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=12178",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12176",
"results": [
{
"id": "mp-29077",
"created_at": "2022-09-04T14:43:59.481392Z",
"structure_string": "Li8 Bi8 O24\n1.0\n5.037318 0.000000 0.000000\n0.000000 9.020760 0.000000\n0.000000 0.000000 10.945861\nLi Bi O\n8 8 24\ndirect\n0.500565 0.712418 0.403449 Li\n0.000565 0.287582 0.096551 Li\n0.499435 0.212418 0.096551 Li\n0.999435 0.787582 0.403449 Li\n0.499435 0.287582 0.596551 Li\n0.999435 0.712418 0.903449 Li\n0.500565 0.787582 0.903449 Li\n0.000565 0.212418 0.596551 Li\n0.496266 0.086148 0.363436 Bi\n0.996266 0.913852 0.136564 Bi\n0.503734 0.586148 0.136564 Bi\n0.003734 0.413852 0.363436 Bi\n0.503734 0.913852 0.636564 Bi\n0.003734 0.086148 0.863436 Bi\n0.496266 0.413852 0.863436 Bi\n0.996266 0.586148 0.636564 Bi\n0.750000 0.750000 0.722138 O\n0.250000 0.250000 0.777862 O\n0.250000 0.250000 0.277862 O\n0.750000 0.750000 0.222138 O\n0.250000 0.750000 0.050349 O\n0.750000 0.250000 0.449651 O\n0.750000 0.250000 0.949651 O\n0.250000 0.750000 0.550349 O\n0.689969 0.595376 0.957376 O\n0.189969 0.404624 0.542624 O\n0.310031 0.095376 0.542624 O\n0.810031 0.904624 0.957376 O\n0.310031 0.404624 0.042624 O\n0.810031 0.595376 0.457376 O\n0.689969 0.904624 0.457376 O\n0.189969 0.095376 0.042624 O\n0.224790 0.584535 0.799940 O\n0.724790 0.415465 0.700060 O\n0.775210 0.084535 0.700060 O\n0.275210 0.915465 0.799940 O\n0.775210 0.415465 0.200060 O\n0.275210 0.584535 0.299940 O\n0.224790 0.915465 0.299940 O\n0.724790 0.084535 0.200060 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O",
"density": 7.048850559307395,
"density_atomic": 0.080420647574154,
"volume": 497.3847041348049,
"volume_molar": 7.488301750426873,
"formula_full": "Li8 Bi8 O24",
"formula_reduced": "LiBiO3",
"formula_anonymous": "ABC3",
"energy": -230.55467887,
"energy_per_atom": -5.76386697175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.06667887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001763,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.299000Z",
"spacegroup": 56
},
{
"id": "mp-1147631",
"created_at": "2022-09-04T14:43:59.487287Z",
"structure_string": "Li1 Cu1 O1 F1\n1.0\n2.794498 0.000000 0.000000\n0.000000 2.794498 0.000000\n0.000000 0.000000 4.988393\nLi Cu O F\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 F\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Li",
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-Li-O",
"density": 4.496459924487391,
"density_atomic": 0.10268138641726066,
"volume": 38.95545375425125,
"volume_molar": 5.864880646944288,
"formula_full": "Li1 Cu1 O1 F1",
"formula_reduced": "LiCuOF",
"formula_anonymous": "ABCD",
"energy": -20.59786222,
"energy_per_atom": -5.149465555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.44886222,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0098238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.453000Z",
"spacegroup": 123
},
{
"id": "mp-11416",
"created_at": "2022-09-04T14:43:59.488226Z",
"structure_string": "Ta1 Ga3\n1.0\n-1.915701 1.915701 4.384035\n1.915701 -1.915701 4.384035\n1.915701 1.915701 -4.384035\nTa Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ta",
"Ga"
],
"chemical_system": "Ga-Ta",
"density": 10.065941076360662,
"density_atomic": 0.06215420780014265,
"volume": 64.35606118353293,
"volume_molar": 9.689031480160187,
"formula_full": "Ta1 Ga3",
"formula_reduced": "TaGa3",
"formula_anonymous": "AB3",
"energy": -21.61833696,
"energy_per_atom": -5.40458424,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.61833696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022315,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.453000Z",
"spacegroup": 139
},
{
"id": "mp-1202040",
"created_at": "2022-09-04T14:43:59.490547Z",
"structure_string": "Sm2 H24 N6 O30\n1.0\n6.987515 0.000000 0.000000\n-3.160687 8.881575 0.000000\n-0.369023 -4.653532 11.079609\nSm H N O\n2 24 6 30\ndirect\n0.903417 0.603742 0.778284 Sm\n0.096583 0.396258 0.221716 Sm\n0.738894 0.647553 0.024882 H\n0.261106 0.352447 0.975118 H\n0.783314 0.483976 0.981537 H\n0.216686 0.516024 0.018463 H\n0.730125 0.658514 0.557483 H\n0.269875 0.341486 0.442517 H\n0.776933 0.495184 0.507053 H\n0.223067 0.504816 0.492947 H\n0.748336 0.891404 0.881838 H\n0.251664 0.108596 0.118162 H\n0.568863 0.738754 0.783779 H\n0.431137 0.261246 0.216221 H\n0.479579 0.352219 0.774845 H\n0.520421 0.647781 0.225155 H\n0.475315 0.337794 0.638826 H\n0.524685 0.662206 0.361174 H\n0.412025 0.182578 0.885395 H\n0.587975 0.817422 0.114605 H\n0.204433 0.141513 0.805941 H\n0.795567 0.858487 0.194059 H\n0.442365 0.172061 0.435143 H\n0.557635 0.827939 0.564857 H\n0.225212 0.117648 0.474652 H\n0.774788 0.882352 0.525348 H\n0.241140 0.816218 0.680102 N\n0.758860 0.183782 0.319898 N\n0.249427 0.827383 0.997426 N\n0.750573 0.172617 0.002574 N\n0.945808 0.281254 0.686618 N\n0.054192 0.718746 0.313382 N\n0.773334 0.568077 0.954957 O\n0.226666 0.431923 0.045043 O\n0.762507 0.575809 0.580847 O\n0.237493 0.424191 0.419153 O\n0.708297 0.776727 0.826700 O\n0.291703 0.223273 0.173300 O\n0.546580 0.408368 0.722781 O\n0.453420 0.591632 0.277219 O\n0.325656 0.233162 0.859587 O\n0.674344 0.766838 0.140413 O\n0.344828 0.213809 0.482871 O\n0.655172 0.786191 0.517129 O\n0.229224 0.672343 0.670593 O\n0.770776 0.327657 0.329407 O\n0.112414 0.870069 0.735652 O\n0.887586 0.129931 0.264348 O\n0.373529 0.898145 0.637495 O\n0.626471 0.101855 0.362505 O\n0.231113 0.682889 0.927130 O\n0.768887 0.317111 0.072870 O\n0.115525 0.882149 0.974745 O\n0.884475 0.117851 0.025255 O\n0.393482 0.911804 0.084848 O\n0.606518 0.088196 0.915152 O\n0.943135 0.356854 0.798558 O\n0.056865 0.643146 0.201442 O\n0.919401 0.349977 0.615507 O\n0.080599 0.650023 0.384493 O\n0.974694 0.150783 0.650090 O\n0.025306 0.849217 0.349910 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Sm",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Sm",
"density": 2.146746848372221,
"density_atomic": 0.09016843135469496,
"volume": 687.6020694660974,
"volume_molar": 6.67876846643893,
"formula_full": "Sm2 H24 N6 O30",
"formula_reduced": "SmH12(NO5)3",
"formula_anonymous": "AB3C12D15",
"energy": -373.48855476,
"energy_per_atom": -6.024008947741936,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.87855476,
"band_gap": 3.3931,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1626122,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.490000Z",
"spacegroup": 2
},
{
"id": "mp-1399051",
"created_at": "2022-09-04T14:43:59.495682Z",
"structure_string": "Nb2 P2 H2 O10\n1.0\n5.367303 0.000000 0.000000\n-0.704000 5.405218 0.000000\n-2.074331 -2.887918 6.831242\nNb P H O\n2 2 2 10\ndirect\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.328063 0.648222 0.228232 P\n0.671937 0.351778 0.771768 P\n0.636974 0.976953 0.333923 H\n0.363026 0.023047 0.666077 H\n0.160716 0.968863 0.718400 O\n0.278641 0.800259 0.375731 O\n0.723212 0.647683 0.658957 O\n0.623943 0.752728 0.076945 O\n0.129114 0.688920 0.121793 O\n0.870886 0.311080 0.878207 O\n0.376057 0.247272 0.923055 O\n0.276788 0.352317 0.341043 O\n0.721359 0.199741 0.624269 O\n0.839284 0.031137 0.281600 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Nb",
"P",
"H",
"O"
],
"chemical_system": "H-Nb-O-P",
"density": 3.4333686145502376,
"density_atomic": 0.08073298019787689,
"volume": 198.18418644752032,
"volume_molar": 7.459331669956573,
"formula_full": "Nb2 P2 H2 O10",
"formula_reduced": "NbPHO5",
"formula_anonymous": "ABCD5",
"energy": -82.16955236999999,
"energy_per_atom": -5.135597023124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.94155237,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.612000Z",
"spacegroup": 2
},
{
"id": "mp-676933",
"created_at": "2022-09-04T14:43:59.502468Z",
"structure_string": "Ce1 Al8 O16\n1.0\n3.590341 0.000000 0.000000\n0.000000 3.676061 0.000000\n0.000000 0.000000 28.494179\nCe Al O\n1 8 16\ndirect\n0.500000 0.000000 0.312314 Ce\n0.000000 0.500000 0.997193 Al\n0.000000 0.500000 0.118279 Al\n0.000000 0.500000 0.239976 Al\n0.000000 0.500000 0.506317 Al\n0.000000 0.500000 0.627889 Al\n0.000000 0.500000 0.384560 Al\n0.000000 0.500000 0.751123 Al\n0.000000 0.500000 0.874792 Al\n0.000000 0.500000 0.060925 O\n0.000000 0.500000 0.312288 O\n0.000000 0.500000 0.563460 O\n0.000000 0.500000 0.689334 O\n0.000000 0.500000 0.812938 O\n0.000000 0.500000 0.936524 O\n0.500000 0.500000 0.250775 O\n0.500000 0.500000 0.373759 O\n0.500000 0.500000 0.626046 O\n0.500000 0.500000 0.750811 O\n0.500000 0.500000 0.874344 O\n0.000000 0.000000 0.999902 O\n0.000000 0.500000 0.174952 O\n0.000000 0.000000 0.251809 O\n0.000000 0.500000 0.449463 O\n0.000000 0.000000 0.372727 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Ce",
"Al",
"O"
],
"chemical_system": "Al-Ce-O",
"density": 2.7020704059689327,
"density_atomic": 0.06647608776459411,
"volume": 376.0750796366099,
"volume_molar": 9.059108263599498,
"formula_full": "Ce1 Al8 O16",
"formula_reduced": "CeAl8O16",
"formula_anonymous": "AB8C16",
"energy": -175.97581051,
"energy_per_atom": -7.0390324204,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.98381051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9769465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.250000Z",
"spacegroup": 25
},
{
"id": "mp-1104406",
"created_at": "2022-09-04T14:43:59.509695Z",
"structure_string": "Sc4 Si4 Pt6\n1.0\n4.072040 0.000000 0.000000\n0.000000 6.410187 0.000000\n0.000000 0.000000 8.765643\nSc Si Pt\n4 4 6\ndirect\n0.000000 0.891044 0.329970 Sc\n0.000000 0.108956 0.670030 Sc\n0.000000 0.391044 0.170030 Sc\n0.000000 0.608956 0.829970 Sc\n0.500000 0.575697 0.349149 Si\n0.500000 0.424303 0.650851 Si\n0.500000 0.075697 0.150851 Si\n0.500000 0.924303 0.849149 Si\n0.500000 0.690620 0.086609 Pt\n0.500000 0.309380 0.913391 Pt\n0.500000 0.190620 0.413391 Pt\n0.500000 0.809380 0.586609 Pt\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sc",
"Si",
"Pt"
],
"chemical_system": "Pt-Sc-Si",
"density": 10.615215940278324,
"density_atomic": 0.06118733275112082,
"volume": 228.80552837537357,
"volume_molar": 9.842136418161957,
"formula_full": "Sc4 Si4 Pt6",
"formula_reduced": "Sc2Si2Pt3",
"formula_anonymous": "A2B2C3",
"energy": -100.12864023,
"energy_per_atom": -7.152045730714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.12864023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.37e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.107000Z",
"spacegroup": 55
},
{
"id": "mp-738718",
"created_at": "2022-09-04T14:43:59.512391Z",
"structure_string": "Na10 P6 H96 C8 N2 O54 F6\n1.0\n6.487134 0.000000 0.000000\n0.451981 13.568670 0.000000\n0.374727 0.191825 19.630051\nNa P H C N O F\n10 6 96 8 2 54 6\ndirect\n0.998019 0.441527 0.422777 Na\n0.001981 0.558473 0.577223 Na\n0.246429 0.250626 0.367261 Na\n0.753571 0.749374 0.632739 Na\n0.983647 0.935678 0.574704 Na\n0.016353 0.064322 0.425296 Na\n0.917061 0.807860 0.958839 Na\n0.082939 0.192140 0.041161 Na\n0.645481 0.319582 0.055938 Na\n0.354519 0.680418 0.944062 Na\n0.622557 0.755054 0.401148 P\n0.377443 0.244946 0.598852 P\n0.646780 0.468865 0.194400 P\n0.353220 0.531135 0.805600 P\n0.379914 0.965212 0.807492 P\n0.620086 0.034788 0.192508 P\n0.618836 0.471442 0.340281 H\n0.381164 0.528558 0.659719 H\n0.612702 0.553199 0.398585 H\n0.387298 0.446801 0.601415 H\n0.023140 0.409670 0.272228 H\n0.976860 0.590330 0.727772 H\n0.254562 0.423717 0.291025 H\n0.745438 0.576283 0.708975 H\n0.283552 0.908645 0.951639 H\n0.716448 0.091355 0.048361 H\n0.214240 0.917367 0.028481 H\n0.785760 0.082633 0.971519 H\n0.608738 0.870231 0.510316 H\n0.391262 0.129769 0.489684 H\n0.533535 0.914671 0.580283 H\n0.466465 0.085329 0.419717 H\n0.277218 0.484928 0.106903 H\n0.722782 0.515072 0.893097 H\n0.038312 0.484948 0.129994 H\n0.961688 0.515052 0.870006 H\n0.993274 0.346840 0.557914 H\n0.006726 0.653160 0.442086 H\n0.758035 0.381035 0.552209 H\n0.241965 0.618965 0.447791 H\n0.998199 0.891408 0.719445 H\n0.001801 0.108592 0.280555 H\n0.760825 0.909093 0.728099 H\n0.239175 0.090907 0.271901 H\n0.552600 0.583024 0.576869 H\n0.447400 0.416976 0.423131 H\n0.622610 0.640680 0.511765 H\n0.377390 0.359320 0.488235 H\n0.785300 0.255770 0.381305 H\n0.214700 0.744230 0.618695 H\n0.848968 0.251160 0.458655 H\n0.151032 0.748840 0.541345 H\n0.568964 0.316365 0.292039 H\n0.431036 0.683635 0.707961 H\n0.630151 0.201566 0.288896 H\n0.369849 0.798434 0.711104 H\n0.770540 0.971344 0.878124 H\n0.229460 0.028656 0.121876 H\n0.007282 0.986658 0.896005 H\n0.992718 0.013342 0.103995 H\n0.531975 0.846661 0.026867 H\n0.468025 0.153339 0.973133 H\n0.695380 0.890582 0.074849 H\n0.304620 0.109418 0.925151 H\n0.928030 0.396727 0.963986 H\n0.071970 0.603273 0.036014 H\n0.046371 0.400491 0.031837 H\n0.953629 0.599509 0.968163 H\n0.153503 0.807089 0.827283 H\n0.846497 0.192911 0.172717 H\n0.107110 0.694280 0.839552 H\n0.892890 0.305720 0.160448 H\n0.454197 0.430808 0.933716 H\n0.545803 0.569192 0.066284 H\n0.357841 0.327228 0.950281 H\n0.642159 0.672772 0.049719 H\n0.307482 0.297468 0.139230 H\n0.692518 0.702532 0.860770 H\n0.381846 0.186151 0.141601 H\n0.618154 0.813849 0.858399 H\n0.366487 0.042237 0.605984 H\n0.633513 0.957763 0.394016 H\n0.308547 0.962384 0.663237 H\n0.691453 0.037616 0.336763 H\n0.012133 0.851485 0.439765 H\n0.987867 0.148515 0.560235 H\n0.248236 0.878369 0.447542 H\n0.751764 0.121631 0.552458 H\n0.321727 0.831483 0.147686 H\n0.678273 0.168517 0.852314 H\n0.461192 0.757922 0.207817 H\n0.538808 0.242078 0.792183 H\n0.327276 0.700347 0.141199 H\n0.672724 0.299653 0.858801 H\n0.003131 0.664512 0.295748 H\n0.996869 0.335488 0.704252 H\n0.139411 0.602236 0.227373 H\n0.860589 0.397764 0.772627 H\n0.280461 0.661176 0.292723 H\n0.719539 0.338824 0.707277 H\n0.812832 0.760574 0.213042 H\n0.187168 0.239426 0.786958 H\n0.942794 0.833025 0.150040 H\n0.057206 0.166975 0.849960 H\n0.950086 0.700590 0.144396 H\n0.049914 0.299410 0.855604 H\n0.991672 0.839797 0.301920 H\n0.008328 0.160203 0.698080 H\n0.268452 0.842159 0.299940 H\n0.731548 0.157841 0.700060 H\n0.122941 0.913320 0.238892 H\n0.877059 0.086680 0.761108 H\n0.324495 0.762287 0.176477 C\n0.675505 0.237713 0.823523 C\n0.140569 0.664365 0.262476 C\n0.859431 0.335635 0.737524 C\n0.946834 0.763543 0.178833 C\n0.053166 0.236457 0.821167 C\n0.129550 0.845144 0.269206 C\n0.870450 0.154856 0.730794 C\n0.136096 0.758808 0.221555 N\n0.863904 0.241192 0.778445 N\n0.854079 0.752617 0.411518 O\n0.145921 0.247383 0.588482 O\n0.511238 0.664388 0.427740 O\n0.488762 0.335612 0.572260 O\n0.514263 0.853686 0.420270 O\n0.485737 0.146314 0.579730 O\n0.542527 0.459004 0.125637 O\n0.457473 0.540996 0.874363 O\n0.521014 0.434666 0.256468 O\n0.478986 0.565334 0.743532 O\n0.872867 0.431465 0.194165 O\n0.127133 0.568535 0.805835 O\n0.605360 0.929387 0.812707 O\n0.394640 0.070613 0.187293 O\n0.251387 0.899880 0.762474 O\n0.748613 0.100120 0.237526 O\n0.276225 0.993321 0.875688 O\n0.723775 0.006679 0.124312 O\n0.661395 0.484213 0.387319 O\n0.338605 0.515787 0.612681 O\n0.122184 0.400599 0.309771 O\n0.877816 0.599401 0.690229 O\n0.261166 0.868365 0.993413 O\n0.738834 0.131635 0.006587 O\n0.653807 0.880725 0.557164 O\n0.346193 0.119275 0.442836 O\n0.133986 0.499562 0.091176 O\n0.866014 0.500438 0.908824 O\n0.899323 0.399988 0.539385 O\n0.100677 0.600012 0.460615 O\n0.868606 0.889631 0.694106 O\n0.131394 0.110369 0.305894 O\n0.667147 0.622649 0.558244 O\n0.332853 0.377351 0.441756 O\n0.905141 0.251119 0.412429 O\n0.094859 0.748881 0.587571 O\n0.584975 0.254937 0.320187 O\n0.415025 0.745063 0.679813 O\n0.865262 0.984116 0.916070 O\n0.134738 0.015884 0.083930 O\n0.672423 0.834088 0.045032 O\n0.327577 0.165912 0.954968 O\n0.971524 0.354549 0.003138 O\n0.028476 0.645451 0.996862 O\n0.120731 0.757973 0.863118 O\n0.879269 0.242027 0.136882 O\n0.465887 0.371551 0.963135 O\n0.534113 0.628449 0.036865 O\n0.361707 0.244286 0.110599 O\n0.638293 0.755714 0.889401 O\n0.307403 0.975319 0.614335 O\n0.692597 0.024681 0.385665 O\n0.104606 0.899289 0.460532 O\n0.895394 0.100711 0.539468 O\n0.598724 0.749126 0.318679 F\n0.401276 0.250874 0.681321 F\n0.660439 0.586842 0.203669 F\n0.339561 0.413158 0.796331 F\n0.390686 0.067737 0.765253 F\n0.609314 0.932263 0.234747 F\n",
"nsites": 182,
"nelements": 7,
"elements": [
"Na",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-Na-O-P",
"density": 1.5516421949266206,
"density_atomic": 0.10533187398684833,
"volume": 1727.8720401644464,
"volume_molar": 5.717301451175094,
"formula_full": "Na10 P6 H96 C8 N2 O54 F6",
"formula_reduced": "Na5P3H48C4N(O9F)3",
"formula_anonymous": "AB3C3D4E5F27G48",
"energy": -991.89508611,
"energy_per_atom": -5.449973000604396,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -951.30308611,
"band_gap": 4.4658,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021782,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.007000Z",
"spacegroup": 2
},
{
"id": "mp-1217310",
"created_at": "2022-09-04T14:43:59.518829Z",
"structure_string": "Th2 Mn2 Al2\n1.0\n-2.786376 2.787067 3.824900\n2.786376 -2.787067 3.824900\n2.786376 2.787067 -3.824900\nTh Mn Al\n2 2 2\ndirect\n0.135241 0.885241 0.250000 Th\n0.864759 0.114759 0.750000 Th\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Mn",
"Al"
],
"chemical_system": "Al-Mn-Th",
"density": 8.775723828358029,
"density_atomic": 0.050499147188326154,
"volume": 118.81388764099793,
"volume_molar": 11.925232593615233,
"formula_full": "Th2 Mn2 Al2",
"formula_reduced": "ThMnAl",
"formula_anonymous": "ABC",
"energy": -41.91959077,
"energy_per_atom": -6.9865984616666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.91959077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8825107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.398000Z",
"spacegroup": 74
},
{
"id": "mp-1100606",
"created_at": "2022-09-04T14:43:59.529598Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.884529 0.000000 0.000000\n0.000000 8.406600 0.000000\n0.000000 0.064767 11.820084\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.749413 0.880713 Li\n0.500000 0.252277 0.628231 Li\n0.500000 0.748486 0.373629 Li\n0.000000 0.509290 0.004093 Li\n0.000000 0.997108 0.751691 Li\n0.000000 0.504673 0.499702 Li\n0.500000 0.253908 0.122082 Li\n0.000000 0.985805 0.244579 Li\n0.500000 0.749659 0.121542 Li\n0.000000 0.990301 0.002082 Mn\n0.500000 0.253694 0.374264 Mn\n0.000000 0.500905 0.751303 Co\n0.000000 0.997448 0.500932 Co\n0.000000 0.527928 0.242498 Co\n0.500000 0.251293 0.875486 Co\n0.500000 0.746463 0.623800 Co\n0.500000 0.004245 0.887245 O\n0.500000 0.503577 0.633743 O\n0.500000 0.016218 0.390222 O\n0.000000 0.772446 0.999445 O\n0.000000 0.252597 0.754507 O\n0.000000 0.750655 0.504978 O\n0.500000 0.494813 0.133105 O\n0.000000 0.241822 0.265941 O\n0.500000 0.493941 0.867816 O\n0.500000 0.995421 0.610771 O\n0.500000 0.477956 0.366349 O\n0.000000 0.233297 0.994207 O\n0.000000 0.746682 0.741987 O\n0.000000 0.253654 0.486008 O\n0.500000 0.002860 0.111911 O\n0.000000 0.741168 0.255139 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.188634050135404,
"density_atomic": 0.11164367463963072,
"volume": 286.62618015119324,
"volume_molar": 5.394072507411262,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.66212128,
"energy_per_atom": -6.52069129,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.14412128,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.916000Z",
"spacegroup": 6
},
{
"id": "mp-1209865",
"created_at": "2022-09-04T14:43:59.531821Z",
"structure_string": "Nb4 Se4 Br4\n1.0\n0.000000 5.280063 5.280063\n5.280063 0.000000 5.280063\n5.280063 5.280063 0.000000\nNb Se Br\n4 4 4\ndirect\n0.351710 0.351710 0.351710 Nb\n0.351710 0.351710 0.944871 Nb\n0.351710 0.944871 0.351710 Nb\n0.944871 0.351710 0.351710 Nb\n0.115401 0.115401 0.115401 Se\n0.115401 0.115401 0.653796 Se\n0.115401 0.653796 0.115401 Se\n0.653796 0.115401 0.115401 Se\n0.619148 0.619148 0.619148 Br\n0.619148 0.619148 0.142555 Br\n0.619148 0.142555 0.619148 Br\n0.142555 0.619148 0.619148 Br\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"Se",
"Br"
],
"chemical_system": "Br-Nb-Se",
"density": 5.680236461322882,
"density_atomic": 0.040759977641522366,
"volume": 294.40644216093847,
"volume_molar": 14.77464196119975,
"formula_full": "Nb4 Se4 Br4",
"formula_reduced": "NbSeBr",
"formula_anonymous": "ABC",
"energy": -75.60962261,
"energy_per_atom": -6.300801884166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.58562261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0005549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.666000Z",
"spacegroup": 216
},
{
"id": "mp-3094",
"created_at": "2022-09-04T14:43:59.532456Z",
"structure_string": "Sr4 Al8 O16\n1.0\n8.917606 0.000000 0.000000\n0.000000 5.213886 0.000000\n0.000000 0.524083 8.531299\nSr Al O\n4 8 16\ndirect\n0.490579 0.201467 0.972778 Sr\n0.990579 0.798533 0.027222 Sr\n0.497280 0.253801 0.514383 Sr\n0.997280 0.746199 0.485617 Sr\n0.668320 0.795717 0.318779 Al\n0.168320 0.204283 0.681221 Al\n0.168259 0.220226 0.292669 Al\n0.668259 0.779774 0.707331 Al\n0.337574 0.725762 0.200450 Al\n0.837574 0.274238 0.799550 Al\n0.330705 0.715203 0.810876 Al\n0.830705 0.284797 0.189124 Al\n0.384109 0.643657 0.008625 O\n0.884109 0.356343 0.991375 O\n0.714354 0.881386 0.511211 O\n0.214354 0.118614 0.488789 O\n0.167245 0.909885 0.798288 O\n0.667245 0.090115 0.201712 O\n0.797076 0.939384 0.824245 O\n0.297076 0.060616 0.175755 O\n0.484662 0.900615 0.735586 O\n0.984662 0.099385 0.264414 O\n0.990121 0.351604 0.673815 O\n0.490121 0.648396 0.326185 O\n0.170823 0.560937 0.264252 O\n0.670823 0.439063 0.735748 O\n0.314694 0.414184 0.729600 O\n0.814694 0.585816 0.270400 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Al",
"O"
],
"chemical_system": "Al-O-Sr",
"density": 3.442440213941148,
"density_atomic": 0.07058835427059083,
"volume": 396.6659980861123,
"volume_molar": 8.531351697073069,
"formula_full": "Sr4 Al8 O16",
"formula_reduced": "SrAl2O4",
"formula_anonymous": "AB2C4",
"energy": -212.74907521,
"energy_per_atom": -7.5981812575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.75707521,
"band_gap": 4.142,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.799000Z",
"spacegroup": 4
}
]
}