341 0.510375 Dy\n0.172659 0.345318 0.510375 Dy\n0.827341 0.172659 0.010375 Dy\n0.345318 0.172659 0.010375 Dy\n0.827341 0.654682 0.010375 Dy\n0.333333 0.666667 0.827614 Dy\n0.666667 0.333333 0.327614 Dy\n0.463394 0.536606 0.207378 Dy\n0.073211 0.536606 0.207378 Dy\n0.463394 0.926789 0.207378 Dy\n0.536606 0.463394 0.707378 Dy\n0.926789 0.463394 0.707378 Dy\n0.536606 0.073211 0.707378 Dy\n0.000000 0.000000 0.231429 Dy\n0.000000 0.000000 0.731429 Dy\n0.163388 0.836612 0.960211 Ga\n0.673224 0.836612 0.960211 Ga\n0.163388 0.326776 0.960211 Ga\n0.836612 0.163388 0.460211 Ga\n0.326776 0.163388 0.460211 Ga\n0.836612 0.673224 0.460211 Ga\n0.333333 0.666667 0.444483 Co\n0.666667 0.333333 0.944483 Co\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"Co"
],
"chemical_system": "Co-Dy-Ga",
"density": 8.647028550273864,
"density_atomic": 0.03984966536200798,
"volume": 602.2635267316751,
"volume_molar": 15.11214888580071,
"formula_full": "Dy16 Ga6 Co2",
"formula_reduced": "Dy8Ga3Co",
"formula_anonymous": "AB3C8",
"energy": -115.74633077,
"energy_per_atom": -4.822763782083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.74633077,
"band_gap": 0.0001000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.56e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.375000Z",
"spacegroup": 186
},
{
"id": "mp-779200",
"created_at": "2022-09-04T14:47:34.909861Z",
"structure_string": "Li4 Nb2 Cr3 Ni3 O16\n1.0\n5.927352 0.000000 0.000000\n-2.946905 5.151080 0.000000\n-0.017437 -0.061539 9.658316\nLi Nb Cr Ni O\n4 2 3 3 16\ndirect\n0.322041 0.661580 0.899038 Li\n0.007026 0.001964 0.989765 Li\n0.002938 0.998983 0.494676 Li\n0.667478 0.338034 0.399555 Li\n0.335331 0.660600 0.499754 Nb\n0.683259 0.343244 0.995192 Nb\n0.186595 0.840159 0.221222 Cr\n0.175052 0.342302 0.215984 Cr\n0.348424 0.170748 0.725988 Cr\n0.661833 0.829670 0.211788 Ni\n0.827039 0.658382 0.711865 Ni\n0.826348 0.167717 0.712026 Ni\n0.177319 0.839586 0.592592 O\n0.039280 0.523837 0.339489 O\n0.309709 0.662756 0.107337 O\n0.015002 0.001074 0.304357 O\n0.015375 0.007076 0.798620 O\n0.174129 0.333571 0.593677 O\n0.472669 0.965940 0.338742 O\n0.475414 0.516821 0.340303 O\n0.337183 0.167219 0.098487 O\n0.671043 0.836321 0.588246 O\n0.498964 0.465225 0.846296 O\n0.498802 0.032466 0.844795 O\n0.635037 0.318584 0.608466 O\n0.843427 0.672809 0.093121 O\n0.953471 0.476409 0.844340 O\n0.839810 0.167219 0.092121 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Nb-Ni-O",
"density": 4.514043099563584,
"density_atomic": 0.09495057675538543,
"volume": 294.89025719279675,
"volume_molar": 6.342395134170087,
"formula_full": "Li4 Nb2 Cr3 Ni3 O16",
"formula_reduced": "Li4Nb2Cr3Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -214.91856289,
"energy_per_atom": -7.675662960357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.30656289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.758000Z",
"spacegroup": 1
},
{
"id": "mp-3679",
"created_at": "2022-09-04T14:47:35.027414Z",
"structure_string": "Ni4 Sb4 S4\n1.0\n5.933990 0.000000 0.000000\n0.000000 5.933990 0.000000\n0.000000 0.000000 5.933990\nNi Sb S\n4 4 4\ndirect\n0.479634 0.979634 0.520366 Ni\n0.979634 0.520366 0.479634 Ni\n0.520366 0.479634 0.979634 Ni\n0.020366 0.020366 0.020366 Ni\n0.131582 0.631582 0.868418 Sb\n0.631582 0.868418 0.131582 Sb\n0.868418 0.131582 0.631582 Sb\n0.368418 0.368418 0.368418 Sb\n0.881326 0.381326 0.118674 S\n0.381326 0.118674 0.881326 S\n0.118674 0.881326 0.381326 S\n0.618674 0.618674 0.618674 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ni",
"Sb",
"S"
],
"chemical_system": "Ni-S-Sb",
"density": 6.755619739807097,
"density_atomic": 0.05743026440281715,
"volume": 208.94906413510014,
"volume_molar": 10.486005632432008,
"formula_full": "Ni4 Sb4 S4",
"formula_reduced": "NiSbS",
"formula_anonymous": "ABC",
"energy": -62.74238043000001,
"energy_per_atom": -5.228531702500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.96238043,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0316023,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.263000Z",
"spacegroup": 198
},
{
"id": "mp-867139",
"created_at": "2022-09-04T14:48:03.232441Z",
"structure_string": "Li1 Er2 Tc1\n1.0\n0.000000 3.464029 3.464029\n3.464029 0.000000 3.464029\n3.464029 3.464029 0.000000\nLi Er Tc\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Er",
"Tc"
],
"chemical_system": "Er-Li-Tc",
"density": 8.777946052505039,
"density_atomic": 0.04811554819006068,
"volume": 83.1332105829834,
"volume_molar": 12.515997399036193,
"formula_full": "Li1 Er2 Tc1",
"formula_reduced": "LiEr2Tc",
"formula_anonymous": "ABC2",
"energy": -21.66056344,
"energy_per_atom": -5.41514086,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.66056344,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.010313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.389000Z",
"spacegroup": 225
},
{
"id": "mp-1262309",
"created_at": "2022-09-04T14:47:34.454063Z",
"structure_string": "Ca2 Co2 Si4 O14\n1.0\n5.271002 -0.000519 0.000180\n-0.000677 7.922327 0.048363\n0.000342 0.048110 7.971840\nCa Co Si O\n2 2 4 14\ndirect\n0.483117 0.165520 0.673958 Ca\n0.482911 0.834954 0.326193 Ca\n0.007061 0.499935 0.500022 Co\n0.017244 0.000105 0.999997 Co\n0.937126 0.868196 0.634538 Si\n0.051782 0.642017 0.141533 Si\n0.051413 0.357920 0.857968 Si\n0.937162 0.131682 0.365567 Si\n0.835907 0.681646 0.583302 O\n0.835876 0.318261 0.416784 O\n0.196469 0.411980 0.677697 O\n0.196006 0.588164 0.322146 O\n0.833014 0.926892 0.816204 O\n0.204525 0.819164 0.089906 O\n0.204310 0.180850 0.909890 O\n0.832957 0.072852 0.183999 O\n0.244182 0.899177 0.599856 O\n0.760422 0.676610 0.188796 O\n0.099442 0.500144 0.999813 O\n0.783424 0.999961 0.500080 O\n0.760273 0.323134 0.811600 O\n0.244221 0.100836 0.400152 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Si",
"O"
],
"chemical_system": "Ca-Co-O-Si",
"density": 2.6655772024199984,
"density_atomic": 0.06608975876806172,
"volume": 332.8806219010083,
"volume_molar": 9.11206346074641,
"formula_full": "Ca2 Co2 Si4 O14",
"formula_reduced": "CaCoSi2O7",
"formula_anonymous": "ABC2D7",
"energy": -165.89826875,
"energy_per_atom": -7.540830397727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.00426875,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.723000Z",
"spacegroup": 3
}
]
}