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=12149",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12147",
"results": [
{
"id": "mp-1100709",
"created_at": "2022-09-04T14:43:09.600685Z",
"structure_string": "Mg5 Si6\n1.0\n4.314357 0.000000 0.000000\n-0.312596 6.906774 0.000000\n-2.056029 -2.652955 6.786966\nMg Si\n5 6\ndirect\n0.500000 0.500000 0.500000 Mg\n0.145989 0.430772 0.808658 Mg\n0.854011 0.569228 0.191342 Mg\n0.086305 0.875087 0.660656 Mg\n0.913695 0.124913 0.339344 Mg\n0.462154 0.828941 0.384195 Si\n0.537846 0.171059 0.615805 Si\n0.309185 0.238541 0.106759 Si\n0.279993 0.869386 0.070965 Si\n0.690815 0.761459 0.893241 Si\n0.720007 0.130614 0.929035 Si\n",
"nsites": 11,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3814255091438077,
"density_atomic": 0.0543908301447472,
"volume": 202.23997263373863,
"volume_molar": 11.071978022717474,
"formula_full": "Mg5 Si6",
"formula_reduced": "Mg5Si6",
"formula_anonymous": "A5B6",
"energy": -39.62092021,
"energy_per_atom": -3.6019018372727274,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.04692021,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.67e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.070000Z",
"spacegroup": 2
},
{
"id": "mp-780667",
"created_at": "2022-09-04T14:43:09.606698Z",
"structure_string": "Ca4 Sb8 H8 F56\n1.0\n11.062825 0.000000 0.000000\n0.000000 9.502506 0.000000\n0.000000 6.273564 10.786592\nCa Sb H F\n4 8 8 56\ndirect\n0.250508 0.110273 0.707975 Ca\n0.750508 0.889727 0.792025 Ca\n0.249492 0.110273 0.207975 Ca\n0.749492 0.889727 0.292025 Ca\n0.716149 0.406538 0.590327 Sb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.783851 0.406538 0.090327 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.216149 0.593462 0.909673 Sb\n0.283851 0.593462 0.409673 Sb\n0.744526 0.594940 0.240806 H\n0.003175 0.323231 0.621528 H\n0.244526 0.405060 0.259194 H\n0.496825 0.323231 0.121528 H\n0.503175 0.676769 0.878472 H\n0.755474 0.594940 0.740806 H\n0.996825 0.676769 0.378472 H\n0.255474 0.405060 0.759194 H\n0.020606 0.774846 0.111026 F\n0.720384 0.700172 0.227833 F\n0.108512 0.564611 0.423106 F\n0.464580 0.775100 0.085676 F\n0.547886 0.368777 0.614429 F\n0.277338 0.557826 0.270975 F\n0.297775 0.359626 0.517058 F\n0.717994 0.378185 0.451166 F\n0.064295 0.238779 0.658629 F\n0.217994 0.621815 0.048834 F\n0.745588 0.176284 0.700732 F\n0.140334 0.001135 0.906740 F\n0.410892 0.023365 0.857544 F\n0.777338 0.442174 0.229025 F\n0.645046 0.958156 0.933531 F\n0.901223 0.951652 0.894174 F\n0.964580 0.224900 0.414324 F\n0.608512 0.435389 0.076894 F\n0.220384 0.299828 0.272167 F\n0.520606 0.225154 0.388974 F\n0.401223 0.048348 0.605826 F\n0.952114 0.368777 0.114429 F\n0.145046 0.041844 0.566469 F\n0.910892 0.976635 0.642456 F\n0.640334 0.998865 0.593260 F\n0.202225 0.359626 0.017058 F\n0.245588 0.823716 0.799268 F\n0.435705 0.238779 0.158629 F\n0.564295 0.761221 0.841371 F\n0.754412 0.176284 0.200732 F\n0.797775 0.640374 0.982942 F\n0.359666 0.001135 0.406740 F\n0.089108 0.023365 0.357544 F\n0.854954 0.958156 0.433531 F\n0.047886 0.631223 0.885571 F\n0.598777 0.951652 0.394174 F\n0.479394 0.774846 0.611026 F\n0.779616 0.700172 0.727833 F\n0.391488 0.564611 0.923106 F\n0.035420 0.775100 0.585676 F\n0.098777 0.048348 0.105826 F\n0.354954 0.041844 0.066469 F\n0.222662 0.557826 0.770975 F\n0.589108 0.976635 0.142456 F\n0.859666 0.998865 0.093260 F\n0.254412 0.823716 0.299268 F\n0.782006 0.378185 0.951166 F\n0.935705 0.761221 0.341371 F\n0.282006 0.621815 0.548834 F\n0.702225 0.640374 0.482942 F\n0.722662 0.442174 0.729025 F\n0.452114 0.631223 0.385571 F\n0.535420 0.224900 0.914324 F\n0.891488 0.435389 0.576894 F\n0.279616 0.299828 0.772167 F\n0.979394 0.225154 0.888974 F\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Ca",
"Sb",
"H",
"F"
],
"chemical_system": "Ca-F-H-Sb",
"density": 3.2310094370857407,
"density_atomic": 0.06702319785916945,
"volume": 1133.935748032984,
"volume_molar": 8.985158799277004,
"formula_full": "Ca4 Sb8 H8 F56",
"formula_reduced": "CaSb2H2F14",
"formula_anonymous": "AB2C2D14",
"energy": -384.53100345,
"energy_per_atom": -5.059618466447368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -358.65900344999994,
"band_gap": 4.6984,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000436,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.660000Z",
"spacegroup": 14
},
{
"id": "mp-707645",
"created_at": "2022-09-04T14:43:09.614051Z",
"structure_string": "Na4 Ca6 B10 H4 S4 Cl2 O36\n1.0\n3.958870 5.115810 0.000000\n-3.958870 5.115810 0.000000\n0.000000 1.044184 18.953031\nNa Ca B H S Cl O\n4 6 10 4 4 2 36\ndirect\n0.118163 0.580602 0.578103 Na\n0.419398 0.881837 0.921897 Na\n0.881837 0.419398 0.421897 Na\n0.580602 0.118163 0.078103 Na\n0.389965 0.610035 0.750000 Ca\n0.610035 0.389965 0.250000 Ca\n0.827681 0.345820 0.902918 Ca\n0.654180 0.172319 0.597082 Ca\n0.172319 0.654180 0.097082 Ca\n0.345820 0.827681 0.402918 Ca\n0.153653 0.185712 0.681873 B\n0.814288 0.846347 0.818127 B\n0.846347 0.814288 0.318127 B\n0.185712 0.153653 0.181873 B\n0.968892 0.506228 0.751541 B\n0.493772 0.031108 0.748459 B\n0.031108 0.493772 0.248459 B\n0.506228 0.968892 0.251541 B\n0.810728 0.189272 0.750000 B\n0.189272 0.810728 0.250000 B\n0.880499 0.806203 0.924278 H\n0.193797 0.119501 0.575722 H\n0.119501 0.193797 0.075722 H\n0.806203 0.880499 0.424278 H\n0.339153 0.383950 0.922691 S\n0.616050 0.660847 0.577309 S\n0.660847 0.616050 0.077309 S\n0.383950 0.339153 0.422691 S\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.440217 0.530081 0.875473 O\n0.469919 0.559783 0.624527 O\n0.559783 0.469919 0.124527 O\n0.530081 0.440217 0.375473 O\n0.217194 0.506039 0.980684 O\n0.493961 0.782806 0.519316 O\n0.782806 0.493961 0.019316 O\n0.506039 0.217194 0.480684 O\n0.202850 0.289557 0.879333 O\n0.710443 0.797150 0.620667 O\n0.797150 0.710443 0.120667 O\n0.289557 0.202850 0.379333 O\n0.520170 0.209711 0.949760 O\n0.790289 0.479830 0.550240 O\n0.479830 0.790289 0.050240 O\n0.209711 0.520170 0.449760 O\n0.982623 0.699525 0.774441 O\n0.300475 0.017377 0.725559 O\n0.017377 0.300475 0.225559 O\n0.699525 0.982623 0.274441 O\n0.141319 0.404043 0.710127 O\n0.595957 0.858681 0.789873 O\n0.858681 0.595957 0.289873 O\n0.404043 0.141319 0.210127 O\n0.943614 0.141380 0.685354 O\n0.858620 0.056386 0.814646 O\n0.056386 0.858620 0.314646 O\n0.141380 0.943614 0.185354 O\n0.802087 0.415302 0.771592 O\n0.584698 0.197913 0.728408 O\n0.197913 0.584698 0.228408 O\n0.415302 0.802087 0.271592 O\n0.249675 0.198648 0.610250 O\n0.801352 0.750325 0.889750 O\n0.750325 0.801352 0.389750 O\n0.198648 0.249675 0.110250 O\n",
"nsites": 66,
"nelements": 7,
"elements": [
"Na",
"Ca",
"B",
"H",
"S",
"Cl",
"O"
],
"chemical_system": "B-Ca-Cl-H-Na-O-S",
"density": 2.638229174741521,
"density_atomic": 0.08597053307126847,
"volume": 767.7049058807958,
"volume_molar": 7.004889402055612,
"formula_full": "Na4 Ca6 B10 H4 S4 Cl2 O36",
"formula_reduced": "Na2Ca3B5H2S2ClO18",
"formula_anonymous": "AB2C2D2E3F5G18",
"energy": -470.32176852,
"energy_per_atom": -7.1260874018181815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.36176852,
"band_gap": 5.481,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002848,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.875000Z",
"spacegroup": 15
},
{
"id": "mp-1103113",
"created_at": "2022-09-04T14:43:09.616333Z",
"structure_string": "Nd2 In8 Ni2\n1.0\n2.254593 -8.389799 0.000000\n2.254593 8.389799 0.000000\n0.000000 0.000000 7.255214\nNd In Ni\n2 8 2\ndirect\n0.881300 0.118700 0.750000 Nd\n0.118700 0.881300 0.250000 Nd\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.074552 0.925448 0.750000 In\n0.925448 0.074552 0.250000 In\n0.688193 0.311807 0.952242 In\n0.311807 0.688193 0.047758 In\n0.688193 0.311807 0.547758 In\n0.311807 0.688193 0.452242 In\n0.226513 0.773487 0.750000 Ni\n0.773487 0.226513 0.250000 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nd",
"In",
"Ni"
],
"chemical_system": "In-Nd-Ni",
"density": 8.01259496057301,
"density_atomic": 0.04372011673875512,
"volume": 274.473192093807,
"volume_molar": 13.774301646961872,
"formula_full": "Nd2 In8 Ni2",
"formula_reduced": "NdIn4Ni",
"formula_anonymous": "ABC4",
"energy": -47.37609305,
"energy_per_atom": -3.948007754166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.37609305,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004797,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.832000Z",
"spacegroup": 63
},
{
"id": "mp-780606",
"created_at": "2022-09-04T14:43:09.628757Z",
"structure_string": "Li6 Cr4 P6 O24\n1.0\n-5.101918 7.410700 -0.116404\n0.132759 4.740273 -6.907125\n-3.769633 -2.660914 -7.002675\nLi Cr P O\n6 4 6 24\ndirect\n0.848369 0.814399 0.917862 Li\n0.856536 0.408292 0.671510 Li\n0.626572 0.187505 0.254390 Li\n0.137826 0.942199 0.730815 Li\n0.135071 0.601974 0.328130 Li\n0.134415 0.187387 0.078790 Li\n0.955176 0.697147 0.647750 Cr\n0.563909 0.294324 0.853265 Cr\n0.432041 0.712801 0.143549 Cr\n0.041285 0.306756 0.345519 Cr\n0.751764 0.497778 0.961776 P\n0.747014 0.209393 0.539465 P\n0.747392 0.791651 0.250480 P\n0.249752 0.212812 0.747357 P\n0.250953 0.788368 0.463334 P\n0.243639 0.506104 0.038668 P\n0.800852 0.665557 0.826522 O\n0.736866 0.384589 0.867482 O\n0.899778 0.254370 0.536395 O\n0.730527 0.134092 0.745943 O\n0.580243 0.609085 0.000293 O\n0.798678 0.024453 0.508797 O\n0.802970 0.700784 0.467964 O\n0.905453 0.642232 0.206124 O\n0.908528 0.309754 0.154233 O\n0.418075 0.197387 0.802417 O\n0.266965 0.988028 0.875237 O\n0.575453 0.406779 0.379752 O\n0.427323 0.589042 0.613478 O\n0.718663 0.022081 0.127556 O\n0.582467 0.798270 0.200103 O\n0.093009 0.698206 0.840548 O\n0.092232 0.366156 0.789660 O\n0.193533 0.300528 0.530979 O\n0.190439 0.976132 0.492967 O\n0.421092 0.383083 0.012769 O\n0.266565 0.868538 0.255292 O\n0.107926 0.728509 0.475942 O\n0.258535 0.618968 0.132704 O\n0.192747 0.340239 0.167557 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.952162093335476,
"density_atomic": 0.08678088819136208,
"volume": 460.93098185161796,
"volume_molar": 6.939478133388622,
"formula_full": "Li6 Cr4 P6 O24",
"formula_reduced": "Li3Cr2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -308.01173606,
"energy_per_atom": -7.7002934015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.52773606,
"band_gap": 2.9721,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9983301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.088000Z",
"spacegroup": 1
},
{
"id": "mp-559203",
"created_at": "2022-09-04T14:43:09.601275Z",
"structure_string": "Cd8 Se8 O24\n1.0\n13.150299 0.000000 0.000000\n0.000000 5.840402 0.000000\n0.000000 1.699007 8.667425\nCd Se O\n8 8 24\ndirect\n0.755577 0.621830 0.851225 Cd\n0.577127 0.181547 0.113295 Cd\n0.255577 0.378170 0.648775 Cd\n0.077127 0.818453 0.386705 Cd\n0.244423 0.378170 0.148775 Cd\n0.922873 0.181547 0.613295 Cd\n0.744423 0.621830 0.351225 Cd\n0.422873 0.818453 0.886705 Cd\n0.974936 0.413487 0.235542 Se\n0.330401 0.970937 0.481155 Se\n0.525064 0.413487 0.735542 Se\n0.830401 0.029063 0.018845 Se\n0.169599 0.970937 0.981155 Se\n0.474936 0.586513 0.264458 Se\n0.025064 0.586513 0.764458 Se\n0.669599 0.029063 0.518845 Se\n0.349747 0.034084 0.662779 O\n0.236741 0.756210 0.503458 O\n0.980345 0.157392 0.369833 O\n0.849747 0.965916 0.837221 O\n0.519655 0.157392 0.869833 O\n0.405005 0.538094 0.727661 O\n0.019655 0.842608 0.630167 O\n0.579258 0.597483 0.846014 O\n0.480345 0.842608 0.130167 O\n0.762287 0.775877 0.085699 O\n0.737713 0.775877 0.585699 O\n0.736741 0.243790 0.996542 O\n0.763259 0.243790 0.496542 O\n0.920742 0.597483 0.346014 O\n0.594995 0.461906 0.272339 O\n0.094995 0.538094 0.227661 O\n0.905005 0.461906 0.772339 O\n0.420742 0.402517 0.153986 O\n0.237713 0.224123 0.914301 O\n0.263259 0.756210 0.003458 O\n0.150253 0.034084 0.162779 O\n0.650253 0.965916 0.337221 O\n0.262287 0.224123 0.414301 O\n0.079258 0.402517 0.653986 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cd",
"Se",
"O"
],
"chemical_system": "Cd-O-Se",
"density": 4.776820168898522,
"density_atomic": 0.06008852319399285,
"volume": 665.6845246614226,
"volume_molar": 10.022114773161947,
"formula_full": "Cd8 Se8 O24",
"formula_reduced": "CdSeO3",
"formula_anonymous": "ABC3",
"energy": -210.75664573,
"energy_per_atom": -5.26891614325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.26864573,
"band_gap": 3.4047,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0102087,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.530000Z",
"spacegroup": 14
},
{
"id": "mp-642238",
"created_at": "2022-09-04T14:43:09.601702Z",
"structure_string": "Y24 Ag4 Te8\n1.0\n4.091234 0.000000 0.000000\n0.000000 11.621551 0.000000\n0.000000 0.000000 22.149532\nY Ag Te\n24 4 8\ndirect\n0.750000 0.664431 0.891091 Y\n0.250000 0.119325 0.969413 Y\n0.750000 0.835569 0.391091 Y\n0.750000 0.387734 0.985190 Y\n0.250000 0.460108 0.657801 Y\n0.750000 0.112266 0.485190 Y\n0.250000 0.757416 0.266813 Y\n0.250000 0.335569 0.108909 Y\n0.750000 0.880675 0.030587 Y\n0.750000 0.539892 0.342199 Y\n0.250000 0.078352 0.352423 Y\n0.750000 0.619325 0.530587 Y\n0.250000 0.164431 0.608909 Y\n0.250000 0.039892 0.157801 Y\n0.750000 0.578352 0.147577 Y\n0.250000 0.421648 0.852423 Y\n0.250000 0.380675 0.469413 Y\n0.250000 0.742584 0.766813 Y\n0.750000 0.257416 0.233187 Y\n0.750000 0.242584 0.733187 Y\n0.250000 0.612266 0.014810 Y\n0.750000 0.921648 0.647577 Y\n0.750000 0.960108 0.842199 Y\n0.250000 0.887734 0.514810 Y\n0.750000 0.146997 0.073642 Ag\n0.250000 0.853003 0.926358 Ag\n0.250000 0.646997 0.426358 Ag\n0.750000 0.353003 0.573642 Ag\n0.250000 0.028764 0.739231 Te\n0.250000 0.779332 0.127121 Te\n0.250000 0.471236 0.239231 Te\n0.750000 0.971236 0.260769 Te\n0.750000 0.528764 0.760769 Te\n0.750000 0.279332 0.372879 Te\n0.250000 0.720668 0.627121 Te\n0.750000 0.220668 0.872879 Te\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Y",
"Ag",
"Te"
],
"chemical_system": "Ag-Te-Y",
"density": 5.654289161522413,
"density_atomic": 0.034183736653482316,
"volume": 1053.132381779353,
"volume_molar": 17.61697622774812,
"formula_full": "Y24 Ag4 Te8",
"formula_reduced": "Y6AgTe2",
"formula_anonymous": "AB2C6",
"energy": -219.69860129,
"energy_per_atom": -6.102738924722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.32260129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0322794,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.754000Z",
"spacegroup": 62
},
{
"id": "mp-1077299",
"created_at": "2022-09-04T14:43:09.621757Z",
"structure_string": "Re2 N4\n1.0\n1.435583 2.479821 0.000000\n-1.435583 2.479821 0.000000\n0.000000 2.082062 9.055878\nRe N\n2 4\ndirect\n0.061449 0.061449 0.939407 Re\n0.245374 0.245374 0.501621 Re\n0.453805 0.453805 0.797693 N\n0.518672 0.518672 0.643292 N\n0.634927 0.634927 0.369271 N\n0.339773 0.339773 0.071715 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Re",
"N"
],
"chemical_system": "N-Re",
"density": 11.033942590444012,
"density_atomic": 0.09305550093321066,
"volume": 64.47764978780158,
"volume_molar": 6.471558048268755,
"formula_full": "Re2 N4",
"formula_reduced": "ReN2",
"formula_anonymous": "AB2",
"energy": -58.11815758,
"energy_per_atom": -9.686359596666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.67415758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.886000Z",
"spacegroup": 8
},
{
"id": "mp-754342",
"created_at": "2022-09-04T14:43:09.626152Z",
"structure_string": "Sc2 Fe2 O6\n1.0\n1.684694 -2.917976 0.000000\n1.684694 2.917976 0.000000\n0.000000 0.000000 11.944255\nSc Fe O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n0.333333 0.666667 0.581363 O\n0.333333 0.666667 0.918637 O\n0.666667 0.333333 0.418637 O\n0.666667 0.333333 0.081363 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sc",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sc",
"density": 4.208115250017525,
"density_atomic": 0.08515461563596476,
"volume": 117.43344650570573,
"volume_molar": 7.072007447892902,
"formula_full": "Sc2 Fe2 O6",
"formula_reduced": "ScFeO3",
"formula_anonymous": "ABC3",
"energy": -86.94239036,
"energy_per_atom": -8.694239036,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.30839036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.808000Z",
"spacegroup": 194
},
{
"id": "mp-1096623",
"created_at": "2022-09-04T14:43:09.630418Z",
"structure_string": "Ba1 Ca1 In2\n1.0\n-6.551808 6.671395 9.956290\n6.551808 -6.671395 9.956290\n6.551808 6.671395 -9.956290\nBa Ca In\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 0.243411 0.243411 In\n0.000000 0.756589 0.756589 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"In"
],
"chemical_system": "Ba-Ca-In",
"density": 0.3882861570947227,
"density_atomic": 0.0022978657127827066,
"volume": 1740.7457614901332,
"volume_molar": 262.0754000766742,
"formula_full": "Ba1 Ca1 In2",
"formula_reduced": "BaCaIn2",
"formula_anonymous": "ABC2",
"energy": -4.55423677,
"energy_per_atom": -1.1385591925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.55423677,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8405212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.747000Z",
"spacegroup": 71
},
{
"id": "mp-560960",
"created_at": "2022-09-04T14:43:09.665912Z",
"structure_string": "Re24 S24 F96\n1.0\n8.614767 0.000000 0.000000\n0.000000 11.397702 0.000000\n0.000000 0.000000 28.673451\nRe S F\n24 24 96\ndirect\n0.386379 0.765764 0.147363 Re\n0.613621 0.234236 0.647363 Re\n0.957770 0.907041 0.897319 Re\n0.386379 0.734236 0.647363 Re\n0.084643 0.037611 0.033272 Re\n0.571207 0.741386 0.465864 Re\n0.957770 0.592959 0.397319 Re\n0.118817 0.998783 0.714532 Re\n0.466351 0.595010 0.783397 Re\n0.881183 0.001217 0.214532 Re\n0.915357 0.962389 0.533272 Re\n0.428793 0.258614 0.965864 Re\n0.533649 0.404990 0.283397 Re\n0.428793 0.241386 0.465864 Re\n0.881183 0.498783 0.714532 Re\n0.571207 0.758614 0.965864 Re\n0.042230 0.407041 0.897319 Re\n0.613621 0.265764 0.147363 Re\n0.118817 0.501217 0.214532 Re\n0.042230 0.092959 0.397319 Re\n0.533649 0.095010 0.783397 Re\n0.915357 0.537611 0.033272 Re\n0.466351 0.904990 0.283397 Re\n0.084643 0.462389 0.533272 Re\n0.480962 0.582786 0.620166 S\n0.551160 0.002611 0.338160 S\n0.637854 0.318786 0.482002 S\n0.362146 0.818786 0.482002 S\n0.448840 0.502611 0.338160 S\n0.102807 0.192862 0.340154 S\n0.081326 0.438258 0.066848 S\n0.897193 0.807138 0.840154 S\n0.519038 0.417214 0.120166 S\n0.918674 0.938258 0.066848 S\n0.917739 0.918869 0.691631 S\n0.917739 0.581131 0.191631 S\n0.480962 0.917214 0.120166 S\n0.102807 0.307138 0.840154 S\n0.082261 0.418869 0.691631 S\n0.897193 0.692862 0.340154 S\n0.081326 0.061742 0.566848 S\n0.918674 0.561742 0.566848 S\n0.519038 0.082786 0.620166 S\n0.082261 0.081131 0.191631 S\n0.551160 0.497389 0.838160 S\n0.448840 0.997389 0.838160 S\n0.637854 0.181213 0.982002 S\n0.362146 0.681214 0.982002 S\n0.363054 0.081274 0.738427 F\n0.127625 0.823194 0.922866 F\n0.169215 0.796220 0.145312 F\n0.359603 0.670662 0.093452 F\n0.625817 0.301154 0.213816 F\n0.561069 0.671374 0.161763 F\n0.438931 0.171374 0.161763 F\n0.025848 0.017368 0.968125 F\n0.718580 0.855747 0.490016 F\n0.384158 0.300423 0.405342 F\n0.830785 0.296220 0.145312 F\n0.872375 0.323194 0.922866 F\n0.202683 0.400721 0.583477 F\n0.543386 0.748465 0.794647 F\n0.636946 0.581274 0.738427 F\n0.992422 0.311641 0.527786 F\n0.025848 0.482632 0.468125 F\n0.829462 0.838300 0.946463 F\n0.992422 0.188359 0.027786 F\n0.007578 0.688359 0.027786 F\n0.953208 0.882662 0.255257 F\n0.281420 0.144253 0.990016 F\n0.727804 0.351500 0.304749 F\n0.797317 0.599279 0.083477 F\n0.543386 0.751535 0.294647 F\n0.378687 0.148713 0.519025 F\n0.953208 0.617338 0.755257 F\n0.103613 0.485076 0.372917 F\n0.511569 0.599660 0.436502 F\n0.103613 0.014924 0.872917 F\n0.169215 0.703780 0.645312 F\n0.171225 0.589862 0.268327 F\n0.186373 0.532713 0.898050 F\n0.248503 0.571340 0.524137 F\n0.636946 0.918726 0.238427 F\n0.272196 0.851500 0.304749 F\n0.872375 0.176807 0.422866 F\n0.625817 0.198846 0.713816 F\n0.640397 0.329338 0.593452 F\n0.896387 0.514924 0.872917 F\n0.751497 0.071340 0.524137 F\n0.640397 0.170662 0.093452 F\n0.813627 0.032713 0.898050 F\n0.186373 0.967287 0.398050 F\n0.157049 0.119368 0.670188 F\n0.829462 0.661700 0.446463 F\n0.896387 0.985076 0.372917 F\n0.358506 0.481271 0.747375 F\n0.621313 0.851287 0.019025 F\n0.641494 0.518729 0.247375 F\n0.725228 0.409487 0.679653 F\n0.488431 0.099660 0.436502 F\n0.363054 0.418726 0.238427 F\n0.797317 0.900721 0.583477 F\n0.974152 0.517368 0.968125 F\n0.488431 0.400340 0.936502 F\n0.281420 0.355747 0.490016 F\n0.621313 0.648713 0.519025 F\n0.561069 0.828626 0.661763 F\n0.384158 0.199577 0.905342 F\n0.127625 0.676806 0.422866 F\n0.615842 0.699577 0.905342 F\n0.374183 0.801154 0.213816 F\n0.830785 0.203780 0.645312 F\n0.007578 0.811641 0.527786 F\n0.456614 0.248465 0.794647 F\n0.511569 0.900340 0.936502 F\n0.358506 0.018729 0.247375 F\n0.641494 0.981271 0.747375 F\n0.202683 0.099279 0.083477 F\n0.046792 0.382662 0.255257 F\n0.046792 0.117338 0.755257 F\n0.359603 0.829338 0.593452 F\n0.828775 0.089862 0.268327 F\n0.171225 0.910138 0.768327 F\n0.727804 0.148500 0.804749 F\n0.170538 0.161700 0.446463 F\n0.374183 0.698846 0.713816 F\n0.157049 0.380632 0.170188 F\n0.725228 0.090513 0.179653 F\n0.248503 0.928660 0.024137 F\n0.272196 0.648500 0.804749 F\n0.378687 0.351287 0.019025 F\n0.456614 0.251535 0.294647 F\n0.274772 0.909487 0.679653 F\n0.842951 0.619368 0.670188 F\n0.813627 0.467287 0.398050 F\n0.274772 0.590513 0.179653 F\n0.751497 0.428660 0.024137 F\n0.615842 0.800423 0.405342 F\n0.828775 0.410138 0.768327 F\n0.718580 0.644253 0.990016 F\n0.170538 0.338300 0.946463 F\n0.974152 0.982632 0.468125 F\n0.842951 0.880632 0.170188 F\n0.438931 0.328626 0.661763 F\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Re",
"S",
"F"
],
"chemical_system": "F-Re-S",
"density": 4.165422458213977,
"density_atomic": 0.051147179865588185,
"volume": 2815.404493041916,
"volume_molar": 11.774140384329764,
"formula_full": "Re24 S24 F96",
"formula_reduced": "ReSF4",
"formula_anonymous": "ABC4",
"energy": -880.56694091,
"energy_per_atom": -6.115048200763889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -824.14294091,
"band_gap": 0.4868,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.2554191,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.134000Z",
"spacegroup": 29
},
{
"id": "mp-567458",
"created_at": "2022-09-04T14:43:09.724167Z",
"structure_string": "Ho1 P2 Ru2\n1.0\n-2.026683 2.026683 4.769008\n2.026683 -2.026683 4.769008\n2.026683 2.026683 -4.769008\nHo P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.375475 0.375475 0.000000 P\n0.624525 0.624525 0.000000 P\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ho",
"P",
"Ru"
],
"chemical_system": "Ho-P-Ru",
"density": 9.09211168804148,
"density_atomic": 0.0638131690507829,
"volume": 78.3537328481676,
"volume_molar": 9.43714416566202,
"formula_full": "Ho1 P2 Ru2",
"formula_reduced": "Ho(PRu)2",
"formula_anonymous": "AB2C2",
"energy": -39.13272075,
"energy_per_atom": -7.826544149999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.13272075,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0105958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.709000Z",
"spacegroup": 139
}
]
}