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=-volume_molar&page=10417",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=10415",
"results": [
{
"id": "mp-1215623",
"created_at": "2022-09-04T14:42:20.399480Z",
"structure_string": "Zn1 Fe4 Co1 O8\n1.0\n0.000000 4.271816 4.271816\n4.271816 0.000000 4.271816\n4.271816 4.271816 0.000000\nZn Fe Co O\n1 4 1 8\ndirect\n0.000000 0.000000 0.000000 Zn\n0.625003 0.625003 0.124990 Fe\n0.625003 0.124990 0.625003 Fe\n0.124990 0.625003 0.625003 Fe\n0.625003 0.625003 0.625003 Fe\n0.250000 0.250000 0.250000 Co\n0.864754 0.864754 0.405738 O\n0.864754 0.405738 0.864754 O\n0.405738 0.864754 0.864754 O\n0.864754 0.864754 0.864754 O\n0.385202 0.385202 0.844393 O\n0.385202 0.844393 0.385202 O\n0.844393 0.385202 0.385202 O\n0.385202 0.385202 0.385202 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-O-Zn",
"density": 5.066762174486135,
"density_atomic": 0.08979671014939707,
"volume": 155.90771618144856,
"volume_molar": 6.70641580296295,
"formula_full": "Zn1 Fe4 Co1 O8",
"formula_reduced": "ZnFe4CoO8",
"formula_anonymous": "ABC4D8",
"energy": -105.05337304,
"energy_per_atom": -7.5038123599999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.89537304,
"band_gap": 1.5231000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.0000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.792000Z",
"spacegroup": 216
},
{
"id": "mp-1105327",
"created_at": "2022-09-04T14:42:56.769361Z",
"structure_string": "Cr10 Si6 C2\n1.0\n6.930858 0.000000 0.000000\n-3.465429 6.002299 0.000000\n0.000000 0.000000 4.818418\nCr Si C\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Cr\n0.333333 0.666667 0.000000 Cr\n0.333333 0.666667 0.500000 Cr\n0.666667 0.333333 0.500000 Cr\n0.770283 0.770283 0.750000 Cr\n0.229717 0.000000 0.750000 Cr\n0.000000 0.229717 0.750000 Cr\n0.229717 0.229717 0.250000 Cr\n0.770283 0.000000 0.250000 Cr\n0.000000 0.770283 0.250000 Cr\n0.405685 0.405685 0.750000 Si\n0.594315 0.000000 0.750000 Si\n0.000000 0.594315 0.750000 Si\n0.594315 0.594315 0.250000 Si\n0.405685 0.000000 0.250000 Si\n0.000000 0.405685 0.250000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cr",
"Si",
"C"
],
"chemical_system": "C-Cr-Si",
"density": 5.902310642483412,
"density_atomic": 0.08979732629714696,
"volume": 200.45140253326113,
"volume_molar": 6.706369786637328,
"formula_full": "Cr10 Si6 C2",
"formula_reduced": "Cr5Si3C",
"formula_anonymous": "AB3C5",
"energy": -151.92126418,
"energy_per_atom": -8.440070232222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.34726418000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1744309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.525000Z",
"spacegroup": 193
},
{
"id": "mp-772660",
"created_at": "2022-09-04T14:39:30.834752Z",
"structure_string": "Nb4 Cr4 O16\n1.0\n4.572451 0.000000 0.000013\n-0.000001 11.794276 0.000005\n0.000014 0.000002 4.955844\nNb Cr O\n4 4 16\ndirect\n0.000000 0.171509 0.249999 Nb\n0.999999 0.828497 0.749998 Nb\n0.500005 0.671510 0.250003 Nb\n0.500006 0.328498 0.750000 Nb\n0.000000 0.565621 0.749997 Cr\n0.500000 0.065624 0.750000 Cr\n0.999996 0.434371 0.249999 Cr\n0.499996 0.934376 0.250004 Cr\n0.229452 0.309128 0.424191 O\n0.229454 0.690869 0.924193 O\n0.270548 0.190868 0.924192 O\n0.270552 0.809133 0.424191 O\n0.729449 0.190869 0.575804 O\n0.729443 0.809132 0.075808 O\n0.770550 0.690868 0.575811 O\n0.770548 0.309129 0.075807 O\n0.257352 0.060966 0.415708 O\n0.257357 0.939035 0.915710 O\n0.242644 0.439034 0.915709 O\n0.242646 0.560964 0.415707 O\n0.757359 0.439034 0.584292 O\n0.757357 0.560963 0.084297 O\n0.742646 0.060966 0.084289 O\n0.742642 0.939036 0.584291 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nb",
"Cr",
"O"
],
"chemical_system": "Cr-Nb-O",
"density": 5.1917015803070905,
"density_atomic": 0.08979936545164074,
"volume": 267.26246760534866,
"volume_molar": 6.706217499101458,
"formula_full": "Nb4 Cr4 O16",
"formula_reduced": "NbCrO4",
"formula_anonymous": "ABC4",
"energy": -224.12439451,
"energy_per_atom": -9.338516437916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.13639451,
"band_gap": 1.5753999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.168000Z",
"spacegroup": 60
},
{
"id": "mp-777780",
"created_at": "2022-09-04T14:45:42.864272Z",
"structure_string": "Li6 Mn2 F12\n1.0\n5.906772 0.000000 0.000000\n-0.192527 6.109843 0.000000\n-0.016979 -0.098467 6.171280\nLi Mn F\n6 2 12\ndirect\n0.247677 0.049218 0.542191 Li\n0.937695 0.443310 0.767571 Li\n0.444212 0.739525 0.934238 Li\n0.555788 0.260475 0.065762 Li\n0.062305 0.556690 0.232429 Li\n0.752323 0.950782 0.457809 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.298810 0.079580 0.936780 F\n0.928322 0.084607 0.695508 F\n0.595013 0.451241 0.805615 F\n0.083108 0.694219 0.920603 F\n0.547351 0.191026 0.393574 F\n0.199593 0.407159 0.551908 F\n0.800407 0.592841 0.448092 F\n0.452649 0.808974 0.606426 F\n0.916892 0.305781 0.079397 F\n0.404987 0.548759 0.194385 F\n0.071678 0.915393 0.304492 F\n0.701190 0.920420 0.063220 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.8294936218393416,
"density_atomic": 0.08979961734665366,
"volume": 222.71809826086402,
"volume_molar": 6.706198687632172,
"formula_full": "Li6 Mn2 F12",
"formula_reduced": "Li3MnF6",
"formula_anonymous": "AB3C6",
"energy": -112.89191753,
"energy_per_atom": -5.6445958765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.01191753,
"band_gap": 1.0121,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9997046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.290000Z",
"spacegroup": 2
},
{
"id": "mp-781976",
"created_at": "2022-09-04T14:45:20.216099Z",
"structure_string": "Li8 Cu4 F20\n1.0\n4.991285 0.000000 0.000000\n0.000000 7.669903 0.000000\n0.000000 3.369406 9.308336\nLi Cu F\n8 4 20\ndirect\n0.484235 0.897322 0.873159 Li\n0.015765 0.897322 0.373159 Li\n0.986556 0.656422 0.674835 Li\n0.513444 0.656422 0.174835 Li\n0.486556 0.343578 0.825165 Li\n0.013444 0.343578 0.325165 Li\n0.984235 0.102678 0.626841 Li\n0.515765 0.102678 0.126841 Li\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.649569 0.962472 0.687221 F\n0.177921 0.872044 0.576629 F\n0.850431 0.962472 0.187221 F\n0.247334 0.632938 0.875820 F\n0.699433 0.772819 0.507525 F\n0.322079 0.872044 0.076629 F\n0.785397 0.518925 0.846930 F\n0.252666 0.632938 0.375820 F\n0.800567 0.772819 0.007525 F\n0.285397 0.481075 0.653070 F\n0.714603 0.518925 0.346930 F\n0.199433 0.227181 0.992475 F\n0.747334 0.367062 0.624180 F\n0.214603 0.481075 0.153070 F\n0.677921 0.127956 0.923371 F\n0.300567 0.227181 0.492475 F\n0.752666 0.367062 0.124180 F\n0.149569 0.037528 0.812779 F\n0.822079 0.127956 0.423371 F\n0.350431 0.037528 0.312779 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.213826875855131,
"density_atomic": 0.0897998656089164,
"volume": 356.3479720488876,
"volume_molar": 6.706180147559208,
"formula_full": "Li8 Cu4 F20",
"formula_reduced": "Li2CuF5",
"formula_anonymous": "AB2C5",
"energy": -147.97181041000002,
"energy_per_atom": -4.6241190753125005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.73181041,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.00009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.090000Z",
"spacegroup": 14
},
{
"id": "mp-766099",
"created_at": "2022-09-04T14:41:24.163274Z",
"structure_string": "Li8 V8 Si8 O32\n1.0\n10.667572 0.000000 0.000000\n0.000000 5.605614 0.000000\n0.000000 0.099127 10.428031\nLi V Si O\n8 8 8 32\ndirect\n0.158442 0.892567 0.825848 Li\n0.341558 0.892567 0.325848 Li\n0.619413 0.626775 0.588342 Li\n0.880587 0.626775 0.088342 Li\n0.119413 0.373225 0.911658 Li\n0.380587 0.373225 0.411658 Li\n0.658442 0.107433 0.674152 Li\n0.841558 0.107433 0.174152 Li\n0.872257 0.844718 0.516602 V\n0.627743 0.844718 0.016602 V\n0.407996 0.661924 0.769847 V\n0.092004 0.661924 0.269847 V\n0.907996 0.338076 0.730153 V\n0.592004 0.338076 0.230153 V\n0.372257 0.155282 0.983398 V\n0.127743 0.155282 0.483398 V\n0.900431 0.882538 0.836985 Si\n0.599569 0.882538 0.336985 Si\n0.145246 0.609937 0.579831 Si\n0.354754 0.609937 0.079831 Si\n0.645246 0.390063 0.920169 Si\n0.854754 0.390063 0.420169 Si\n0.400431 0.117462 0.663015 Si\n0.099569 0.117462 0.163015 Si\n0.803902 0.884202 0.958943 O\n0.500497 0.887526 0.654746 O\n0.696098 0.884202 0.458943 O\n0.999503 0.887526 0.154746 O\n0.830488 0.952091 0.696396 O\n0.062157 0.853959 0.570869 O\n0.669512 0.952091 0.196396 O\n0.437843 0.853959 0.070869 O\n0.247057 0.646664 0.691247 O\n0.979871 0.631887 0.831713 O\n0.252943 0.646664 0.191247 O\n0.520129 0.631887 0.331713 O\n0.560626 0.628593 0.881876 O\n0.305959 0.524895 0.935365 O\n0.939374 0.628593 0.381876 O\n0.194041 0.524895 0.435365 O\n0.805959 0.475105 0.564635 O\n0.060626 0.371407 0.618124 O\n0.694041 0.475105 0.064635 O\n0.439374 0.371407 0.118124 O\n0.479871 0.368113 0.668287 O\n0.747057 0.353336 0.808753 O\n0.020129 0.368113 0.168287 O\n0.752943 0.353336 0.308753 O\n0.562157 0.146041 0.929131 O\n0.330488 0.047909 0.803604 O\n0.937843 0.146041 0.429131 O\n0.169512 0.047909 0.303604 O\n0.000497 0.112474 0.845254 O\n0.303902 0.115798 0.541057 O\n0.499503 0.112474 0.345254 O\n0.196098 0.115798 0.041057 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.194770373838861,
"density_atomic": 0.08980426061476036,
"volume": 623.5784317653605,
"volume_molar": 6.705851948198314,
"formula_full": "Li8 V8 Si8 O32",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -445.26001841,
"energy_per_atom": -7.9510717573214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.67601841,
"band_gap": 1.7576,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0089415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.472000Z",
"spacegroup": 14
},
{
"id": "mp-686057",
"created_at": "2022-09-04T14:47:09.041245Z",
"structure_string": "Li8 Nb8 O24\n1.0\n5.231451 0.000000 0.000000\n-2.608144 -4.934700 0.000000\n-2.610999 0.569581 -17.253446\nLi Nb O\n8 8 24\ndirect\n0.336182 0.616057 0.058307 Li\n0.942112 0.558861 0.324418 Li\n0.082200 0.983190 0.180742 Li\n0.441512 0.308897 0.572356 Li\n0.690138 0.934809 0.447845 Li\n0.941177 0.059006 0.823047 Li\n0.190093 0.684061 0.697638 Li\n0.687221 0.425753 0.947987 Li\n0.021317 0.030832 0.003824 Nb\n0.521455 0.783425 0.254943 Nb\n0.761134 0.397193 0.131576 Nb\n0.023209 0.542885 0.503442 Nb\n0.274345 0.168444 0.377986 Nb\n0.522083 0.291776 0.753047 Nb\n0.773435 0.917846 0.628363 Nb\n0.271199 0.664771 0.877589 Nb\n0.496832 0.058732 0.186221 O\n0.434349 0.224144 0.030526 O\n0.943431 0.158043 0.093574 O\n0.569676 0.598658 0.156168 O\n0.062372 0.540735 0.218467 O\n0.992318 0.802773 0.434353 O\n0.990967 0.677825 0.060691 O\n0.937276 0.953470 0.281383 O\n0.426076 0.894216 0.343972 O\n0.048642 0.330070 0.405783 O\n0.562277 0.265967 0.468567 O\n0.492129 0.552934 0.684238 O\n0.500971 0.436675 0.311421 O\n0.437192 0.705717 0.530963 O\n0.922643 0.641617 0.593691 O\n0.548369 0.080752 0.655551 O\n0.061898 0.016152 0.718497 O\n0.993300 0.302556 0.935966 O\n0.995215 0.177392 0.559126 O\n0.937068 0.452416 0.780643 O\n0.421397 0.388922 0.843407 O\n0.047342 0.829240 0.905231 O\n0.556595 0.761767 0.967925 O\n0.494451 0.926021 0.809127 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 4.409493062654657,
"density_atomic": 0.08980514639912314,
"volume": 445.40877225707146,
"volume_molar": 6.705785805677168,
"formula_full": "Li8 Nb8 O24",
"formula_reduced": "LiNbO3",
"formula_anonymous": "ABC3",
"energy": -330.60470393,
"energy_per_atom": -8.26511759825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.11670393,
"band_gap": 3.0381,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0101318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.661000Z",
"spacegroup": 1
},
{
"id": "mp-756813",
"created_at": "2022-09-04T14:45:17.226021Z",
"structure_string": "Li4 Ti1 Mn3 P4 O16\n1.0\n6.158288 0.000000 0.000000\n0.000000 4.778730 0.000000\n0.000000 0.023215 10.594544\nLi Ti Mn P O\n4 1 3 4 16\ndirect\n0.249710 0.000409 0.000061 Li\n0.750290 0.000409 0.000061 Li\n0.750639 0.500926 0.500190 Li\n0.249361 0.500926 0.500190 Li\n0.000000 0.026074 0.720320 Ti\n0.500000 0.972248 0.280958 Mn\n0.500000 0.527057 0.781124 Mn\n0.000000 0.472640 0.218741 Mn\n0.000000 0.909687 0.407658 P\n0.000000 0.590043 0.907962 P\n0.500000 0.409918 0.091704 P\n0.500000 0.088432 0.591615 P\n0.000000 0.787851 0.544071 O\n0.201070 0.776395 0.338436 O\n0.798930 0.776395 0.338436 O\n0.500000 0.766942 0.595812 O\n0.500000 0.731398 0.095810 O\n0.200100 0.727474 0.838401 O\n0.799900 0.727474 0.838401 O\n0.000000 0.711930 0.043946 O\n0.500000 0.288720 0.955347 O\n0.701112 0.276024 0.161037 O\n0.298888 0.276024 0.161037 O\n0.000000 0.268523 0.905781 O\n0.000000 0.231441 0.403920 O\n0.701343 0.220757 0.661651 O\n0.298657 0.220757 0.661651 O\n0.500000 0.213124 0.455678 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-Ti",
"density": 3.3038287843703347,
"density_atomic": 0.08980556997819635,
"volume": 311.78467000207274,
"volume_molar": 6.705754177009399,
"formula_full": "Li4 Ti1 Mn3 P4 O16",
"formula_reduced": "Li4TiMn3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -217.50954645,
"energy_per_atom": -7.768198087499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.51354645,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9932733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.421000Z",
"spacegroup": 6
},
{
"id": "mp-1099611",
"created_at": "2022-09-04T14:44:57.724133Z",
"structure_string": "Sr4 Ca4 Co7 Cu1 O24\n1.0\n5.408392 5.409488 0.000000\n-5.408392 5.409488 0.000000\n0.000000 0.023454 7.611943\nSr Ca Co Cu O\n4 4 7 1 24\ndirect\n0.248617 0.751097 0.749500 Sr\n0.248606 0.248606 0.749665 Sr\n0.751097 0.248617 0.749500 Sr\n0.751564 0.751564 0.250267 Sr\n0.247382 0.753477 0.250242 Ca\n0.246931 0.246931 0.250269 Ca\n0.752620 0.752620 0.749566 Ca\n0.753477 0.247382 0.250242 Ca\n0.999980 0.500220 0.001619 Co\n0.999931 0.999931 0.498377 Co\n0.999945 0.500068 0.498561 Co\n0.500220 0.999980 0.001619 Co\n0.500087 0.500087 0.001573 Co\n0.500068 0.999945 0.498561 Co\n0.499948 0.499948 0.497966 Co\n0.000069 0.000069 0.000252 Cu\n0.254736 0.999858 0.007621 O\n0.254567 0.499993 0.006804 O\n0.250939 0.000002 0.493308 O\n0.243788 0.499738 0.495694 O\n0.745200 0.000256 0.001700 O\n0.745475 0.499745 0.001736 O\n0.748994 0.000392 0.497170 O\n0.756228 0.499520 0.497622 O\n0.996903 0.996903 0.744465 O\n0.997346 0.502023 0.748359 O\n0.002539 0.002539 0.253861 O\n0.002149 0.498591 0.251491 O\n0.502023 0.997346 0.748359 O\n0.501074 0.501074 0.742682 O\n0.498591 0.002149 0.251491 O\n0.499404 0.499404 0.258200 O\n0.000256 0.745200 0.001700 O\n0.999858 0.254736 0.007621 O\n0.000392 0.748994 0.497170 O\n0.000002 0.250939 0.493308 O\n0.499745 0.745475 0.001736 O\n0.499993 0.254567 0.006804 O\n0.499520 0.756228 0.497622 O\n0.499738 0.243788 0.495694 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 5.110825781960973,
"density_atomic": 0.08980699082982743,
"volume": 445.39962457705326,
"volume_molar": 6.705648084135427,
"formula_full": "Sr4 Ca4 Co7 Cu1 O24",
"formula_reduced": "Sr4Ca4Co7CuO24",
"formula_anonymous": "AB4C4D7E24",
"energy": -264.29551707,
"energy_per_atom": -6.60738792675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.34151707,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.22763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.510000Z",
"spacegroup": 8
},
{
"id": "mp-1041741",
"created_at": "2022-09-04T14:39:21.584113Z",
"structure_string": "Mg2 Cu2 P4 O14\n1.0\n-5.442047 0.000000 0.000000\n2.044965 6.061692 0.000000\n-0.151433 -1.061705 -7.425956\nMg Cu P O\n2 2 4 14\ndirect\n0.668407 0.662222 0.352358 Mg\n0.331593 0.337778 0.647642 Mg\n0.727046 0.151513 0.816865 Cu\n0.272954 0.848487 0.183135 Cu\n0.826703 0.681515 0.901434 P\n0.173297 0.318485 0.098566 P\n0.773631 0.205090 0.384697 P\n0.226369 0.794910 0.615303 P\n0.911601 0.702198 0.100374 O\n0.088399 0.297802 0.899626 O\n0.709652 0.855774 0.864468 O\n0.290348 0.144226 0.135532 O\n0.644749 0.443157 0.834636 O\n0.355251 0.556843 0.165364 O\n0.391334 0.644611 0.561750 O\n0.608666 0.355389 0.438250 O\n0.973528 0.217852 0.526284 O\n0.026472 0.782148 0.473716 O\n0.909009 0.294945 0.204838 O\n0.391289 0.040020 0.679452 O\n0.608711 0.959980 0.320548 O\n0.090991 0.705055 0.795162 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mg-O-P",
"density": 3.549202623650019,
"density_atomic": 0.08980782017277371,
"volume": 244.96753130936762,
"volume_molar": 6.705586159885085,
"formula_full": "Mg2 Cu2 P4 O14",
"formula_reduced": "MgCuP2O7",
"formula_anonymous": "ABC2D7",
"energy": -157.61428983,
"energy_per_atom": -7.164285901363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.99628983,
"band_gap": 0.3723000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.253000Z",
"spacegroup": 2
},
{
"id": "mp-1227160",
"created_at": "2022-09-04T14:45:29.436506Z",
"structure_string": "Ca2 Tm2 Mn4 O12\n1.0\n5.310593 0.000000 0.000000\n0.000000 5.542423 0.000000\n0.000000 0.000000 7.566012\nCa Tm Mn O\n2 2 4 12\ndirect\n0.236970 0.446505 0.500000 Ca\n0.763030 0.946505 0.500000 Ca\n0.265429 0.569352 0.000000 Tm\n0.734571 0.069352 0.000000 Tm\n0.753678 0.502302 0.749076 Mn\n0.246322 0.002302 0.250924 Mn\n0.753678 0.502302 0.250924 Mn\n0.246322 0.002302 0.749076 Mn\n0.144288 0.966163 0.000000 O\n0.855712 0.466163 0.000000 O\n0.335945 0.029220 0.500000 O\n0.664055 0.529220 0.500000 O\n0.545611 0.796974 0.811906 O\n0.454389 0.296974 0.188094 O\n0.941596 0.195105 0.285397 O\n0.058404 0.695105 0.714603 O\n0.941596 0.195105 0.714603 O\n0.058404 0.695105 0.285397 O\n0.545611 0.796974 0.188094 O\n0.454389 0.296974 0.811906 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Tm",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Tm",
"density": 6.187237682898189,
"density_atomic": 0.08980908733165031,
"volume": 222.69461358785733,
"volume_molar": 6.7054915475994274,
"formula_full": "Ca2 Tm2 Mn4 O12",
"formula_reduced": "CaTmMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -164.94476007999998,
"energy_per_atom": -8.247238004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.02876008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0007902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.155000Z",
"spacegroup": 26
},
{
"id": "mp-1222099",
"created_at": "2022-09-04T14:41:10.526756Z",
"structure_string": "Mg1 Cr8 Fe3 O16\n1.0\n-4.279832 -4.279832 0.000000\n0.000000 0.000000 -8.510469\n4.279832 -4.279832 0.000000\nMg Cr Fe O\n1 8 3 16\ndirect\n0.250000 0.125000 0.000000 Mg\n0.750000 0.249817 0.750924 Cr\n0.250000 0.750300 0.249818 Cr\n0.750000 0.249817 0.249076 Cr\n0.250000 0.750300 0.750182 Cr\n0.499818 0.499700 0.000000 Cr\n0.000924 0.000183 0.500000 Cr\n0.000182 0.499700 0.000000 Cr\n0.499076 0.000183 0.500000 Cr\n0.750000 0.625000 0.500000 Fe\n0.750000 0.875046 0.000000 Fe\n0.250000 0.374954 0.500000 Fe\n0.750000 0.487344 0.223599 O\n0.250000 0.989034 0.727344 O\n0.750000 0.487344 0.776401 O\n0.250000 0.989034 0.272656 O\n0.977344 0.260966 0.000000 O\n0.473599 0.762656 0.500000 O\n0.522656 0.260966 0.000000 O\n0.026401 0.762656 0.500000 O\n0.250000 0.512102 0.776603 O\n0.750000 0.011835 0.276763 O\n0.250000 0.512102 0.223397 O\n0.750000 0.011835 0.723237 O\n0.026603 0.737898 0.000000 O\n0.526763 0.238165 0.500000 O\n0.473397 0.737898 0.000000 O\n0.973237 0.238165 0.500000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Mg-O",
"density": 4.600711091791091,
"density_atomic": 0.08980925594885344,
"volume": 311.7718736690799,
"volume_molar": 6.705478958014775,
"formula_full": "Mg1 Cr8 Fe3 O16",
"formula_reduced": "MgCr8Fe3O16",
"formula_anonymous": "AB3C8D16",
"energy": -247.40202687,
"energy_per_atom": -8.83578667392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.65002687,
"band_gap": 2.625900000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0000194,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.575000Z",
"spacegroup": 115
}
]
}